Platinum: protein-ligand affinity change upon mutation database

Protein Name Mutation Ligand ID Uniprot ID

Protein Name Mutation Is in binding site? Chain Distance to Ligand RSA SST Hydrogen Bonds Ligand ID Ligand Name Formula Smiles Polymer Type Type Description Molecular Weight #Heavy Atoms LogP #H-Bond Acceptors #H-Bond Donors #Rotatabe Bonds #Rings Labute ASA TPSA Affinity Constant Affinity Reference (nM) Affinity Mutant (nM) Affinity Measured By Temperature (°C) pH ΔAffinity (nM) Affinity Fold Change Reference PDB ID Mutant PDB ID DUET prediction mCSM-PPI prediction Uniprot Organism Protein Classification Structure Solved By Resolution R Value R Free Stoichiometry PMID
Protease I84V YES A 3.2819599999999998 19.2% extended strand no hbonds 017 " (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3- YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]- 1-BENZYL-2-HYDROXYPROPYLCARBAMATE C27 H37 N3 O7 S CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)N Bound ligand NON-POLYMER 547.664 38 3.4561 8 3 13 4 223.657720718 140.42 Ki 1 3.20 kinetic NR 5 -2.20 -3.20 2IEN 2IEO -1.602 -0.33 P03367 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.3 0.204 0.20199999999999999 DIMERIC (AUTHOR) 15066436
Protease V82A YES A 3.2915900000000002 38.2% bend no hbonds 017 " (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3- YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]- 1-BENZYL-2-HYDROXYPROPYLCARBAMATE C27 H37 N3 O7 S CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)N Bound ligand NON-POLYMER 547.664 38 3.4561 8 3 13 4 223.657720718 140.42 Ki 1 1.30 kinetic NR 5 -0.30 -1.30 2IEN 2IDW -1.395 -0.636 P03367 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.3 0.204 0.20199999999999999 DIMERIC (AUTHOR) 15066436
HIV-1 Protease D30N/N88D YES A 3.1108599999999997 No reference PDB No reference PDB No reference PDB 017 " Darunavir C27 H37 N3 O7 S CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)N Bound ligand NON-POLYMER 547.664 38 3.4561 8 3 13 4 223.657720718 140.42 KD 0.0040 0.0260 ITC NR 5 -0.0220 -6.50 None 3LZV NA Not in interface P03369 HIV-1 M HYDROLASE X-RAY DIFFRACTION 2.15 0.18100000000000002 0.23600000000000002 DIMERIC (AUTHOR) 20660190
HIV-1 Protease PR G48V YES A 3.13993 16.6% extended strand no hbonds 017 " Darunavir C27 H37 N3 O7 S CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)N Bound ligand NON-POLYMER 547.664 38 3.4561 8 3 13 4 223.657720718 140.42 Ki 0.580 17 Kinetic 26 5.6 -16.420 -29.3103 3TKW 3CYW 0.437 Not in interface P03366 HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 HYDROLASE X-RAY DIFFRACTION 1.55 0.16699999999999998 0.231 DIMERIC (AUTHOR) 18597780
HIV-1 Protease PR I50V YES A 2.97832 116.9% h-bonded turn no hbonds 017 " Darunavir C27 H37 N3 O7 S CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)N Bound ligand NON-POLYMER 547.664 38 3.4561 8 3 13 4 223.657720718 140.42 Ki 0.580 18 Kinetic 26 5.6 -17.420 -31.0345 3TKW None -1.086 Not in interface P03366 HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 HYDROLASE X-RAY DIFFRACTION 1.55 0.16699999999999998 0.231 DIMERIC (AUTHOR) 18597780
HIV-1 Protease PR I54M NO A 8.01463 38.8% extended strand no hbonds 017 " Darunavir C27 H37 N3 O7 S CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)N Bound ligand NON-POLYMER 547.664 38 3.4561 8 3 13 4 223.657720718 140.42 Ki 0.580 1.60 Kinetic 26 5.6 -1.020 -2.7586 3TKW 3D1Z -0.611 Not in interface P03366 HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 HYDROLASE X-RAY DIFFRACTION 1.55 0.16699999999999998 0.231 DIMERIC (AUTHOR) 18597780
HIV-1 Protease PR I54V NO A 8.01463 38.8% extended strand no hbonds 017 " Darunavir C27 H37 N3 O7 S CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)N Bound ligand NON-POLYMER 547.664 38 3.4561 8 3 13 4 223.657720718 140.42 Ki 0.580 5 Kinetic 26 5.6 -4.420 -8.6207 3TKW 3D20 -0.91 Not in interface P03366 HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 HYDROLASE X-RAY DIFFRACTION 1.55 0.16699999999999998 0.231 DIMERIC (AUTHOR) 18597780
HIV-1 Protease M46L NO A 7.51129 No reference PDB No reference PDB No reference PDB 017 " Darunavir C27 H37 N3 O7 S CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)N Bound ligand NON-POLYMER 547.664 38 3.4561 8 3 13 4 223.657720718 140.42 Ki 0.490 4.90 Kinetic NR 5 -4.410 -10 None 2HS2 NA Not in interface Q7SSI0 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.22 0.14 0.195 DIMERIC (AUTHOR) 16962136
HIV-1 protease N88S NO A 7.53167 40.4% alpha helix no hbonds 017 " Darunavir C27 H37 N3 O7 S CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)N Bound ligand NON-POLYMER 547.664 38 3.4561 8 3 13 4 223.657720718 140.42 KD 0.0109 0.0870 ITC NR 5 -0.0761 -7.9817 3LZS 3LZU -0.291 Not in interface P24740 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.95 0.2 0.259 DIMERIC (AUTHOR) 20660190
HIV-1 Protease V32I YES A 3.92394 No reference PDB No reference PDB No reference PDB 017 " Darunavir C27 H37 N3 O7 S CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)N Bound ligand NON-POLYMER 547.664 38 3.4561 8 3 13 4 223.657720718 140.42 Ki 0.490 3.30 Kinetic NR 5 -2.810 -6.7347 None 2HS1 NA Not in interface Q7SSI0 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 0.84 0.124 0.149 DIMERIC (AUTHOR) 16962136
Protease D30N YES A 2.8144 39.5% bend saturated 065 " (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3- YL(2S,3R)-3-HYDROXY-4-(N-ISOBUTYLBENZO[D][1,3]DIOXOLE- 5-SULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE C28 H36 N2 O9 S CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc5c(c4)OCO5 Bound ligand NON-POLYMER 576.658 40 3.6026 9 2 13 5 233.904031441 132.86 Ki 0.270 4.60 Kinetic 37 5.6 -4.330 -17.0370 2Z4O 2QCI -0.287 Not in interface P03367 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.6 0.14400000000000002 0.205 DIMERIC (AUTHOR) 17696515
Protease I50V YES A 4.04513 114.9% h-bonded turn no hbonds 065 " (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3- YL(2S,3R)-3-HYDROXY-4-(N-ISOBUTYLBENZO[D][1,3]DIOXOLE- 5-SULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE C28 H36 N2 O9 S CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc5c(c4)OCO5 Bound ligand NON-POLYMER 576.658 40 3.6026 9 2 13 5 233.904031441 132.86 Ki 0.270 2.10 Kinetic 37 5.6 -1.830 -7.7778 2Z4O 2QD6 -0.958 -0.216 P03367 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.6 0.14400000000000002 0.205 DIMERIC (AUTHOR) 17696515
Protease I84V YES A 3.6984800000000004 21.7% extended strand no hbonds 065 " (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3- YL(2S,3R)-3-HYDROXY-4-(N-ISOBUTYLBENZO[D][1,3]DIOXOLE- 5-SULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE C28 H36 N2 O9 S CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc5c(c4)OCO5 Bound ligand NON-POLYMER 576.658 40 3.6026 9 2 13 5 233.904031441 132.86 Ki 0.270 0.850 Kinetic 37 5.6 -0.580 -3.1481 2Z4O 2QD8 -1.631 -0.433 P03367 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.6 0.14400000000000002 0.205 DIMERIC (AUTHOR) 17696515
Protease V82A YES A 3.3385 37.9% bend no hbonds 065 " (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3- YL(2S,3R)-3-HYDROXY-4-(N-ISOBUTYLBENZO[D][1,3]DIOXOLE- 5-SULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE C28 H36 N2 O9 S CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc5c(c4)OCO5 Bound ligand NON-POLYMER 576.658 40 3.6026 9 2 13 5 233.904031441 132.86 Ki 0.270 0.80 Kinetic 37 5.6 -0.530 -2.9630 2Z4O 2QD7 -1.388 -0.764 P03367 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.6 0.14400000000000002 0.205 DIMERIC (AUTHOR) 17696515
HIV-1 PROTEASE A82V/I84V YES A 3.5003800000000003 nan nan nan 0Q4 " N-[(2R)-2-({N~5~-[amino(iminio)methyl]-L- ornithyl-L-valyl}amino)-4-methylpentyl]-L- phenylalanyl-L-alpha-glutamyl-L-alanyl-L- norleucinamide C40 H70 N11 O8 CCCC[C@@H](C(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=[ Bound ligand peptide-like 833.053 59 -2.3555 9 12 35 1 347.318381837 327.58 Ki 24 275 Kinetics NR 5 -251 -11.4583 2AOE None NA Not in interface P04587 HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 (BH5 HYDROLASE X-RAY DIFFRACTION 1.54 0.13 0.198 DIMERIC (AUTHOR) 16218957
HIV-1 PROTEASE V82A YES A 4.33814 No reference PDB No reference PDB No reference PDB 0Q4 " N-[(2R)-2-({N~5~-[amino(iminio)methyl]-L- ornithyl-L-valyl}amino)-4-methylpentyl]-L- phenylalanyl-L-alpha-glutamyl-L-alanyl-L- norleucinamide C40 H70 N11 O8 CCCC[C@@H](C(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=[ Bound ligand peptide-like 833.053 59 -2.3555 9 12 35 1 347.318381837 327.58 Ki 75 24 Kinetics NR 5 51 3.1250 None 2AOE NA Not in interface P04587 HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 (BH5 HYDROLASE X-RAY DIFFRACTION 1.54 0.13 0.198 DIMERIC (AUTHOR) 16218957
PROTEASE RETROPEPSIN A71V/V82T/I84V YES A 3.49979 No reference PDB No reference PDB No reference PDB 0ZQ " N-{(3S)-3-[(tert-butoxycarbonyl)amino]-4- phenylbutyl}-L-phenylalanyl-L-alpha-glutamyl- L-phenylalaninamide C38 H49 N5 O7 CC(C)(C)OC(=O)N[C@H](CCN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N)Cc3ccccc3 Bound ligand peptide-like 687.825 50 3.2758 7 6 24 3 293.099162733 188.95 Ki 1.50 4.10 Kinetics NR NR -2.60 -2.7333 None 1LZQ NA Not in interface P03367 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 2.2 0.203 0.252 DIMERIC (AUTHOR) 12699382
Bifunctional P-450:NADPH-P450 reductase A328V YES A 3.95612 1.4% bend no hbonds 140 " N-Palmitoylglycine C18 H35 N O3 CCCCCCCCCCCCCCCC(=O)NCC(=O)O Bound ligand NON-POLYMER 313.475 22 4.6685 2 2 17 0 135.610407108 66.4 KD 320 45 Spectral Titrations NR 7.4 275 7.1111 1JPZ 1ZOA -0.508 Not in interface P14779 BACILLUS MEGATERIUM OXIDOREDUCTASE X-RAY DIFFRACTION 1.65 0.177 0.193 MONOMERIC (AUTHOR) 21875028
PROTEIN (HIV-1 PROTEASE) F82V YES A 4.73264 45.2% bend no hbonds 146 " [4R-(4ALPHA,5ALPHA,6ALPHA,7ALPHA)]-3,3'-{{TETRAHYDRO- 5,6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)- 1H-1,3-DIAZEPINE-1,3(2H)-DIYL]BIS(METHYLENE)]BIS[N- 1H-BENZIMIDAZOL-2-YLBENZAMIDE] C49 H44 N8 O5 c1ccc(cc1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2Cc3cccc(c3)C(=O)Nc4[nH]c5ccccc5n4)Cc6cccc(c6)C(=O)Nc7[nH]c8ccccc8n7)Cc9ccccc9)O)O Bound ligand NON-POLYMER 824.924 62 6.0584 7 6 14 9 356.638777634 179.57 Ki 3.80 0.260 Kinetic 20 NR 3.540 14.6154 1BWB None -1.401 Not in interface P04585 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.8 0.19899999999999998 0.0 DIMERIC (AUTHOR) 9790666
PROTEIN (HIV-1 PROTEASE) V82F/I84V YES A 3.6307 No reference PDB No reference PDB No reference PDB 146 " [4R-(4ALPHA,5ALPHA,6ALPHA,7ALPHA)]-3,3'-{{TETRAHYDRO- 5,6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)- 1H-1,3-DIAZEPINE-1,3(2H)-DIYL]BIS(METHYLENE)]BIS[N- 1H-BENZIMIDAZOL-2-YLBENZAMIDE] C49 H44 N8 O5 c1ccc(cc1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2Cc3cccc(c3)C(=O)Nc4[nH]c5ccccc5n4)Cc6cccc(c6)C(=O)Nc7[nH]c8ccccc8n7)Cc9ccccc9)O)O Bound ligand NON-POLYMER 824.924 62 6.0584 7 6 14 9 356.638777634 179.57 Ki 0.10 3.80 Kinetic 20 NR -3.70 -38 None 1BWB NA Not in interface P04585 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.8 0.19899999999999998 0.0 DIMERIC (AUTHOR) 9790666
PROTEIN (HIV-1 PROTEASE) V84I YES A 3.6307 19.6% extended strand no hbonds 146 " [4R-(4ALPHA,5ALPHA,6ALPHA,7ALPHA)]-3,3'-{{TETRAHYDRO- 5,6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)- 1H-1,3-DIAZEPINE-1,3(2H)-DIYL]BIS(METHYLENE)]BIS[N- 1H-BENZIMIDAZOL-2-YLBENZAMIDE] C49 H44 N8 O5 c1ccc(cc1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2Cc3cccc(c3)C(=O)Nc4[nH]c5ccccc5n4)Cc6cccc(c6)C(=O)Nc7[nH]c8ccccc8n7)Cc9ccccc9)O)O Bound ligand NON-POLYMER 824.924 62 6.0584 7 6 14 9 356.638777634 179.57 Ki 3.80 0.050 Kinetic 20 NR 3.750 76 1BWB None -0.818 Not in interface P04585 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.8 0.19899999999999998 0.0 DIMERIC (AUTHOR) 9790666
Androgen Receptor W741L YES A 3.8949800000000003 No reference PDB No reference PDB No reference PDB 198 " R-bicalutamide C18 H14 F4 N2 O4 S C[C@](CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O Bound ligand NON-POLYMER 430.373 29 3.85198 5 2 7 2 162.863887723 107.26 Ki 145 76 Radio-competition NR NR 69 1.9079 None 1Z95 NA Not in interface P10275 HOMO SAPIENS TRANSCRIPTION X-RAY DIFFRACTION 1.8 0.223 0.256 MONOMERIC (AUTHOR) 15833816
Dihydrofolate reductase-thymidylate synthase A16C YES A 3.72039 0% extended strand no hbonds 1CY " Cycloguanil C11 H14 Cl N5 CC1(N=C(N=C(N1c2ccc(cc2)Cl)N)N)C Bound ligand NON-POLYMER 251.715 17 1.5255 5 2 1 2 104.783808801 80.0 Ki 1.60 1.80 Kinetic NR 7 -0.20 -1.1250 3UM8 None -0.297 Not in interface A7UD81 PLASMODIUM FALCIPARUM OXIDOREDUCTASE X-RAY DIFFRACTION 2.6 0.212 0.258 DIMERIC (AUTHOR) 22526319
Dihydrofolate reductase-thymidylate synthase A16C/S108T YES A 3.20723 nan nan nan 1CY " Cycloguanil C11 H14 Cl N5 CC1(N=C(N=C(N1c2ccc(cc2)Cl)N)N)C Bound ligand NON-POLYMER 251.715 17 1.5255 5 2 1 2 104.783808801 80.0 Ki 1.60 93 Kinetic NR 7 -91.40 -58.1250 3UM8 None NA Not in interface A7UD81 PLASMODIUM FALCIPARUM OXIDOREDUCTASE X-RAY DIFFRACTION 2.6 0.212 0.258 DIMERIC (AUTHOR) 22526319
Dihydrofolate reductase-thymidylate synthase A16G YES A 3.72039 0% extended strand no hbonds 1CY " Cycloguanil C11 H14 Cl N5 CC1(N=C(N=C(N1c2ccc(cc2)Cl)N)N)C Bound ligand NON-POLYMER 251.715 17 1.5255 5 2 1 2 104.783808801 80.0 Ki 1.60 5.50 Kinetic NR 7 -3.90 -3.4375 3UM8 None -1.379 Not in interface A7UD81 PLASMODIUM FALCIPARUM OXIDOREDUCTASE X-RAY DIFFRACTION 2.6 0.212 0.258 DIMERIC (AUTHOR) 22526319
Dihydrofolate reductase-thymidylate synthase A16G/S108T YES A 3.20723 nan nan nan 1CY " Cycloguanil C11 H14 Cl N5 CC1(N=C(N=C(N1c2ccc(cc2)Cl)N)N)C Bound ligand NON-POLYMER 251.715 17 1.5255 5 2 1 2 104.783808801 80.0 Ki 1.60 135 Kinetic NR 7 -133.40 -84.3750 3UM8 None NA Not in interface A7UD81 PLASMODIUM FALCIPARUM OXIDOREDUCTASE X-RAY DIFFRACTION 2.6 0.212 0.258 DIMERIC (AUTHOR) 22526319
Dihydrofolate reductase-thymidylate synthase A16S YES A 3.72039 0% extended strand no hbonds 1CY " Cycloguanil C11 H14 Cl N5 CC1(N=C(N=C(N1c2ccc(cc2)Cl)N)N)C Bound ligand NON-POLYMER 251.715 17 1.5255 5 2 1 2 104.783808801 80.0 Ki 1.60 132 Kinetic NR 7 -130.40 -82.50 3UM8 None -1.443 Not in interface A7UD81 PLASMODIUM FALCIPARUM OXIDOREDUCTASE X-RAY DIFFRACTION 2.6 0.212 0.258 DIMERIC (AUTHOR) 22526319
Dihydrofolate reductase-thymidylate synthase A16S/S108T YES A 3.20723 nan nan nan 1CY " Cycloguanil C11 H14 Cl N5 CC1(N=C(N=C(N1c2ccc(cc2)Cl)N)N)C Bound ligand NON-POLYMER 251.715 17 1.5255 5 2 1 2 104.783808801 80.0 Ki 1.60 733 Kinetic NR 7 -731.40 -458.1250 3UM8 None NA Not in interface A7UD81 PLASMODIUM FALCIPARUM OXIDOREDUCTASE X-RAY DIFFRACTION 2.6 0.212 0.258 DIMERIC (AUTHOR) 22526319
Dihydrofolate reductase-thymidylate synthase A16T/S108T YES A 3.20723 nan nan nan 1CY " Cycloguanil C11 H14 Cl N5 CC1(N=C(N=C(N1c2ccc(cc2)Cl)N)N)C Bound ligand NON-POLYMER 251.715 17 1.5255 5 2 1 2 104.783808801 80.0 Ki 1.60 1623 Kinetic NR 7 -1621.40 -1014.3750 3UM8 None NA Not in interface A7UD81 PLASMODIUM FALCIPARUM OXIDOREDUCTASE X-RAY DIFFRACTION 2.6 0.212 0.258 DIMERIC (AUTHOR) 22526319
Dihydrofolate reductase-thymidylate synthase A16V/S108T YES A 3.20723 nan nan nan 1CY " Cycloguanil C11 H14 Cl N5 CC1(N=C(N=C(N1c2ccc(cc2)Cl)N)N)C Bound ligand NON-POLYMER 251.715 17 1.5255 5 2 1 2 104.783808801 80.0 Ki 1.60 1518 Kinetic NR 7 -1516.40 -948.750 3UM8 3UM6 NA Not in interface A7UD81 PLASMODIUM FALCIPARUM OXIDOREDUCTASE X-RAY DIFFRACTION 2.6 0.212 0.258 DIMERIC (AUTHOR) 22526319
Dihydrofolate reductase-thymidylate synthase C59R/S108N YES A 3.20723 nan nan nan 1CY " Cycloguanil C11 H14 Cl N5 CC1(N=C(N=C(N1c2ccc(cc2)Cl)N)N)C Bound ligand NON-POLYMER 251.715 17 1.5255 5 2 1 2 104.783808801 80.0 Ki 0.30 6.20 Kinetic 25 7 -5.90 -20.6667 3UM8 None NA Not in interface A7UD81 PLASMODIUM FALCIPARUM OXIDOREDUCTASE X-RAY DIFFRACTION 2.6 0.212 0.258 DIMERIC (AUTHOR) 12704428
Dihydrofolate reductase-thymidylate synthase N51I/C59R/S108N/I164L YES A 3.1938299999999997 nan nan nan 1CY " Cycloguanil C11 H14 Cl N5 CC1(N=C(N=C(N1c2ccc(cc2)Cl)N)N)C Bound ligand NON-POLYMER 251.715 17 1.5255 5 2 1 2 104.783808801 80.0 Ki 0.30 254 Kinetic 25 7 -253.70 -846.6667 3UM8 None NA Not in interface A7UD81 PLASMODIUM FALCIPARUM OXIDOREDUCTASE X-RAY DIFFRACTION 2.6 0.212 0.258 DIMERIC (AUTHOR) 12704428
Dihydrofolate reductase-thymidylate synthase S108N YES A 3.20723 0% alpha helix no hbonds 1CY " Cycloguanil C11 H14 Cl N5 CC1(N=C(N=C(N1c2ccc(cc2)Cl)N)N)C Bound ligand NON-POLYMER 251.715 17 1.5255 5 2 1 2 104.783808801 80.0 Ki 1.60 13 Kinetic NR 7 -11.40 -8.1250 3UM8 None -0.752 Not in interface A7UD81 PLASMODIUM FALCIPARUM OXIDOREDUCTASE X-RAY DIFFRACTION 2.6 0.212 0.258 DIMERIC (AUTHOR) 22526319
Dihydrofolate reductase-thymidylate synthase S108T YES A 3.20723 0% alpha helix no hbonds 1CY " Cycloguanil C11 H14 Cl N5 CC1(N=C(N=C(N1c2ccc(cc2)Cl)N)N)C Bound ligand NON-POLYMER 251.715 17 1.5255 5 2 1 2 104.783808801 80.0 Ki 1.60 4.70 Kinetic NR 7 -3.10 -2.9375 3UM8 None -0.464 Not in interface A7UD81 PLASMODIUM FALCIPARUM OXIDOREDUCTASE X-RAY DIFFRACTION 2.6 0.212 0.258 DIMERIC (AUTHOR) 22526319
PROTEASE RETROPEPSIN A71V NO A 16.27 8% extended strand no hbonds 1UN " Nelfinavir C32 H45 N3 O4 S Cc1c(cccc1O)C(=O)N[C@@H](CSc2ccccc2)[C@@H](C[N@@]3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O Bound ligand NON-POLYMER 567.782 40 4.74762 6 4 12 4 242.669857074 101.9 KD 1.40 7 ITC 25 4.7 -5.60 -5 2Q64 2PYN -0.042 Not in interface P03367 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 2.5 0.179 0.258 DIMERIC (AUTHOR) 17,977,555
PROTEASE RETROPEPSIN A71V/N30D YES A 2.78114 nan nan nan 1UN " Nelfinavir C32 H45 N3 O4 S Cc1c(cccc1O)C(=O)N[C@@H](CSc2ccccc2)[C@@H](C[N@@]3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O Bound ligand NON-POLYMER 567.782 40 4.74762 6 4 12 4 242.669857074 101.9 KD 1.40 0.20 ITC 25 4.7 1.20 7 2Q64 None NA Not in interface P03367 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 2.5 0.179 0.258 DIMERIC (AUTHOR) 17,977,555
PROTEASE RETROPEPSIN D30N YES A 2.78114 No reference PDB No reference PDB No reference PDB 1UN " Nelfinavir C32 H45 N3 O4 S Cc1c(cccc1O)C(=O)N[C@@H](CSc2ccccc2)[C@@H](C[N@@]3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O Bound ligand NON-POLYMER 567.782 40 4.74762 6 4 12 4 242.669857074 101.9 KD 0.070 1.40 ITC 25 4.7 -1.330 -20 None 2Q64 NA Not in interface P03367 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 2.5 0.179 0.258 DIMERIC (AUTHOR) 17977555
HIV-1 Subtype C Protease D30N YES A 3.9862900000000003 40.2% bend unsaturated 1UN " Nelfinavir C32 H45 N3 O4 S Cc1c(cccc1O)C(=O)N[C@@H](CSc2ccccc2)[C@@H](C[N@@]3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O Bound ligand NON-POLYMER 567.782 40 4.74762 6 4 12 4 242.669857074 101.9 Ki 2.70 151 Kinetic 37 4.7 -148.30 -55.9259 2R5Q None -0.264 Not in interface O12158 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 2.3 0.253 0.28300000000000003 DIMERIC (AUTHOR) 18092815
HIV-1 Subtype C Protease D30N/L90M YES A 3.9862900000000003 nan nan nan 1UN " Nelfinavir C32 H45 N3 O4 S Cc1c(cccc1O)C(=O)N[C@@H](CSc2ccccc2)[C@@H](C[N@@]3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O Bound ligand NON-POLYMER 567.782 40 4.74762 6 4 12 4 242.669857074 101.9 Ki 2.70 41.60 Kinetic 37 4.7 -38.90 -15.4074 2R5Q None NA Not in interface O12158 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 2.3 0.253 0.28300000000000003 DIMERIC (AUTHOR) 18092815
HIV-1 Subtype C Protease D30N/N88D YES A 3.9862900000000003 nan nan nan 1UN " Nelfinavir C32 H45 N3 O4 S Cc1c(cccc1O)C(=O)N[C@@H](CSc2ccccc2)[C@@H](C[N@@]3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O Bound ligand NON-POLYMER 567.782 40 4.74762 6 4 12 4 242.669857074 101.9 Ki 2.70 40.10 Kinetic 37 4.7 -37.40 -14.8519 2R5Q None NA Not in interface O12158 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 2.3 0.253 0.28300000000000003 DIMERIC (AUTHOR) 18092815
HIV-1 Subtype C Protease D30N/N88D/L90M YES A 3.9862900000000003 nan nan nan 1UN " Nelfinavir C32 H45 N3 O4 S Cc1c(cccc1O)C(=O)N[C@@H](CSc2ccccc2)[C@@H](C[N@@]3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O Bound ligand NON-POLYMER 567.782 40 4.74762 6 4 12 4 242.669857074 101.9 Ki 2.70 141 Kinetic 37 4.7 -138.30 -52.2222 2R5Q None NA Not in interface O12158 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 2.3 0.253 0.28300000000000003 DIMERIC (AUTHOR) 18092815
PROTEASE RETROPEPSIN L63P/L90M NO A 9.1438 nan nan nan 1UN " Nelfinavir C32 H45 N3 O4 S Cc1c(cccc1O)C(=O)N[C@@H](CSc2ccccc2)[C@@H](C[N@@]3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O Bound ligand NON-POLYMER 567.782 40 4.74762 6 4 12 4 242.669857074 101.9 KD 7 8.50 ITC 25 4.7 -1.50 -1.2143 2PYN None NA Not in interface P03367 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.85 0.187 0.23800000000000002 DIMERIC (AUTHOR) 17,977,555
PROTEASE RETROPEPSIN L90M NO A 9.096739999999999 3.7% alpha helix no hbonds 1UN " Nelfinavir C32 H45 N3 O4 S Cc1c(cccc1O)C(=O)N[C@@H](CSc2ccccc2)[C@@H](C[N@@]3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O Bound ligand NON-POLYMER 567.782 40 4.74762 6 4 12 4 242.669857074 101.9 KD 1.40 9.90 ITC 25 4.7 -8.50 -7.0714 2Q64 2Q63 -1.707 Not in interface P03367 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 2.5 0.179 0.258 DIMERIC (AUTHOR) 17,977,555
HIV-1 Subtype C Protease L90M NO A 9.51005 4.5% alpha helix no hbonds 1UN " Nelfinavir C32 H45 N3 O4 S Cc1c(cccc1O)C(=O)N[C@@H](CSc2ccccc2)[C@@H](C[N@@]3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O Bound ligand NON-POLYMER 567.782 40 4.74762 6 4 12 4 242.669857074 101.9 Ki 2.70 5.20 Kinetic 37 4.7 -2.50 -1.9259 2R5Q None -1.509 Not in interface O12158 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 2.3 0.253 0.28300000000000003 DIMERIC (AUTHOR) 18092815
PROTEASE RETROPEPSIN L90M/N30D YES A 2.78114 nan nan nan 1UN " Nelfinavir C32 H45 N3 O4 S Cc1c(cccc1O)C(=O)N[C@@H](CSc2ccccc2)[C@@H](C[N@@]3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O Bound ligand NON-POLYMER 567.782 40 4.74762 6 4 12 4 242.669857074 101.9 KD 1.40 0.630 ITC 25 4.7 0.770 2.2222 2Q64 None NA Not in interface P03367 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 2.5 0.179 0.258 DIMERIC (AUTHOR) 17,977,555
PROTEASE RETROPEPSIN N88D NO A 7.551410000000001 45% alpha helix no hbonds 1UN " Nelfinavir C32 H45 N3 O4 S Cc1c(cccc1O)C(=O)N[C@@H](CSc2ccccc2)[C@@H](C[N@@]3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O Bound ligand NON-POLYMER 567.782 40 4.74762 6 4 12 4 242.669857074 101.9 KD 1.40 18 ITC 25 4.7 -16.60 -12.8571 2Q64 2PYM -1.697 Not in interface P03367 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 2.5 0.179 0.258 DIMERIC (AUTHOR) 17,977,555
HIV-1 Subtype C Protease N88D NO A 7.83299 44.7% alpha helix saturated 1UN " Nelfinavir C32 H45 N3 O4 S Cc1c(cccc1O)C(=O)N[C@@H](CSc2ccccc2)[C@@H](C[N@@]3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O Bound ligand NON-POLYMER 567.782 40 4.74762 6 4 12 4 242.669857074 101.9 Ki 2.70 6.20 Kinetic 37 4.7 -3.50 -2.2963 2R5Q None -1.907 Not in interface O12158 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 2.3 0.253 0.28300000000000003 DIMERIC (AUTHOR) 18092815
HIV-1 Subtype C Protease N88D/L90M NO A 7.83299 nan nan nan 1UN " Nelfinavir C32 H45 N3 O4 S Cc1c(cccc1O)C(=O)N[C@@H](CSc2ccccc2)[C@@H](C[N@@]3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O Bound ligand NON-POLYMER 567.782 40 4.74762 6 4 12 4 242.669857074 101.9 Ki 2.70 14 Kinetic 37 4.7 -11.30 -5.1852 2R5Q None NA Not in interface O12158 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 2.3 0.253 0.28300000000000003 DIMERIC (AUTHOR) 18092815
PROTEASE RETROPEPSIN N88D/N30D YES A 2.78114 nan nan nan 1UN " Nelfinavir C32 H45 N3 O4 S Cc1c(cccc1O)C(=O)N[C@@H](CSc2ccccc2)[C@@H](C[N@@]3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O Bound ligand NON-POLYMER 567.782 40 4.74762 6 4 12 4 242.669857074 101.9 KD 1.40 0.20 ITC 25 4.7 1.20 7 2Q64 None NA Not in interface P03367 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 2.5 0.179 0.258 DIMERIC (AUTHOR) 17,977,555
Aldose reductase C298A/W219Y YES A 3.51802 nan nan nan 2CL " 2,6-Dichlorophenylacetic acid C8 H6 Cl2 O2 c1cc(c(c(c1)Cl)CC(=O)O)Cl Bound ligand NON-POLYMER 205.038 12 2.6205 1 1 2 1 79.7235756543 37.3 Ki 4400 1000 Kinetic 25 7 3400 4.40 2IS7 2IPW NA Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.7 0.16899999999999998 0.2 MONOMERIC (AUTHOR) 17083960
HIV-1 PROTEASE I84V YES A 3.7219599999999997 22.7% extended strand no hbonds 2NC " N-{(2S)-2-[(N-acetyl-L-threonyl-L-isoleucyl)amino]hexyl}- L-norleucyl-L-glutaminyl-N~5~-[amino(iminio)methyl]- L-ornithinamide C35 H68 N11 O8 CCCC[C@@H](CN[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C) Bound ligand peptide-like 770.983 54 -3.6098 9 12 35 0 318.626229745 327.58 Ki 2170 13000 Kinetics NR 5 -10830 -5.9908 2AOD 2AOC -1.59 -0.404 P04587 HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 (BH5 HYDROLASE X-RAY DIFFRACTION 1.4 0.154 0.196 DIMERIC (AUTHOR) 16218957
HIV-1 PROTEASE V82A YES A 3.63441 56.8% bend no hbonds 2NC " N-{(2S)-2-[(N-acetyl-L-threonyl-L-isoleucyl)amino]hexyl}- L-norleucyl-L-glutaminyl-N~5~-[amino(iminio)methyl]- L-ornithinamide C35 H68 N11 O8 CCCC[C@@H](CN[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C) Bound ligand peptide-like 770.983 54 -3.6098 9 12 35 0 318.626229745 327.58 Ki 2170 530 Kinetics NR 5 1640 4.0943 2AOD 2AOG -1.173 -0.746 P04587 HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 (BH5 HYDROLASE X-RAY DIFFRACTION 1.4 0.154 0.196 DIMERIC (AUTHOR) 16218957
Aldose reductase L300P YES A 3.22877 29.1% loop or irregular no hbonds 388 " IDD388 C16 H12 Br Cl F N O4 c1cc(c(cc1Cl)OCC(=O)O)C(=O)NCc2ccc(cc2F)Br Bound ligand NON-POLYMER 416.626 24 3.4831 3 2 7 2 150.065300384 75.63 KD 30.920 2554 ITC 24.85 8 -2523.080 -82.6003 2IKI None -0.699 Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.47 0.14800000000000002 0.18100000000000002 MONOMERIC (AUTHOR) 18495158
Aldose reductase T113A YES A 2.90024 0% loop or irregular no hbonds 388 " IDD388 C16 H12 Br Cl F N O4 c1cc(c(cc1Cl)OCC(=O)O)C(=O)NCc2ccc(cc2F)Br Bound ligand NON-POLYMER 416.626 24 3.4831 3 2 7 2 150.065300384 75.63 KD 31.20 115 ITC 25 8 -83.80 -3.6859 2IKI 3LQG -0.791 Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.47 0.14800000000000002 0.18100000000000002 MONOMERIC (AUTHOR) 21185307
Aldose reductase T113C YES A 2.90024 0% loop or irregular no hbonds 388 " IDD388 C16 H12 Br Cl F N O4 c1cc(c(cc1Cl)OCC(=O)O)C(=O)NCc2ccc(cc2F)Br Bound ligand NON-POLYMER 416.626 24 3.4831 3 2 7 2 150.065300384 75.63 KD 31.20 39.630 ITC 25 8 -8.430 -1.2702 2IKI 3LEP -0.554 Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.47 0.14800000000000002 0.18100000000000002 MONOMERIC (AUTHOR) 21185307
Aldose reductase T113V YES A 2.90024 0% loop or irregular no hbonds 388 " IDD388 C16 H12 Br Cl F N O4 c1cc(c(cc1Cl)OCC(=O)O)C(=O)NCc2ccc(cc2F)Br Bound ligand NON-POLYMER 416.626 24 3.4831 3 2 7 2 150.065300384 75.63 KD 31.20 420 ITC 25 8 -388.80 -13.4615 2IKI 3M4H -0.014 Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.47 0.14800000000000002 0.18100000000000002 MONOMERIC (AUTHOR) 21185307
Aldose reductase T113Y YES A 2.90024 0% loop or irregular no hbonds 388 " IDD388 C16 H12 Br Cl F N O4 c1cc(c(cc1Cl)OCC(=O)O)C(=O)NCc2ccc(cc2F)Br Bound ligand NON-POLYMER 416.626 24 3.4831 3 2 7 2 150.065300384 75.63 KD 30.920 1006 ITC 24.85 8 -975.080 -32.5356 2IKI None -0.513 Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.47 0.14800000000000002 0.18100000000000002 MONOMERIC (AUTHOR) 18495158
Aldose reductase V47I YES A 3.15657 1.3% 310 helix no hbonds 388 " IDD388 C16 H12 Br Cl F N O4 c1cc(c(cc1Cl)OCC(=O)O)C(=O)NCc2ccc(cc2F)Br Bound ligand NON-POLYMER 416.626 24 3.4831 3 2 7 2 150.065300384 75.63 KD 30.920 18.270 ITC 24.85 8 12.650 1.6924 2IKI None -0.534 Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.47 0.14800000000000002 0.18100000000000002 MONOMERIC (AUTHOR) 18495158
Aldose reductase C303D YES A 3.31665 0.2% 310 helix no hbonds 393 " ID 393 C16 H13 Cl N2 O6 c1cc(cc(c1)[N+](=O)[O-])CNC(=O)c2ccc(cc2OCC(=O)O)Cl Bound ligand NON-POLYMER 364.737 25 2.3487 5 2 8 2 146.685193098 118.77 KD 37.860 2453 ITC 24.85 8 -2415.140 -64.7913 2PZN 2PDU -1.089 Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.0 0.0 0.0 MONOMERIC (AUTHOR) 18495158
Aldose reductase F121P NO A 6.62407 26.7% bend no hbonds 393 " ID 393 C16 H13 Cl N2 O6 c1cc(cc(c1)[N+](=O)[O-])CNC(=O)c2ccc(cc2OCC(=O)O)Cl Bound ligand NON-POLYMER 364.737 25 2.3487 5 2 8 2 146.685193098 118.77 KD 37.860 243.90 ITC 24.85 8 -206.040 -6.4422 2PZN 2PDC -1.768 Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.0 0.0 0.0 MONOMERIC (AUTHOR) 18495158
Aldose reductase L300A YES A 3.01907 25.3% loop or irregular no hbonds 393 " ID 393 C16 H13 Cl N2 O6 c1cc(cc(c1)[N+](=O)[O-])CNC(=O)c2ccc(cc2OCC(=O)O)Cl Bound ligand NON-POLYMER 364.737 25 2.3487 5 2 8 2 146.685193098 118.77 KD 37.860 81.720 ITC 24.85 8 -43.860 -2.1585 2PZN 2PDJ -1.526 Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.0 0.0 0.0 MONOMERIC (AUTHOR) 18495158
Aldose reductase L300P YES A 3.01907 25.3% loop or irregular no hbonds 393 " ID 393 C16 H13 Cl N2 O6 c1cc(cc(c1)[N+](=O)[O-])CNC(=O)c2ccc(cc2OCC(=O)O)Cl Bound ligand NON-POLYMER 364.737 25 2.3487 5 2 8 2 146.685193098 118.77 KD 37.860 413 ITC 24.85 8 -375.140 -10.9086 2PZN None -0.999 Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.0 0.0 0.0 MONOMERIC (AUTHOR) 18495158
Aldose reductase S302R NO A 6.56553 38.2% 310 helix no hbonds 393 " ID 393 C16 H13 Cl N2 O6 c1cc(cc(c1)[N+](=O)[O-])CNC(=O)c2ccc(cc2OCC(=O)O)Cl Bound ligand NON-POLYMER 364.737 25 2.3487 5 2 8 2 146.685193098 118.77 KD 37.860 2659 ITC 24.85 8 -2621.140 -70.2324 2PZN 2PDP -0.163 Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.0 0.0 0.0 MONOMERIC (AUTHOR) 18495158
Aldose reductase S302R/C303D YES A 3.31665 nan nan nan 393 " ID 393 C16 H13 Cl N2 O6 c1cc(cc(c1)[N+](=O)[O-])CNC(=O)c2ccc(cc2OCC(=O)O)Cl Bound ligand NON-POLYMER 364.737 25 2.3487 5 2 8 2 146.685193098 118.77 KD 37.860 2453 ITC 24.85 8 -2415.140 -64.7913 2PZN None NA Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.0 0.0 0.0 MONOMERIC (AUTHOR) 18495158
Aldose reductase T113Y YES A 3.72488 0% loop or irregular saturated 393 " ID 393 C16 H13 Cl N2 O6 c1cc(cc(c1)[N+](=O)[O-])CNC(=O)c2ccc(cc2OCC(=O)O)Cl Bound ligand NON-POLYMER 364.737 25 2.3487 5 2 8 2 146.685193098 118.77 KD 37.860 1924 ITC 24.85 8 -1886.140 -50.8188 2PZN None -0.828 Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.0 0.0 0.0 MONOMERIC (AUTHOR) 18495158
TRIOSEPHOSPHATE ISOMERASE F96H NO A 5.89896 19.3% alpha helix no hbonds 3PG " 3-PHOSPHOGLYCERIC ACID C3 H7 O7 P C([C@H](C(=O)O)O)OP(=O)(O)O Bound ligand NON-POLYMER 186.057 11 -1.4588 4 4 4 0 61.4707482694 124.29 Ki 1.90 >5 Kinetic NR 7.6 -3.10 -2.6316 2VFI 2VFG -1.483 Not in interface Q07412 PLASMODIUM FALCIPARUM ISOMERASE X-RAY DIFFRACTION 2.25 0.20890999999999998 0.26022 DIMERIC (AUTHOR) 19622869
TRIOSEPHOSPHATE ISOMERASE F96S NO A 5.89896 19.3% alpha helix no hbonds 3PG " 3-PHOSPHOGLYCERIC ACID C3 H7 O7 P C([C@H](C(=O)O)O)OP(=O)(O)O Bound ligand NON-POLYMER 186.057 11 -1.4588 4 4 4 0 61.4707482694 124.29 Ki 1.90 >5 Kinetic NR 7.6 -3.10 -2.6316 2VFI 2VFE -3.02 Not in interface Q07412 PLASMODIUM FALCIPARUM ISOMERASE X-RAY DIFFRACTION 2.25 0.20890999999999998 0.26022 DIMERIC (AUTHOR) 19622869
TRIOSEPHOSPHATE ISOMERASE F96W NO A 5.89896 19.3% alpha helix no hbonds 3PG " 3-PHOSPHOGLYCERIC ACID C3 H7 O7 P C([C@H](C(=O)O)O)OP(=O)(O)O Bound ligand NON-POLYMER 186.057 11 -1.4588 4 4 4 0 61.4707482694 124.29 Ki 1.90 >5 Kinetic NR 7.6 -3.10 -2.6316 2VFI 2VFH -0.645 Not in interface Q07412 PLASMODIUM FALCIPARUM ISOMERASE X-RAY DIFFRACTION 2.25 0.20890999999999998 0.26022 DIMERIC (AUTHOR) 19622869
Protease I50V YES A 3.77388 113.8% h-bonded turn no hbonds 478 " {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]- 1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO- FURAN-3-YL ESTER C25 H35 N3 O6 S CC(C)C[N@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CCOC2)O)S(=O)(=O)c3ccc(cc3)N Bound ligand NON-POLYMER 505.627 35 3.4836 7 3 13 3 206.820122414 131.19 Ki 0.150 4.50 Kinetic 37 5.6 -4.350 -30 3NU3 3NU5 -0.858 -0.448 P03366 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.02 0.12300000000000001 0.142 DIMERIC (AUTHOR) 20695887
Protease I54M NO A 7.61412 36.8% extended strand no hbonds 478 " {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]- 1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO- FURAN-3-YL ESTER C25 H35 N3 O6 S CC(C)C[N@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CCOC2)O)S(=O)(=O)c3ccc(cc3)N Bound ligand NON-POLYMER 505.627 35 3.4836 7 3 13 3 206.820122414 131.19 Ki 0.150 0.50 Kinetic 37 5.6 -0.350 -3.3333 3NU3 3NU6 -0.619 -0.556 P03366 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.02 0.12300000000000001 0.142 DIMERIC (AUTHOR) 20695887
Protease I54V NO A 7.61412 36.8% extended strand no hbonds 478 " {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]- 1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO- FURAN-3-YL ESTER C25 H35 N3 O6 S CC(C)C[N@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CCOC2)O)S(=O)(=O)c3ccc(cc3)N Bound ligand NON-POLYMER 505.627 35 3.4836 7 3 13 3 206.820122414 131.19 Ki 0.150 0.410 Kinetic 37 5.6 -0.260 -2.7333 3NU3 3NUJ -0.905 -0.834 P03366 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.02 0.12300000000000001 0.142 DIMERIC (AUTHOR) 20695887
Protease I84V YES A 3.87397 21.6% extended strand no hbonds 478 " {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]- 1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO- FURAN-3-YL ESTER C25 H35 N3 O6 S CC(C)C[N@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CCOC2)O)S(=O)(=O)c3ccc(cc3)N Bound ligand NON-POLYMER 505.627 35 3.4836 7 3 13 3 206.820122414 131.19 Ki 0.150 0.90 Kinetic 37 5.6 -0.750 -6 3NU3 3NU9 -1.52 -0.38 P03366 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.02 0.12300000000000001 0.142 DIMERIC (AUTHOR) 20695887
Protease L90M NO A 9.45467 6.7% alpha helix no hbonds 478 " {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]- 1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO- FURAN-3-YL ESTER C25 H35 N3 O6 S CC(C)C[N@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CCOC2)O)S(=O)(=O)c3ccc(cc3)N Bound ligand NON-POLYMER 505.627 35 3.4836 7 3 13 3 206.820122414 131.19 Ki 0.150 0.160 Kinetic 37 5.6 -0.010 -1.0667 3NU3 3NUO -1.395 Not in interface P03366 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.02 0.12300000000000001 0.142 DIMERIC (AUTHOR) 20695887
Protease V32I YES A 4.08087 4.9% extended strand no hbonds 478 " {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]- 1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO- FURAN-3-YL ESTER C25 H35 N3 O6 S CC(C)C[N@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CCOC2)O)S(=O)(=O)c3ccc(cc3)N Bound ligand NON-POLYMER 505.627 35 3.4836 7 3 13 3 206.820122414 131.19 Ki 0.150 1.50 Kinetic 37 5.6 -1.350 -10 3NU3 3NU4 -0.624 Not in interface P03366 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.02 0.12300000000000001 0.142 DIMERIC (AUTHOR) 20695887
Aldose reductase C303D YES A 3.6723199999999996 0% 310 helix unsaturated 47D " Uracil-type C14 H10 Cl N3 O4 S c1cc2c(cc1Cl)nc(s2)CN3C(=O)C=CN(C3=O)CC(=O)O Bound ligand NON-POLYMER 351.765 23 1.406 7 1 4 3 137.566304666 94.19 KD 33.530 1924 ITC 24.85 8 -1890.470 -57.3814 2PDG 2PDQ -0.953 Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.42 0.14400000000000002 0.295 MONOMERIC (AUTHOR) 18495158
Aldose reductase F121P NO A 7.40537 24% bend no hbonds 47D " Uracil-type C14 H10 Cl N3 O4 S c1cc2c(cc1Cl)nc(s2)CN3C(=O)C=CN(C3=O)CC(=O)O Bound ligand NON-POLYMER 351.765 23 1.406 7 1 4 3 137.566304666 94.19 KD 33.530 81.720 ITC 24.85 8 -48.190 -2.4372 2PDG None -1.589 Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.42 0.14400000000000002 0.295 MONOMERIC (AUTHOR) 18495158
Aldose reductase L300A YES A 3.0880099999999997 38.1% loop or irregular no hbonds 47D " Uracil-type C14 H10 Cl N3 O4 S c1cc2c(cc1Cl)nc(s2)CN3C(=O)C=CN(C3=O)CC(=O)O Bound ligand NON-POLYMER 351.765 23 1.406 7 1 4 3 137.566304666 94.19 KD 33.530 22.360 ITC 24.85 8 11.170 1.4996 2PDG None -1.071 Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.42 0.14400000000000002 0.295 MONOMERIC (AUTHOR) 18495158
Aldose reductase L300P YES A 3.0880099999999997 38.1% loop or irregular no hbonds 47D " Uracil-type C14 H10 Cl N3 O4 S c1cc2c(cc1Cl)nc(s2)CN3C(=O)C=CN(C3=O)CC(=O)O Bound ligand NON-POLYMER 351.765 23 1.406 7 1 4 3 137.566304666 94.19 KD 33.530 215 ITC 24.85 8 -181.470 -6.4122 2PDG 2PDH -0.532 Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.42 0.14400000000000002 0.295 MONOMERIC (AUTHOR) 18495158
Aldose reductase S302R NO A 7.0635699999999995 35.6% 310 helix no hbonds 47D " Uracil-type C14 H10 Cl N3 O4 S c1cc2c(cc1Cl)nc(s2)CN3C(=O)C=CN(C3=O)CC(=O)O Bound ligand NON-POLYMER 351.765 23 1.406 7 1 4 3 137.566304666 94.19 KD 33.530 3677 ITC 24.85 8 -3643.470 -109.6630 2PDG 2PDN -0.216 Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.42 0.14400000000000002 0.295 MONOMERIC (AUTHOR) 18495158
Aldose reductase S302R/C303D YES A 3.6723199999999996 nan nan nan 47D " Uracil-type C14 H10 Cl N3 O4 S c1cc2c(cc1Cl)nc(s2)CN3C(=O)C=CN(C3=O)CC(=O)O Bound ligand NON-POLYMER 351.765 23 1.406 7 1 4 3 137.566304666 94.19 KD 33.530 3391 ITC 24.85 8 -3357.470 -101.1333 2PDG None NA Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.42 0.14400000000000002 0.295 MONOMERIC (AUTHOR) 18495158
Aldose reductase T113Y YES A 3.4889900000000003 0% loop or irregular no hbonds 47D " Uracil-type C14 H10 Cl N3 O4 S c1cc2c(cc1Cl)nc(s2)CN3C(=O)C=CN(C3=O)CC(=O)O Bound ligand NON-POLYMER 351.765 23 1.406 7 1 4 3 137.566304666 94.19 KD 33.530 2660 ITC 24.85 8 -2626.470 -79.3319 2PDG None -0.725 Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.42 0.14400000000000002 0.295 MONOMERIC (AUTHOR) 18495158
Aldose reductase V47I YES A 4.69667 9.5% 310 helix no hbonds 47D " Uracil-type C14 H10 Cl N3 O4 S c1cc2c(cc1Cl)nc(s2)CN3C(=O)C=CN(C3=O)CC(=O)O Bound ligand NON-POLYMER 351.765 23 1.406 7 1 4 3 137.566304666 94.19 KD 33.530 254 ITC 24.85 8 -220.470 -7.5753 2PDG None -0.423 Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.42 0.14400000000000002 0.295 MONOMERIC (AUTHOR) 18495158
4-hydroxybenzoyl-CoA Thioesterase D17N YES A 3.27002 27.8% loop or irregular no hbonds 4CA " 4-HYDROXYBENZYL COENZYME A C28 H42 N7 O17 P3 S CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSCc4ccc(cc4)O)O Bound ligand NON-POLYMER 873.656 56 -0.4324 19 10 23 4 322.108386225 366.79 KD 1090 1000 Fluorescence Quenching 25 7.5 90 1.090 1LO8 None -1.59 Not in interface P56653 PSEUDOMONAS SP. CBS3 HYDROLASE X-RAY DIFFRACTION 1.8 0.192 0.247 TETRAMERIC (AUTHOR) 11997398
4-hydroxybenzoyl-CoA Thioesterase D17N YES A 3.10437 29.2% loop or irregular unsaturated 4CO " 4-HYDROXYPHENACYL COENZYME A C29 H42 N7 O18 P3 S CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSCC(=O)c4ccc(cc Bound ligand NON-POLYMER 901.666 58 -0.5978 20 10 24 4 332.634850439 383.86 KD 330 420 Fluorescence Quenching 25 7.5 -90 -1.2727 1LO7 None -1.576 Not in interface P56653 PSEUDOMONAS SP. CBS3 HYDROLASE X-RAY DIFFRACTION 1.5 0.161 0.198 TETRAMERIC (AUTHOR) 11997398
Putative ABC transporter amino acid-binding protein E134A YES A 3.40721 0% alpha helix unsaturated 4CS " Ectoine C6 H10 N2 O2 CC1=N[C@@H](CCN1)C(=O)O Bound ligand NON-POLYMER 142.156 10 -0.1487 3 2 1 1 58.959070968 61.69 KD 1600 1200 Tyrosine fluorescence 25 7 400 1.3333 2Q88 None -1.197 Not in interface Q92WC8 SINORHIZOBIUM MELILOTI TRANSPORT PROTEIN X-RAY DIFFRACTION 1.9 0.228 0.249 MONOMERIC (AUTHOR) 17996893
Putative ABC transporter amino acid-binding protein E21A YES A 2.82839 11.7% loop or irregular unsaturated 4CS " Ectoine C6 H10 N2 O2 CC1=N[C@@H](CCN1)C(=O)O Bound ligand NON-POLYMER 142.156 10 -0.1487 3 2 1 1 58.959070968 61.69 KD 1600 59000 Tyrosine fluorescence 25 7 -57400 -36.8750 2Q88 None -0.748 Not in interface Q92WC8 SINORHIZOBIUM MELILOTI TRANSPORT PROTEIN X-RAY DIFFRACTION 1.9 0.228 0.249 MONOMERIC (AUTHOR) 17996893
Putative ABC transporter amino acid-binding protein F24A YES A 3.53473 0% h-bonded turn no hbonds 4CS " Ectoine C6 H10 N2 O2 CC1=N[C@@H](CCN1)C(=O)O Bound ligand NON-POLYMER 142.156 10 -0.1487 3 2 1 1 58.959070968 61.69 KD 1600 1300 Tyrosine fluorescence 25 7 300 1.2308 2Q88 None -3.287 Not in interface Q92WC8 SINORHIZOBIUM MELILOTI TRANSPORT PROTEIN X-RAY DIFFRACTION 1.9 0.228 0.249 MONOMERIC (AUTHOR) 17996893
Putative ABC transporter amino acid-binding protein F24D YES A 3.53473 0% h-bonded turn no hbonds 4CS " Ectoine C6 H10 N2 O2 CC1=N[C@@H](CCN1)C(=O)O Bound ligand NON-POLYMER 142.156 10 -0.1487 3 2 1 1 58.959070968 61.69 KD 1600 6700 Tyrosine fluorescence 25 7 -5100 -4.1875 2Q88 None -3.888 Not in interface Q92WC8 SINORHIZOBIUM MELILOTI TRANSPORT PROTEIN X-RAY DIFFRACTION 1.9 0.228 0.249 MONOMERIC (AUTHOR) 17996893
Putative ABC transporter amino acid-binding protein F24E YES A 3.53473 0% h-bonded turn no hbonds 4CS " Ectoine C6 H10 N2 O2 CC1=N[C@@H](CCN1)C(=O)O Bound ligand NON-POLYMER 142.156 10 -0.1487 3 2 1 1 58.959070968 61.69 KD 1600 1400 Tyrosine fluorescence 25 7 200 1.1429 2Q88 None -3.692 Not in interface Q92WC8 SINORHIZOBIUM MELILOTI TRANSPORT PROTEIN X-RAY DIFFRACTION 1.9 0.228 0.249 MONOMERIC (AUTHOR) 17996893
Putative ABC transporter amino acid-binding protein F24W YES A 3.53473 0% h-bonded turn no hbonds 4CS " Ectoine C6 H10 N2 O2 CC1=N[C@@H](CCN1)C(=O)O Bound ligand NON-POLYMER 142.156 10 -0.1487 3 2 1 1 58.959070968 61.69 KD 1600 <20 Tyrosine fluorescence 25 7 1580 80 2Q88 None -0.499 Not in interface Q92WC8 SINORHIZOBIUM MELILOTI TRANSPORT PROTEIN X-RAY DIFFRACTION 1.9 0.228 0.249 MONOMERIC (AUTHOR) 17996893
Putative ABC transporter amino acid-binding protein F24Y YES A 3.53473 0% h-bonded turn no hbonds 4CS " Ectoine C6 H10 N2 O2 CC1=N[C@@H](CCN1)C(=O)O Bound ligand NON-POLYMER 142.156 10 -0.1487 3 2 1 1 58.959070968 61.69 KD 1600 <20 Tyrosine fluorescence 25 7 1580 80 2Q88 None -1.224 Not in interface Q92WC8 SINORHIZOBIUM MELILOTI TRANSPORT PROTEIN X-RAY DIFFRACTION 1.9 0.228 0.249 MONOMERIC (AUTHOR) 17996893
Putative ABC transporter amino acid-binding protein F80D YES A 2.93755 0.2% residue in isolated beta-bridge no hbonds 4CS " Ectoine C6 H10 N2 O2 CC1=N[C@@H](CCN1)C(=O)O Bound ligand NON-POLYMER 142.156 10 -0.1487 3 2 1 1 58.959070968 61.69 KD 1600 43000 Tyrosine fluorescence 25 7 -41400 -26.8750 2Q88 None -2.933 Not in interface Q92WC8 SINORHIZOBIUM MELILOTI TRANSPORT PROTEIN X-RAY DIFFRACTION 1.9 0.228 0.249 MONOMERIC (AUTHOR) 17996893
Putative ABC transporter amino acid-binding protein F80E YES A 2.93755 0.2% residue in isolated beta-bridge no hbonds 4CS " Ectoine C6 H10 N2 O2 CC1=N[C@@H](CCN1)C(=O)O Bound ligand NON-POLYMER 142.156 10 -0.1487 3 2 1 1 58.959070968 61.69 KD 1600 6500 Tyrosine fluorescence 25 7 -4900 -4.0625 2Q88 None -2.663 Not in interface Q92WC8 SINORHIZOBIUM MELILOTI TRANSPORT PROTEIN X-RAY DIFFRACTION 1.9 0.228 0.249 MONOMERIC (AUTHOR) 17996893
Putative ABC transporter amino acid-binding protein F80W YES A 2.93755 0.2% residue in isolated beta-bridge no hbonds 4CS " Ectoine C6 H10 N2 O2 CC1=N[C@@H](CCN1)C(=O)O Bound ligand NON-POLYMER 142.156 10 -0.1487 3 2 1 1 58.959070968 61.69 KD 1600 <20 Tyrosine fluorescence 25 7 1580 80 2Q88 None -0.416 Not in interface Q92WC8 SINORHIZOBIUM MELILOTI TRANSPORT PROTEIN X-RAY DIFFRACTION 1.9 0.228 0.249 MONOMERIC (AUTHOR) 17996893
Putative ABC transporter amino acid-binding protein F80Y YES A 2.93755 0.2% residue in isolated beta-bridge no hbonds 4CS " Ectoine C6 H10 N2 O2 CC1=N[C@@H](CCN1)C(=O)O Bound ligand NON-POLYMER 142.156 10 -0.1487 3 2 1 1 58.959070968 61.69 KD 1600 <20 Tyrosine fluorescence 25 7 1580 80 2Q88 None -0.801 Not in interface Q92WC8 SINORHIZOBIUM MELILOTI TRANSPORT PROTEIN X-RAY DIFFRACTION 1.9 0.228 0.249 MONOMERIC (AUTHOR) 17996893
Putative ABC transporter amino acid-binding protein Y60A YES A 3.3805699999999996 4.1% 310 helix saturated 4CS " Ectoine C6 H10 N2 O2 CC1=N[C@@H](CCN1)C(=O)O Bound ligand NON-POLYMER 142.156 10 -0.1487 3 2 1 1 58.959070968 61.69 KD 1600 6000 Tyrosine fluorescence 25 7 -4400 -3.750 2Q88 None -2.199 Not in interface Q92WC8 SINORHIZOBIUM MELILOTI TRANSPORT PROTEIN X-RAY DIFFRACTION 1.9 0.228 0.249 MONOMERIC (AUTHOR) 17996893
Putative ABC transporter amino acid-binding protein Y60F YES A 3.3805699999999996 4.1% 310 helix saturated 4CS " Ectoine C6 H10 N2 O2 CC1=N[C@@H](CCN1)C(=O)O Bound ligand NON-POLYMER 142.156 10 -0.1487 3 2 1 1 58.959070968 61.69 KD 1600 2100 Tyrosine fluorescence 25 7 -500 -1.3125 2Q88 None -0.963 Not in interface Q92WC8 SINORHIZOBIUM MELILOTI TRANSPORT PROTEIN X-RAY DIFFRACTION 1.9 0.228 0.249 MONOMERIC (AUTHOR) 17996893
Putative ABC transporter amino acid-binding protein Y60W YES A 3.3805699999999996 4.1% 310 helix saturated 4CS " Ectoine C6 H10 N2 O2 CC1=N[C@@H](CCN1)C(=O)O Bound ligand NON-POLYMER 142.156 10 -0.1487 3 2 1 1 58.959070968 61.69 KD 1600 110 Tyrosine fluorescence 25 7 1490 14.5455 2Q88 None -0.64 Not in interface Q92WC8 SINORHIZOBIUM MELILOTI TRANSPORT PROTEIN X-RAY DIFFRACTION 1.9 0.228 0.249 MONOMERIC (AUTHOR) 17996893
P4397 Q121A YES A 2.69889 34.7% loop or irregular unsaturated 5GP " c-di-GMP C10 H14 N5 O8 P c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=C(NC2=O)N Bound ligand NON-POLYMER 363.221 24 -3.376 10 6 4 3 132.465071859 206.04 KD 165 292 ITC 25 8 -127 -1.7697 3KYF None -0.634 Not in interface Q88EQ6 PSEUDOMONAS PUTIDA UNKNOWN FUNCTION X-RAY DIFFRACTION 2.1 0.19399999999999998 0.244 MONOMERIC (AUTHOR) 20226196
P4397 R122A YES A 2.9104200000000002 23.7% loop or irregular no hbonds 5GP " c-di-GMP C10 H14 N5 O8 P c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=C(NC2=O)N Bound ligand NON-POLYMER 363.221 24 -3.376 10 6 4 3 132.465071859 206.04 KD 165 3170 ITC 25 8 -3005 -19.2121 3KYF None -0.287 Not in interface Q88EQ6 PSEUDOMONAS PUTIDA UNKNOWN FUNCTION X-RAY DIFFRACTION 2.1 0.19399999999999998 0.244 MONOMERIC (AUTHOR) 20226196
P4397 R122L YES A 2.9104200000000002 23.7% loop or irregular no hbonds 5GP " c-di-GMP C10 H14 N5 O8 P c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=C(NC2=O)N Bound ligand NON-POLYMER 363.221 24 -3.376 10 6 4 3 132.465071859 206.04 KD 165 707 ITC 25 8 -542 -4.2848 3KYF None 0.463 Not in interface Q88EQ6 PSEUDOMONAS PUTIDA UNKNOWN FUNCTION X-RAY DIFFRACTION 2.1 0.19399999999999998 0.244 MONOMERIC (AUTHOR) 20226196
P4397 S159A YES A 3.6642699999999997 0% loop or irregular saturated 5GP " c-di-GMP C10 H14 N5 O8 P c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=C(NC2=O)N Bound ligand NON-POLYMER 363.221 24 -3.376 10 6 4 3 132.465071859 206.04 KD 165 735 ITC 25 8 -570 -4.4545 3KYF None -0.8 Not in interface Q88EQ6 PSEUDOMONAS PUTIDA UNKNOWN FUNCTION X-RAY DIFFRACTION 2.1 0.19399999999999998 0.244 MONOMERIC (AUTHOR) 20226196
Aldo-keto reductase family 1 member C1 F311A YES A 3.79342 0% 310 helix no hbonds 5P3 " CPSA C13 H9 Cl O3 c1ccc(cc1)c2cc(c(c(c2)Cl)O)C(=O)O Bound ligand NON-POLYMER 248.662 17 3.4108 2 2 2 2 102.906695271 57.53 Ki 0.860 1.50 Kinetic 25 NR -0.640 -1.7442 3NTY None -0.874 Not in interface Q04828 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.87 0.185 0.253 MONOMERIC (AUTHOR) 21414777
Aldo-keto reductase family 1 member C1 F311L YES A 3.79342 0% 310 helix no hbonds 5P3 " CPSA C13 H9 Cl O3 c1ccc(cc1)c2cc(c(c(c2)Cl)O)C(=O)O Bound ligand NON-POLYMER 248.662 17 3.4108 2 2 2 2 102.906695271 57.53 Ki 0.860 0.850 Kinetic 25 NR 0.010 1.0118 3NTY None 0.249 Not in interface Q04828 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.87 0.185 0.253 MONOMERIC (AUTHOR) 21414777
Aldo-keto reductase family 1 member C1 L306A YES A 3.78415 0% loop or irregular no hbonds 5P3 " CPSA C13 H9 Cl O3 c1ccc(cc1)c2cc(c(c(c2)Cl)O)C(=O)O Bound ligand NON-POLYMER 248.662 17 3.4108 2 2 2 2 102.906695271 57.53 Ki 0.860 70 Kinetic 25 NR -69.140 -81.3953 3NTY None -2.385 Not in interface Q04828 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.87 0.185 0.253 MONOMERIC (AUTHOR) 21414777
Aldo-keto reductase family 1 member C1 L308A YES A 3.4095199999999997 1.7% loop or irregular no hbonds 5P3 " CPSA C13 H9 Cl O3 c1ccc(cc1)c2cc(c(c(c2)Cl)O)C(=O)O Bound ligand NON-POLYMER 248.662 17 3.4108 2 2 2 2 102.906695271 57.53 Ki 0.860 1.20 Kinetic 25 NR -0.340 -1.3953 3NTY None -1.395 Not in interface Q04828 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.87 0.185 0.253 MONOMERIC (AUTHOR) 21414777
Aldo-keto reductase family 1 member C1 L308V YES A 3.4095199999999997 1.7% loop or irregular no hbonds 5P3 " CPSA C13 H9 Cl O3 c1ccc(cc1)c2cc(c(c(c2)Cl)O)C(=O)O Bound ligand NON-POLYMER 248.662 17 3.4108 2 2 2 2 102.906695271 57.53 Ki 0.860 1.70 Kinetic 25 NR -0.840 -1.9767 3NTY None -0.403 Not in interface Q04828 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.87 0.185 0.253 MONOMERIC (AUTHOR) 21414777
Aldo-keto reductase family 1 member C1 L54V YES A 3.45062 11.2% 310 helix no hbonds 5P3 " CPSA C13 H9 Cl O3 c1ccc(cc1)c2cc(c(c(c2)Cl)O)C(=O)O Bound ligand NON-POLYMER 248.662 17 3.4108 2 2 2 2 102.906695271 57.53 Ki 0.860 4.80 Kinetic 25 NR -3.940 -5.5814 3NTY None -1.745 Not in interface Q04828 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.87 0.185 0.253 MONOMERIC (AUTHOR) 21414777
PROTO-ONCOGENE TYROSINE-PROTEIN KINASE ABL1 I315T/E255V YES A 4.12495 nan nan nan 627 " N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4- C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN- 1-YL)BENZAMIDE C26 H26 N6 O3 CN1CCN(CC1)c2ccc(cc2)C(=O)/N=C/3c4cn(cc4N=N3)C(=O)[C@@H](c5ccccc5)OC Bound ligand NON-POLYMER 470.523 35 3.6277 7 0 7 5 202.900839376 91.86 KD 5 14 Competition NR 7.5 -9 -2.80 2V7A None NA Not in interface P00519 HOMO SAPIENS TRANSFERASE X-RAY DIFFRACTION 2.5 0.207 0.24600000000000002 MONOMERIC (AUTHOR) 17804707
PROTO-ONCOGENE TYROSINE-PROTEIN KINASE ABL1 I315T/M351T YES A 4.12495 nan nan nan 627 " N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4- C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN- 1-YL)BENZAMIDE C26 H26 N6 O3 CN1CCN(CC1)c2ccc(cc2)C(=O)/N=C/3c4cn(cc4N=N3)C(=O)[C@@H](c5ccccc5)OC Bound ligand NON-POLYMER 470.523 35 3.6277 7 0 7 5 202.900839376 91.86 KD 5 15 Competition NR 7.5 -10 -3 2V7A None NA Not in interface P00519 HOMO SAPIENS TRANSFERASE X-RAY DIFFRACTION 2.5 0.207 0.24600000000000002 MONOMERIC (AUTHOR) 17804707
PROTO-ONCOGENE TYROSINE-PROTEIN KINASE ABL1 T315I YES A 4.12495 No reference PDB No reference PDB No reference PDB 627 " N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4- C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN- 1-YL)BENZAMIDE C26 H26 N6 O3 CN1CCN(CC1)c2ccc(cc2)C(=O)/N=C/3c4cn(cc4N=N3)C(=O)[C@@H](c5ccccc5)OC Bound ligand NON-POLYMER 470.523 35 3.6277 7 0 7 5 202.900839376 91.86 KD 21 5 Competition NR 7.5 16 4.20 None 2V7A NA Not in interface P00519 HOMO SAPIENS TRANSFERASE X-RAY DIFFRACTION 2.5 0.207 0.24600000000000002 MONOMERIC (AUTHOR) 17804707
Putative ABC transporter amino acid-binding protein E21A YES A 2.8090200000000003 10.6% loop or irregular saturated 6CS " Hydroxyectoine C6 H10 N2 O3 CC1=N[C@@H]([C@H](CN1)O)C(=O)O Bound ligand NON-POLYMER 158.155 11 -1.1779 4 3 1 1 63.7533047202 81.92 KD 500 56000 Tyrosine fluorescence 25 7 -55500 -112 2Q89 None -0.819 Not in interface Q92WC8 SINORHIZOBIUM MELILOTI TRANSPORT PROTEIN X-RAY DIFFRACTION 2.3 0.235 0.261 MONOMERIC (AUTHOR) 17996893
Putative ABC transporter amino acid-binding protein F24A YES A 3.4780599999999997 0% h-bonded turn no hbonds 6CS " Hydroxyectoine C6 H10 N2 O3 CC1=N[C@@H]([C@H](CN1)O)C(=O)O Bound ligand NON-POLYMER 158.155 11 -1.1779 4 3 1 1 63.7533047202 81.92 KD 500 400 Tyrosine fluorescence 25 7 100 1.250 2Q89 None -3.326 Not in interface Q92WC8 SINORHIZOBIUM MELILOTI TRANSPORT PROTEIN X-RAY DIFFRACTION 2.3 0.235 0.261 MONOMERIC (AUTHOR) 17996893
Putative ABC transporter amino acid-binding protein F24D YES A 3.4780599999999997 0% h-bonded turn no hbonds 6CS " Hydroxyectoine C6 H10 N2 O3 CC1=N[C@@H]([C@H](CN1)O)C(=O)O Bound ligand NON-POLYMER 158.155 11 -1.1779 4 3 1 1 63.7533047202 81.92 KD 500 2500 Tyrosine fluorescence 25 7 -2000 -5 2Q89 None -3.856 Not in interface Q92WC8 SINORHIZOBIUM MELILOTI TRANSPORT PROTEIN X-RAY DIFFRACTION 2.3 0.235 0.261 MONOMERIC (AUTHOR) 17996893
Putative ABC transporter amino acid-binding protein F24E YES A 3.4780599999999997 0% h-bonded turn no hbonds 6CS " Hydroxyectoine C6 H10 N2 O3 CC1=N[C@@H]([C@H](CN1)O)C(=O)O Bound ligand NON-POLYMER 158.155 11 -1.1779 4 3 1 1 63.7533047202 81.92 KD 500 5100 Tyrosine fluorescence 25 7 -4600 -10.20 2Q89 None -3.674 Not in interface Q92WC8 SINORHIZOBIUM MELILOTI TRANSPORT PROTEIN X-RAY DIFFRACTION 2.3 0.235 0.261 MONOMERIC (AUTHOR) 17996893
Putative ABC transporter amino acid-binding protein F24W YES A 3.4780599999999997 0% h-bonded turn no hbonds 6CS " Hydroxyectoine C6 H10 N2 O3 CC1=N[C@@H]([C@H](CN1)O)C(=O)O Bound ligand NON-POLYMER 158.155 11 -1.1779 4 3 1 1 63.7533047202 81.92 KD 500 <20 Tyrosine fluorescence 25 7 480 25 2Q89 None -0.515 Not in interface Q92WC8 SINORHIZOBIUM MELILOTI TRANSPORT PROTEIN X-RAY DIFFRACTION 2.3 0.235 0.261 MONOMERIC (AUTHOR) 17996893
Putative ABC transporter amino acid-binding protein F24Y YES A 3.4780599999999997 0% h-bonded turn no hbonds 6CS " Hydroxyectoine C6 H10 N2 O3 CC1=N[C@@H]([C@H](CN1)O)C(=O)O Bound ligand NON-POLYMER 158.155 11 -1.1779 4 3 1 1 63.7533047202 81.92 KD 500 <20 Tyrosine fluorescence 25 7 480 25 2Q89 None -1.254 Not in interface Q92WC8 SINORHIZOBIUM MELILOTI TRANSPORT PROTEIN X-RAY DIFFRACTION 2.3 0.235 0.261 MONOMERIC (AUTHOR) 17996893
Putative ABC transporter amino acid-binding protein F80D YES A 2.8681799999999997 0.2% residue in isolated beta-bridge no hbonds 6CS " Hydroxyectoine C6 H10 N2 O3 CC1=N[C@@H]([C@H](CN1)O)C(=O)O Bound ligand NON-POLYMER 158.155 11 -1.1779 4 3 1 1 63.7533047202 81.92 KD 500 94000 Tyrosine fluorescence 25 7 -93500 -188 2Q89 None -2.908 Not in interface Q92WC8 SINORHIZOBIUM MELILOTI TRANSPORT PROTEIN X-RAY DIFFRACTION 2.3 0.235 0.261 MONOMERIC (AUTHOR) 17996893
Putative ABC transporter amino acid-binding protein F80E YES A 2.8681799999999997 0.2% residue in isolated beta-bridge no hbonds 6CS " Hydroxyectoine C6 H10 N2 O3 CC1=N[C@@H]([C@H](CN1)O)C(=O)O Bound ligand NON-POLYMER 158.155 11 -1.1779 4 3 1 1 63.7533047202 81.92 KD 500 59000 Tyrosine fluorescence 25 7 -58500 -118 2Q89 None -2.64 Not in interface Q92WC8 SINORHIZOBIUM MELILOTI TRANSPORT PROTEIN X-RAY DIFFRACTION 2.3 0.235 0.261 MONOMERIC (AUTHOR) 17996893
Putative ABC transporter amino acid-binding protein F80W YES A 2.8681799999999997 0.2% residue in isolated beta-bridge no hbonds 6CS " Hydroxyectoine C6 H10 N2 O3 CC1=N[C@@H]([C@H](CN1)O)C(=O)O Bound ligand NON-POLYMER 158.155 11 -1.1779 4 3 1 1 63.7533047202 81.92 KD 500 <20 Tyrosine fluorescence 25 7 480 25 2Q89 None -0.42 Not in interface Q92WC8 SINORHIZOBIUM MELILOTI TRANSPORT PROTEIN X-RAY DIFFRACTION 2.3 0.235 0.261 MONOMERIC (AUTHOR) 17996893
Putative ABC transporter amino acid-binding protein F80Y YES A 2.8681799999999997 0.2% residue in isolated beta-bridge no hbonds 6CS " Hydroxyectoine C6 H10 N2 O3 CC1=N[C@@H]([C@H](CN1)O)C(=O)O Bound ligand NON-POLYMER 158.155 11 -1.1779 4 3 1 1 63.7533047202 81.92 KD 500 <20 Tyrosine fluorescence 25 7 480 25 2Q89 None -0.798 Not in interface Q92WC8 SINORHIZOBIUM MELILOTI TRANSPORT PROTEIN X-RAY DIFFRACTION 2.3 0.235 0.261 MONOMERIC (AUTHOR) 17996893
Putative ABC transporter amino acid-binding protein Y60A YES A 3.2065599999999996 4.6% 310 helix saturated 6CS " Hydroxyectoine C6 H10 N2 O3 CC1=N[C@@H]([C@H](CN1)O)C(=O)O Bound ligand NON-POLYMER 158.155 11 -1.1779 4 3 1 1 63.7533047202 81.92 KD 500 1300 Tyrosine fluorescence 25 7 -800 -2.60 2Q89 None -2.371 Not in interface Q92WC8 SINORHIZOBIUM MELILOTI TRANSPORT PROTEIN X-RAY DIFFRACTION 2.3 0.235 0.261 MONOMERIC (AUTHOR) 17996893
Putative ABC transporter amino acid-binding protein Y60F YES A 3.2065599999999996 4.6% 310 helix saturated 6CS " Hydroxyectoine C6 H10 N2 O3 CC1=N[C@@H]([C@H](CN1)O)C(=O)O Bound ligand NON-POLYMER 158.155 11 -1.1779 4 3 1 1 63.7533047202 81.92 KD 500 1100 Tyrosine fluorescence 25 7 -600 -2.20 2Q89 None -1.075 Not in interface Q92WC8 SINORHIZOBIUM MELILOTI TRANSPORT PROTEIN X-RAY DIFFRACTION 2.3 0.235 0.261 MONOMERIC (AUTHOR) 17996893
Putative ABC transporter amino acid-binding protein Y60W YES A 3.2065599999999996 4.6% 310 helix saturated 6CS " Hydroxyectoine C6 H10 N2 O3 CC1=N[C@@H]([C@H](CN1)O)C(=O)O Bound ligand NON-POLYMER 158.155 11 -1.1779 4 3 1 1 63.7533047202 81.92 KD 500 160 Tyrosine fluorescence 25 7 340 3.1250 2Q89 None -0.709 Not in interface Q92WC8 SINORHIZOBIUM MELILOTI TRANSPORT PROTEIN X-RAY DIFFRACTION 2.3 0.235 0.261 MONOMERIC (AUTHOR) 17996893
RNA-directed RNA polymerase C316N YES A 3.4125400000000004 0.8% extended strand saturated 79Z " HCV-796/Benzofuran C22 H23 F N2 O5 S CNC(=O)c1c2cc(c(cc2oc1c3ccc(cc3)F)N(CCO)S(=O)(=O)C)C4CC4 Bound ligand NON-POLYMER 446.492 31 4.315 5 2 8 4 179.069959884 99.85 KD 71 960 Fluorescence Quenching NR 7.5 -889 -13.5211 3FQL None -1.211 Not in interface Q9WMX2 HEPATITIS C VIRUS TRANSFERASE X-RAY DIFFRACTION 1.8 0.19 0.223 MONOMERIC (AUTHOR) 19246450
RNA-directed RNA polymerase L419M NO A 12.0514 13.2% alpha helix no hbonds 79Z " HCV-796/Benzofuran C22 H23 F N2 O5 S CNC(=O)c1c2cc(c(cc2oc1c3ccc(cc3)F)N(CCO)S(=O)(=O)C)C4CC4 Bound ligand NON-POLYMER 446.492 31 4.315 5 2 8 4 179.069959884 99.85 KD 71 64 Fluorescence Quenching NR 7.5 7 1.1094 3FQL None -0.896 Not in interface Q9WMX2 HEPATITIS C VIRUS TRANSFERASE X-RAY DIFFRACTION 1.8 0.19 0.223 MONOMERIC (AUTHOR) 19246450
RNA-directed RNA polymerase M414T YES A 3.3784199999999998 11.6% alpha helix no hbonds 79Z " HCV-796/Benzofuran C22 H23 F N2 O5 S CNC(=O)c1c2cc(c(cc2oc1c3ccc(cc3)F)N(CCO)S(=O)(=O)C)C4CC4 Bound ligand NON-POLYMER 446.492 31 4.315 5 2 8 4 179.069959884 99.85 KD 71 43 Fluorescence Quenching NR 7.5 28 1.6512 3FQL None -1.78 Not in interface Q9WMX2 HEPATITIS C VIRUS TRANSFERASE X-RAY DIFFRACTION 1.8 0.19 0.223 MONOMERIC (AUTHOR) 19246450
RNA-directed RNA polymerase P495L NO A 22.3041 19% loop or irregular no hbonds 79Z " HCV-796/Benzofuran C22 H23 F N2 O5 S CNC(=O)c1c2cc(c(cc2oc1c3ccc(cc3)F)N(CCO)S(=O)(=O)C)C4CC4 Bound ligand NON-POLYMER 446.492 31 4.315 5 2 8 4 179.069959884 99.85 KD 71 45 Fluorescence Quenching NR 7.5 26 1.5778 3FQL None -0.021 Not in interface Q9WMX2 HEPATITIS C VIRUS TRANSFERASE X-RAY DIFFRACTION 1.8 0.19 0.223 MONOMERIC (AUTHOR) 19246450
THYMIDYLATE SYNTHASE E60D NO A 10.4796 18% alpha helix saturated A15 " 3'-3''-DICHLOROPHENOL-1,8-3H-BENZO[DE]ISOCHROMEN- 1-ONE C24 H14 Cl2 O4 c1cc2cccc3c2c(c1)C(=O)OC3(c4ccc(c(c4)Cl)O)c5ccc(c(c5)Cl)O Bound ligand NON-POLYMER 437.272 30 5.9117 4 2 2 5 181.421376426 66.76 Ki 700 4400 Kinetic NR 7.4 -3700 -6.2857 1TSL None -0.789 Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 2.5 0.163 0.251 DIMERIC (AUTHOR) 9931028
THYMIDYLATE SYNTHASE V316A YES A 3.12983 18% loop or irregular no hbonds A15 " 3'-3''-DICHLOROPHENOL-1,8-3H-BENZO[DE]ISOCHROMEN- 1-ONE C24 H14 Cl2 O4 c1cc2cccc3c2c(c1)C(=O)OC3(c4ccc(c(c4)Cl)O)c5ccc(c(c5)Cl)O Bound ligand NON-POLYMER 437.272 30 5.9117 4 2 2 5 181.421376426 66.76 Ki 700 13000 Kinetic NR 7.4 -12300 -18.5714 1TSL None -0.607 Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 2.5 0.163 0.251 DIMERIC (AUTHOR) 9931028
THYMIDYLATE SYNTHASE W82Y NO A 5.9614199999999995 13.7% loop or irregular saturated A15 " 3'-3''-DICHLOROPHENOL-1,8-3H-BENZO[DE]ISOCHROMEN- 1-ONE C24 H14 Cl2 O4 c1cc2cccc3c2c(c1)C(=O)OC3(c4ccc(c(c4)Cl)O)c5ccc(c(c5)Cl)O Bound ligand NON-POLYMER 437.272 30 5.9117 4 2 2 5 181.421376426 66.76 Ki 700 1000 Kinetic NR 7.4 -300 -1.4286 1TSL None -0.811 Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 2.5 0.163 0.251 DIMERIC (AUTHOR) 9931028
Heparan sulfate (glucosamine) 3-O-sulfotransferase 1 E90Q NO A 6.08934 26.3% loop or irregular unsaturated A3P " PAP C10 H15 N5 O10 P2 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O)O)O)N Ribonucleotide RNA LINKING 427.201 27 -2.0704 11 6 6 3 149.760939416 232.6 KD 14000 5500 ITC 10 7.5 8500 2.5455 1VKJ None -1.035 Not in interface O35310 MUS MUSCULUS TRANSFERASE X-RAY DIFFRACTION 2.5 0.243 0.264 TRIMERIC (AUTHOR) 15060080
Heparan sulfate (glucosamine) 3-O-sulfotransferase 1 K123A NO A 5.07865 0% extended strand no hbonds A3P " PAP C10 H15 N5 O10 P2 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O)O)O)N Ribonucleotide RNA LINKING 427.201 27 -2.0704 11 6 6 3 149.760939416 232.6 KD 14000 11000 ITC 10 7.5 3000 1.2727 1VKJ None -1.043 Not in interface O35310 MUS MUSCULUS TRANSFERASE X-RAY DIFFRACTION 2.5 0.243 0.264 TRIMERIC (AUTHOR) 15060080
Heparan sulfate (glucosamine) 3-O-sulfotransferase 1 R67E YES A 4.60941 33.5% h-bonded turn unsaturated A3P " PAP C10 H15 N5 O10 P2 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O)O)O)N Ribonucleotide RNA LINKING 427.201 27 -2.0704 11 6 6 3 149.760939416 232.6 KD 14000 18000 ITC 10 7.5 -4000 -1.2857 1VKJ None -0.096 Not in interface O35310 MUS MUSCULUS TRANSFERASE X-RAY DIFFRACTION 2.5 0.243 0.264 TRIMERIC (AUTHOR) 15060080
Heparan sulfate (glucosamine) 3-O-sulfotransferase 1 R72E YES A 3.01037 10.9% alpha helix unsaturated A3P " PAP C10 H15 N5 O10 P2 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O)O)O)N Ribonucleotide RNA LINKING 427.201 27 -2.0704 11 6 6 3 149.760939416 232.6 KD 14000 5200 ITC 10 7.5 8800 2.6923 1VKJ None -0.095 Not in interface O35310 MUS MUSCULUS TRANSFERASE X-RAY DIFFRACTION 2.5 0.243 0.264 TRIMERIC (AUTHOR) 15060080
HIV-1 Subtype B Protease D30N YES A 3.322 48.9% bend no hbonds AB1 " Lopinavir C37 H48 N4 O5 Cc1cccc(c1OCC(=O)N[C@@H](Cc2ccccc2)[C@H](C[C@H](Cc3ccccc3)NC(=O)[C@H](C(C)C)N4CCCNC4=O)O)C Bound ligand NON-POLYMER 628.801 46 4.32814 5 4 17 4 272.275426054 120.0 Ki 0.110 0.40 Kinetic 37 4.7 -0.290 -3.6364 1MUI None 0.154 Not in interface Q903J0 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 2.8 0.261 0.32899999999999996 DIMERIC (AUTHOR) 18092815
HIV-1 Subtype B Protease D30N/L90M YES A 3.322 nan nan nan AB1 " Lopinavir C37 H48 N4 O5 Cc1cccc(c1OCC(=O)N[C@@H](Cc2ccccc2)[C@H](C[C@H](Cc3ccccc3)NC(=O)[C@H](C(C)C)N4CCCNC4=O)O)C Bound ligand NON-POLYMER 628.801 46 4.32814 5 4 17 4 272.275426054 120.0 Ki 0.110 0.440 Kinetic 37 4.7 -0.330 -4 1MUI None NA Not in interface Q903J0 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 2.8 0.261 0.32899999999999996 DIMERIC (AUTHOR) 18092815
HIV-1 Subtype B Protease D30N/N88D/L90M YES A 3.322 nan nan nan AB1 " Lopinavir C37 H48 N4 O5 Cc1cccc(c1OCC(=O)N[C@@H](Cc2ccccc2)[C@H](C[C@H](Cc3ccccc3)NC(=O)[C@H](C(C)C)N4CCCNC4=O)O)C Bound ligand NON-POLYMER 628.801 46 4.32814 5 4 17 4 272.275426054 120.0 Ki 0.110 1 Kinetic 37 4.7 -0.890 -9.0909 1MUI None NA Not in interface Q903J0 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 2.8 0.261 0.32899999999999996 DIMERIC (AUTHOR) 18092815
HIV-1 Subtype B Protease L90M NO A 9.38533 4.8% alpha helix no hbonds AB1 " Lopinavir C37 H48 N4 O5 Cc1cccc(c1OCC(=O)N[C@@H](Cc2ccccc2)[C@H](C[C@H](Cc3ccccc3)NC(=O)[C@H](C(C)C)N4CCCNC4=O)O)C Bound ligand NON-POLYMER 628.801 46 4.32814 5 4 17 4 272.275426054 120.0 Ki 0.110 0.10 Kinetic 37 4.7 0.010 1.10 1MUI None -1.519 Not in interface Q903J0 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 2.8 0.261 0.32899999999999996 DIMERIC (AUTHOR) 18092815
HIV-1 Subtype B Protease N88D NO A 7.72392 37.6% alpha helix no hbonds AB1 " Lopinavir C37 H48 N4 O5 Cc1cccc(c1OCC(=O)N[C@@H](Cc2ccccc2)[C@H](C[C@H](Cc3ccccc3)NC(=O)[C@H](C(C)C)N4CCCNC4=O)O)C Bound ligand NON-POLYMER 628.801 46 4.32814 5 4 17 4 272.275426054 120.0 Ki 0.110 0.080 Kinetic 37 4.7 0.030 1.3750 1MUI None -1.864 Not in interface Q903J0 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 2.8 0.261 0.32899999999999996 DIMERIC (AUTHOR) 18092815
HIV-1 Subtype B Protease N88D/L90M NO A 7.72392 nan nan nan AB1 " Lopinavir C37 H48 N4 O5 Cc1cccc(c1OCC(=O)N[C@@H](Cc2ccccc2)[C@H](C[C@H](Cc3ccccc3)NC(=O)[C@H](C(C)C)N4CCCNC4=O)O)C Bound ligand NON-POLYMER 628.801 46 4.32814 5 4 17 4 272.275426054 120.0 Ki 0.110 0.150 Kinetic 37 4.7 -0.040 -1.3636 1MUI None NA Not in interface Q903J0 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 2.8 0.261 0.32899999999999996 DIMERIC (AUTHOR) 18092815
Protease D30N/N88D YES A 4.05704 nan nan nan AB1 " N-{1-BENZYL-4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]- 3-HYDROXY-5-PHENYL-PENTYL}-3-METHYL-2-(2- OXO-TETRAHYDRO-PYRIMIDIN-1-YL)-BUTYRAMIDE C37 H48 N4 O5 Cc1cccc(c1OCC(=O)N[C@@H](Cc2ccccc2)[C@H](C[C@H](Cc3ccccc3)NC(=O)[C@H](C(C)C)N4CCCNC4=O)O)C Bound ligand NON-POLYMER 628.801 46 4.32814 5 4 17 4 272.275426054 120.0 Ki 0.0050 0.040 FRET 30 5 -0.0350 -8 2Q5K None NA Not in interface O38710 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.95 0.192 0.23600000000000002 DIMERIC (AUTHOR) 17696512
Protease L10I/A71V/G73S/I84V/L90M YES A 3.78694 nan nan nan AB1 " N-{1-BENZYL-4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]- 3-HYDROXY-5-PHENYL-PENTYL}-3-METHYL-2-(2- OXO-TETRAHYDRO-PYRIMIDIN-1-YL)-BUTYRAMIDE C37 H48 N4 O5 Cc1cccc(c1OCC(=O)N[C@@H](Cc2ccccc2)[C@H](C[C@H](Cc3ccccc3)NC(=O)[C@H](C(C)C)N4CCCNC4=O)O)C Bound ligand NON-POLYMER 628.801 46 4.32814 5 4 17 4 272.275426054 120.0 Ki 0.0050 0.90 FRET 30 5 -0.8950 -180 2Q5K None NA Not in interface O38710 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.95 0.192 0.23600000000000002 DIMERIC (AUTHOR) 17696512
Protease L10I/G48V/I54V/V82A YES A 3.24918 nan nan nan AB1 " N-{1-BENZYL-4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]- 3-HYDROXY-5-PHENYL-PENTYL}-3-METHYL-2-(2- OXO-TETRAHYDRO-PYRIMIDIN-1-YL)-BUTYRAMIDE C37 H48 N4 O5 Cc1cccc(c1OCC(=O)N[C@@H](Cc2ccccc2)[C@H](C[C@H](Cc3ccccc3)NC(=O)[C@H](C(C)C)N4CCCNC4=O)O)C Bound ligand NON-POLYMER 628.801 46 4.32814 5 4 17 4 272.275426054 120.0 Ki 0.0050 6.10 FRET 30 5 -6.0950 -1220 2Q5K None NA Not in interface O38710 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.95 0.192 0.23600000000000002 DIMERIC (AUTHOR) 17696512
Arginase-1 D183A YES A 4.7935300000000005 No reference PDB No reference PDB No reference PDB ABH " 2(S)-AMINO-6-BORONOHEXANOIC ACID C6 H15 B N O5 [B-](CCCC[C@@H](C(=O)O)N)(O)(O)O Bound ligand NON-POLYMER 191.998 13 -1.5156 5 5 6 0 76.0053227252 124.01 KD 5 7000 ITC 21 8.5 -6995 -1400 None 3E6K NA Not in interface P05089 HOMO SAPIENS HYDROLASE X-RAY DIFFRACTION 2.1 0.16399999999999998 0.245 MONOMERIC (AUTHOR) 19093830
Arginase-1 D183N YES A 3.15131 No reference PDB No reference PDB No reference PDB ABH " 2(S)-AMINO-6-BORONOHEXANOIC ACID C6 H15 B N O5 [B-](CCCC[C@@H](C(=O)O)N)(O)(O)O Bound ligand NON-POLYMER 191.998 13 -1.5156 5 5 6 0 76.0053227252 124.01 KD 5 147 ITC 21 8.5 -142 -29.40 None 3E6V NA Not in interface P05089 HOMO SAPIENS HYDROLASE X-RAY DIFFRACTION 1.72 0.21899999999999997 0.23199999999999998 TRIMERIC (AUTHOR) 19093830
FIV PROTEASE Q99V YES A 2.97015 26.6% bend no hbonds ACE / ALN / STA / NH2 " FIV PROTEASE INHIBITOR LP-149; Ac-NA-Val-Sta-Glu-NA-NH2 Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ki 41 8.30 Kinetics 37 5.25 32.70 4.9398 1FIV None 0.462 -0.455 P16088 FELINE IMMUNODEFICIENCY VIRUS HYDROLASE X-RAY DIFFRACTION 2.0 0.14800000000000002 0.0 TETRAMERIC (AUTHOR) 10651036
FIV PROTEASE V59I YES A 3.9261 115.8% h-bonded turn no hbonds ACE / ALN / STA / NH2 " FIV PROTEASE INHIBITOR LP-149; Ac-NA-Val-Sta-Glu-NA-NH2 Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ki 41 22 Kinetics 37 5.25 19 1.8636 1FIV None -0.63 Not in interface P16088 FELINE IMMUNODEFICIENCY VIRUS HYDROLASE X-RAY DIFFRACTION 2.0 0.14800000000000002 0.0 TETRAMERIC (AUTHOR) 10651036
Acetylcholinesterase S203A YES A 4.26766 No reference PDB No reference PDB No reference PDB ACH " ACETYLCHOLINE C7 H16 N O2 CC(=O)OCC[N+](C)(C)C Bound ligand NON-POLYMER 146.207 10 0.2557 2 0 4 0 62.1737762006 26.3 KD 54000 2000000 Ambenonium kinetics 22 7 -1946000 -37.0370 None 2HA4 NA Not in interface P21836 MUS MUSCULUS HYDROLASE X-RAY DIFFRACTION 2.56 0.18899999999999997 0.22399999999999998 DIMERIC (AUTHOR) 16837465
Aminoglycoside N3-acetyltransferase H183A YES A 4.25164 0% alpha helix saturated ACO " ACETYL COENZYME *A C23 H38 N7 O17 P3 S CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O Bound ligand NON-POLYMER 809.571 51 -1.6398 19 9 22 3 292.783522481 363.63 KD 33350 3720 ITC 25 7.5 29630 8.9651 3IJW 3N0S -2.06 Not in interface Q81P86 BACILLUS ANTHRACIS TRANSFERASE X-RAY DIFFRACTION 1.9 0.18600000000000003 0.231 DIMERIC (AUTHOR) 21601576
Aminoglycoside N3-acetyltransferase H183G YES A 4.25164 0% alpha helix saturated ACO " ACETYL COENZYME *A C23 H38 N7 O17 P3 S CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O Bound ligand NON-POLYMER 809.571 51 -1.6398 19 9 22 3 292.783522481 363.63 KD 33350 6100 ITC 25 7.5 27250 5.4672 3IJW 3N0M -2.69 Not in interface Q81P86 BACILLUS ANTHRACIS TRANSFERASE X-RAY DIFFRACTION 1.9 0.18600000000000003 0.231 DIMERIC (AUTHOR) 21601576
Malate synthase G R338K YES A 2.89075 0% extended strand no hbonds ACO " ACETYL COENZYME *A C23 H38 N7 O17 P3 S CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O Bound ligand NON-POLYMER 809.571 51 -1.6398 19 9 22 3 292.783522481 363.63 Km 9000 110000 Kinetic 37 8 -101000 -12.2222 1P7T None -1.628 Not in interface P37330 ESCHERICHIA COLI STR. K12 SUBSTR. LYASE X-RAY DIFFRACTION 1.95 0.19399999999999998 0.294 MONOMERIC (AUTHOR) 12930982
Ribosome-inactivating protein alpha-trichosanthin E160A/E189A NO A 5.49742 No reference PDB No reference PDB No reference PDB ADE " ADENINE C5 H5 N5 c1[nH]c2c(n1)c(ncn2)N Bound ligand NON-POLYMER 135.127 10 -0.5468 4 2 0 2 56.3210627121 80.48 KD 210000 260000 Fluorescence 25 6.48 -50000 -1.2381 None 1NLI NA Not in interface P09989 TRICHOSANTHES KIRILOWII HYDROLASE X-RAY DIFFRACTION 1.93 0.158 0.20800000000000002 MONOMERIC (AUTHOR) 12676436
ATP-dependent molecular chaperone HSP82 E88G NO A 6.09232 48.7% alpha helix saturated ADP " ADENOSINE-5'-DIPHOSPHATE C10 H15 N5 O10 P2 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N Bound ligand NON-POLYMER 427.201 27 -2.0704 12 6 6 3 149.760939416 232.6 KD 17950 20400 ITC NR NR -2450 -1.1365 1AMW None -0.817 Not in interface P02829 SACCHAROMYCES CEREVISIAE CHAPERONE X-RAY DIFFRACTION 1.85 0.18100000000000002 0.0 DIMERIC (AUTHOR) 21778327
ATP-dependent molecular chaperone HSP82 E88G/N92L YES A 3.26055 nan nan nan ADP " ADENOSINE-5'-DIPHOSPHATE C10 H15 N5 O10 P2 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N Bound ligand NON-POLYMER 427.201 27 -2.0704 12 6 6 3 149.760939416 232.6 KD 17950 56200 ITC NR NR -38250 -3.1309 1AMW None NA Not in interface P02829 SACCHAROMYCES CEREVISIAE CHAPERONE X-RAY DIFFRACTION 1.85 0.18100000000000002 0.0 DIMERIC (AUTHOR) 21778327
nucleoside diphosphate kinase A H118G/F60W YES A 3.26788 No reference PDB No reference PDB No reference PDB ADP " ADENOSINE-5'-DIPHOSPHATE C10 H15 N5 O10 P2 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N Bound ligand NON-POLYMER 427.201 27 -2.0704 12 6 6 3 149.760939416 232.6 KD 5800 6000 Fluorescence NR 7.5 -200 -1.0345 None 1UCN NA Not in interface P15531 HOMO SAPIENS TRANSFERASE X-RAY DIFFRACTION 2.0 0.237 0.282 HEXAMERIC (AUTHOR) 12972261
ATP-dependent molecular chaperone HSP82 K44R NO A 5.61645 64.5% alpha helix saturated ADP " ADENOSINE-5'-DIPHOSPHATE C10 H15 N5 O10 P2 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N Bound ligand NON-POLYMER 427.201 27 -2.0704 12 6 6 3 149.760939416 232.6 KD 17950 26400 ITC NR NR -8450 -1.4708 1AMW None -0.63 Not in interface P02829 SACCHAROMYCES CEREVISIAE CHAPERONE X-RAY DIFFRACTION 1.85 0.18100000000000002 0.0 DIMERIC (AUTHOR) 21778327
ATP-dependent molecular chaperone HSP82 K44R/K98N YES A 3.83183 nan nan nan ADP " ADENOSINE-5'-DIPHOSPHATE C10 H15 N5 O10 P2 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N Bound ligand NON-POLYMER 427.201 27 -2.0704 12 6 6 3 149.760939416 232.6 KD 17950 59500 ITC NR NR -41550 -3.3148 1AMW None NA Not in interface P02829 SACCHAROMYCES CEREVISIAE CHAPERONE X-RAY DIFFRACTION 1.85 0.18100000000000002 0.0 DIMERIC (AUTHOR) 21778327
ATP-dependent molecular chaperone HSP82 K98N YES A 3.83183 26.1% loop or irregular unsaturated ADP " ADENOSINE-5'-DIPHOSPHATE C10 H15 N5 O10 P2 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N Bound ligand NON-POLYMER 427.201 27 -2.0704 12 6 6 3 149.760939416 232.6 KD 17950 53800 ITC NR NR -35850 -2.9972 1AMW None 0.108 Not in interface P02829 SACCHAROMYCES CEREVISIAE CHAPERONE X-RAY DIFFRACTION 1.85 0.18100000000000002 0.0 DIMERIC (AUTHOR) 21778327
ATP-dependent molecular chaperone HSP82 L89V NO A 6.886760000000001 0% alpha helix no hbonds ADP " ADENOSINE-5'-DIPHOSPHATE C10 H15 N5 O10 P2 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N Bound ligand NON-POLYMER 427.201 27 -2.0704 12 6 6 3 149.760939416 232.6 KD 17950 47800 ITC NR NR -29850 -2.6630 1AMW None -1.956 Not in interface P02829 SACCHAROMYCES CEREVISIAE CHAPERONE X-RAY DIFFRACTION 1.85 0.18100000000000002 0.0 DIMERIC (AUTHOR) 21778327
ATP-dependent molecular chaperone HSP82 L89V/L93I YES A 3.37709 nan nan nan ADP " ADENOSINE-5'-DIPHOSPHATE C10 H15 N5 O10 P2 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N Bound ligand NON-POLYMER 427.201 27 -2.0704 12 6 6 3 149.760939416 232.6 KD 17950 167000 ITC NR NR -149050 -9.3036 1AMW None NA Not in interface P02829 SACCHAROMYCES CEREVISIAE CHAPERONE X-RAY DIFFRACTION 1.85 0.18100000000000002 0.0 DIMERIC (AUTHOR) 21778327
ATP-dependent molecular chaperone HSP82 L89V/L93I/V136M YES A 3.37709 nan nan nan ADP " ADENOSINE-5'-DIPHOSPHATE C10 H15 N5 O10 P2 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N Bound ligand NON-POLYMER 427.201 27 -2.0704 12 6 6 3 149.760939416 232.6 KD 17950 280000 ITC NR NR -262050 -15.5989 1AMW None NA Not in interface P02829 SACCHAROMYCES CEREVISIAE CHAPERONE X-RAY DIFFRACTION 1.85 0.18100000000000002 0.0 DIMERIC (AUTHOR) 21778327
ATP-dependent molecular chaperone HSP82 L93I YES A 3.37709 0.1% loop or irregular no hbonds ADP " ADENOSINE-5'-DIPHOSPHATE C10 H15 N5 O10 P2 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N Bound ligand NON-POLYMER 427.201 27 -2.0704 12 6 6 3 149.760939416 232.6 KD 17950 43700 ITC NR NR -25750 -2.4345 1AMW None 0.323 Not in interface P02829 SACCHAROMYCES CEREVISIAE CHAPERONE X-RAY DIFFRACTION 1.85 0.18100000000000002 0.0 DIMERIC (AUTHOR) 21778327
ATP-dependent molecular chaperone HSP82 N92L YES A 3.26055 36.1% alpha helix saturated ADP " ADENOSINE-5'-DIPHOSPHATE C10 H15 N5 O10 P2 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N Bound ligand NON-POLYMER 427.201 27 -2.0704 12 6 6 3 149.760939416 232.6 KD 17950 54100 ITC NR NR -36150 -3.0139 1AMW None 0.335 Not in interface P02829 SACCHAROMYCES CEREVISIAE CHAPERONE X-RAY DIFFRACTION 1.85 0.18100000000000002 0.0 DIMERIC (AUTHOR) 21778327
A-TYPE ATP SYNTHASE CATALYTIC SUBUNIT A S238A YES A 4.05794 23% loop or irregular saturated ADP " ADENOSINE-5'-DIPHOSPHATE C10 H15 N5 O10 P2 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N Bound ligand NON-POLYMER 427.201 27 -2.0704 12 6 6 3 149.760939416 232.6 KD 1500 6500 ITC 25 7.5 -5000 -4.3333 3I73 None -0.564 Not in interface O57728 PYROCOCCUS HORIKOSHII HYDROLASE X-RAY DIFFRACTION 2.4 0.225 0.258 MONOMERIC (AUTHOR) 19944110
ATP-dependent molecular chaperone HSP82 V136M NO A 6.599589999999999 0.1% extended strand no hbonds ADP " ADENOSINE-5'-DIPHOSPHATE C10 H15 N5 O10 P2 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N Bound ligand NON-POLYMER 427.201 27 -2.0704 12 6 6 3 149.760939416 232.6 KD 17950 141000 ITC NR NR -123050 -7.8552 1AMW None -0.592 Not in interface P02829 SACCHAROMYCES CEREVISIAE CHAPERONE X-RAY DIFFRACTION 1.85 0.18100000000000002 0.0 DIMERIC (AUTHOR) 21778327
ATP Binding Protein-DX Y43F YES A 2.54814 5.2% extended strand no hbonds ADP " ADENOSINE-5'-DIPHOSPHATE C10 H15 N5 O10 P2 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N Bound ligand NON-POLYMER 427.201 27 -2.0704 12 6 6 3 149.760939416 232.6 KD 620 4200 Equilibrium ultrafiltration 37 NR -3580 -6.7742 3DGN None -1.083 Not in interface nan UNIDENTIFIED DE NOVO PROTEIN X-RAY DIFFRACTION 2.7 0.19699999999999998 0.255 MONOMERIC (AUTHOR) 19522480
APS kinase domain of the PAPS synthetase 1 H34N NO A 9.375210000000001 101.9% bend no hbonds ADX " Adenosine-5'-phosphosulfate C10 H14 N5 O10 P S c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OS(=O)(=O)O)O)O)N Bound ligand RNA LINKING 427.284 27 -1.2795 13 5 6 3 150.460501123 229.44 Ki 17000 29000 Kinetics 37 7.5 -12000 -1.7059 2OFW None 0.541 Not in interface O43252 HOMO SAPIENS TRANSFERASE X-RAY DIFFRACTION 2.05 0.217 0.282 DIMERIC (AUTHOR) 17276460
APS kinase domain of the PAPS synthetase 1 N27A YES A 3.44204 130.1% loop or irregular saturated ADX " Adenosine-5'-phosphosulfate C10 H14 N5 O10 P S c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OS(=O)(=O)O)O)O)N Bound ligand RNA LINKING 427.284 27 -1.2795 13 5 6 3 150.460501123 229.44 Ki 17000 26000 Kinetics 37 7.5 -9000 -1.5294 2OFW None 0.311 Not in interface O43252 HOMO SAPIENS TRANSFERASE X-RAY DIFFRACTION 2.05 0.217 0.282 DIMERIC (AUTHOR) 17276460
APS kinase domain of the PAPS synthetase 1 Q31A NO A 5.00133 96% loop or irregular saturated ADX " Adenosine-5'-phosphosulfate C10 H14 N5 O10 P S c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OS(=O)(=O)O)O)O)N Bound ligand RNA LINKING 427.284 27 -1.2795 13 5 6 3 150.460501123 229.44 Ki 17000 25000 Kinetics 37 7.5 -8000 -1.4706 2OFW None -0.484 Not in interface O43252 HOMO SAPIENS TRANSFERASE X-RAY DIFFRACTION 2.05 0.217 0.282 DIMERIC (AUTHOR) 17276460
Transitional endoplasmic reticulum ATPase R155H NO A 34.2868 No reference PDB No reference PDB No reference PDB AGS " PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER C10 H16 N5 O12 P3 S c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N Bound ligand NON-POLYMER 523.247 31 -1.1864 14 7 8 3 177.048646501 262.06 KD 890 130 ITC 25 8 760 6.8462 None 3HU3 NA Not in interface P55072 HOMO SAPIENS TRANSPORT PROTEIN X-RAY DIFFRACTION 2.2 0.171 0.193 HEXAMERIC (AUTHOR) 20512113
Transitional endoplasmic reticulum ATPase R53A/A86R NO A 24.3916 nan nan nan AGS " PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER C10 H16 N5 O12 P3 S c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N Bound ligand NON-POLYMER 523.247 31 -1.1864 14 7 8 3 177.048646501 262.06 KD 60 620 ITC 25 8 -560 -10.3333 3HU2 None NA Not in interface P55072 HOMO SAPIENS TRANSPORT PROTEIN X-RAY DIFFRACTION 2.85 0.258 0.29 HEXAMERIC (SOFTWARE) 20512113
Transitional endoplasmic reticulum ATPase R86A NO A 24.3916 No reference PDB No reference PDB No reference PDB AGS " PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER C10 H16 N5 O12 P3 S c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N Bound ligand NON-POLYMER 523.247 31 -1.1864 14 7 8 3 177.048646501 262.06 KD 890 60 ITC 25 8 830 14.8333 None 3HU2 NA Not in interface P55072 HOMO SAPIENS TRANSPORT PROTEIN X-RAY DIFFRACTION 2.85 0.258 0.29 HEXAMERIC (SOFTWARE) 20512113
Transitional endoplasmic reticulum ATPase R95G NO A 18.8701 No reference PDB No reference PDB No reference PDB AGS " PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER C10 H16 N5 O12 P3 S c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N Bound ligand NON-POLYMER 523.247 31 -1.1864 14 7 8 3 177.048646501 262.06 KD 890 130 ITC 25 8 760 6.8462 None 3HU1 NA Not in interface P55072 HOMO SAPIENS TRANSPORT PROTEIN X-RAY DIFFRACTION 2.81 0.24 0.271 HEXAMERIC (SOFTWARE) 20512113
pol protein V82A YES A 3.47629 No reference PDB No reference PDB No reference PDB AI " (2S,2'S)-N,N'-[(2S,3S,4S,5S)-1-CYCLOHEXYL- 3,4-DIHYDROXY-6-PHENYLHEXANE-2,5-DIYL]BIS[3- METHYL-2-({[METHYL(PYRIDIN-2-YLMETHYL)AMINO]CARBONYL}AMINO)BUTANAMIDE] C44 H64 N8 O6 CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H]([C@H]([C@H](CC2CCCCC2)NC(=O)[C@H](C(C)C)NC(=O)N(C)Cc3ccccn3)O)O)NC(=O)N(C)Cc4ccccn4 Bound ligand NON-POLYMER 801.029 58 4.1095 8 6 25 4 343.151107522 189.12 Ki 1.30 9 Kinetics 37 4.7 -7.70 -6.9231 None 2FLE NA Not in interface Q9J2R0 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.9 0.19899999999999998 0.251 DIMERIC (AUTHOR) 18215016
Aldose reductase C298A/W219Y YES A 3.0301299999999998 No reference PDB No reference PDB No reference PDB ALR " Alrestatin C14 H9 N O4 c1cc2cccc3c2c(c1)C(=O)N(C3=O)CC(=O)O Bound ligand NON-POLYMER 255.226 19 1.5204 3 1 2 3 107.605638678 74.68 Ki 2000 7500 Kinetic 25 7 -5500 -3.750 None 1AZ1 NA Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.8 0.177 0.23199999999999998 MONOMERIC (AUTHOR) 17083960
CHITINASE B D142N YES A 2.85348 No reference PDB No reference PDB No reference PDB AMI " ALLOSAMIZOLINE C9 H16 N2 O4 CN(C)C1=N[C@@H]2[C@H]([C@@H]([C@H]([C@@H]2O1)CO)O)O Bound ligand NON-POLYMER 216.234 15 -1.9847 6 3 2 2 87.7985282781 85.52 Ki 50 2500 Kinetic 37 10 -2450 -50 None 1OGG NA Not in interface P11797 SERRATIA MARCESCENS HYDROLASE X-RAY DIFFRACTION 1.97 0.198 0.23800000000000002 DIMERIC (AUTHOR) 14726210
CHITINASE B D142N YES A 2.85348 No reference PDB No reference PDB No reference PDB AMI " ALLOSAMIZOLINE C9 H16 N2 O4 CN(C)C1=N[C@@H]2[C@H]([C@@H]([C@H]([C@@H]2O1)CO)O)O Bound ligand NON-POLYMER 216.234 15 -1.9847 6 3 2 2 87.7985282781 85.52 Ki 3000 34000 Kinetic 37 4.2 -31000 -11.3333 None 1OGG NA Not in interface P11797 SERRATIA MARCESCENS HYDROLASE X-RAY DIFFRACTION 1.97 0.198 0.23800000000000002 DIMERIC (AUTHOR) 14726210
CHITINASE B D142N YES A 2.85348 No reference PDB No reference PDB No reference PDB AMI " ALLOSAMIZOLINE C9 H16 N2 O4 CN(C)C1=N[C@@H]2[C@H]([C@@H]([C@H]([C@@H]2O1)CO)O)O Bound ligand NON-POLYMER 216.234 15 -1.9847 6 3 2 2 87.7985282781 85.52 Ki 1400 15000 Kinetic 37 5.4 -13600 -10.7143 None 1OGG NA Not in interface P11797 SERRATIA MARCESCENS HYDROLASE X-RAY DIFFRACTION 1.97 0.198 0.23800000000000002 DIMERIC (AUTHOR) 14726210
CHITINASE B D142N YES A 2.85348 No reference PDB No reference PDB No reference PDB AMI " ALLOSAMIZOLINE C9 H16 N2 O4 CN(C)C1=N[C@@H]2[C@H]([C@@H]([C@H]([C@@H]2O1)CO)O)O Bound ligand NON-POLYMER 216.234 15 -1.9847 6 3 2 2 87.7985282781 85.52 Ki 200 12000 Kinetic 37 6.1 -11800 -60 None 1OGG NA Not in interface P11797 SERRATIA MARCESCENS HYDROLASE X-RAY DIFFRACTION 1.97 0.198 0.23800000000000002 DIMERIC (AUTHOR) 14726210
CHITINASE B D142N YES A 2.85348 No reference PDB No reference PDB No reference PDB AMI " ALLOSAMIZOLINE C9 H16 N2 O4 CN(C)C1=N[C@@H]2[C@H]([C@@H]([C@H]([C@@H]2O1)CO)O)O Bound ligand NON-POLYMER 216.234 15 -1.9847 6 3 2 2 87.7985282781 85.52 Ki 100 6400 Kinetic 37 7.2 -6300 -64 None 1OGG NA Not in interface P11797 SERRATIA MARCESCENS HYDROLASE X-RAY DIFFRACTION 1.97 0.198 0.23800000000000002 DIMERIC (AUTHOR) 14726210
CHITINASE B D142N YES A 2.85348 No reference PDB No reference PDB No reference PDB AMI " ALLOSAMIZOLINE C9 H16 N2 O4 CN(C)C1=N[C@@H]2[C@H]([C@@H]([C@H]([C@@H]2O1)CO)O)O Bound ligand NON-POLYMER 216.234 15 -1.9847 6 3 2 2 87.7985282781 85.52 Ki 40 4000 Kinetic 37 8 -3960 -100 None 1OGG NA Not in interface P11797 SERRATIA MARCESCENS HYDROLASE X-RAY DIFFRACTION 1.97 0.198 0.23800000000000002 DIMERIC (AUTHOR) 14726210
CHITINASE B D142N YES A 2.85348 No reference PDB No reference PDB No reference PDB AMI " ALLOSAMIZOLINE C9 H16 N2 O4 CN(C)C1=N[C@@H]2[C@H]([C@@H]([C@H]([C@@H]2O1)CO)O)O Bound ligand NON-POLYMER 216.234 15 -1.9847 6 3 2 2 87.7985282781 85.52 Ki 60 3700 Kinetic 37 9 -3640 -61.6667 None 1OGG NA Not in interface P11797 SERRATIA MARCESCENS HYDROLASE X-RAY DIFFRACTION 1.97 0.198 0.23800000000000002 DIMERIC (AUTHOR) 14726210
Fructose-1,6-bisphosphatase A54L NO A 25.1117 No reference PDB No reference PDB No reference PDB AMP " ADENOSINE MONOPHOSPHATE C10 H14 N5 O7 P c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N Bound ligand NON-POLYMER 347.221 23 -2.1874 10 5 4 3 128.303549759 186.07 Ki 600 3000000 Kinetic 22 7.5 -2999400 -5000 None 1YYZ NA Not in interface P00636 SUS SCROFA HYDROLASE X-RAY DIFFRACTION 1.85 0.223 0.266 TETRAMERIC (AUTHOR) 15767255
P-30 protein (Onconase) A91E NO A 11.4874 25.3% extended strand no hbonds AMP " ADENOSINE MONOPHOSPHATE C10 H14 N5 O7 P c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N Bound ligand NON-POLYMER 347.221 23 -2.1874 10 5 4 3 128.303549759 186.07 Ki 3700 1200 Kinetic 23 6 2500 3.0833 2GMK None -2.56 Not in interface P22069 RANA PIPIENS HYDROLASE X-RAY DIFFRACTION 1.65 0.165 0.217 MONOMERIC (AUTHOR) 18001769
P-30 protein (Onconase) N89K/A91E NO A 6.32808 nan nan nan AMP " ADENOSINE MONOPHOSPHATE C10 H14 N5 O7 P c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N Bound ligand NON-POLYMER 347.221 23 -2.1874 10 5 4 3 128.303549759 186.07 Ki 3700 2000 Kinetic 23 6 1700 1.850 2GMK None NA Not in interface P22069 RANA PIPIENS HYDROLASE X-RAY DIFFRACTION 1.65 0.165 0.217 MONOMERIC (AUTHOR) 18001769
P-30 protein (Onconase) N89R/A91E NO A 6.32808 nan nan nan AMP " ADENOSINE MONOPHOSPHATE C10 H14 N5 O7 P c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N Bound ligand NON-POLYMER 347.221 23 -2.1874 10 5 4 3 128.303549759 186.07 Ki 3700 2400 Kinetic 23 6 1300 1.5417 2GMK None NA Not in interface P22069 RANA PIPIENS HYDROLASE X-RAY DIFFRACTION 1.65 0.165 0.217 MONOMERIC (AUTHOR) 18001769
P-30 protein (Onconase) N89T NO A 6.32808 24.1% extended strand saturated AMP " ADENOSINE MONOPHOSPHATE C10 H14 N5 O7 P c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N Bound ligand NON-POLYMER 347.221 23 -2.1874 10 5 4 3 128.303549759 186.07 Ki 3700 3200 Kinetic 23 6 500 1.1562 2GMK None -0.471 Not in interface P22069 RANA PIPIENS HYDROLASE X-RAY DIFFRACTION 1.65 0.165 0.217 MONOMERIC (AUTHOR) 18001769
P-30 protein (Onconase) T89N/E91A NO A 6.32808 No reference PDB No reference PDB No reference PDB AMP " ADENOSINE MONOPHOSPHATE C10 H14 N5 O7 P c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N Bound ligand NON-POLYMER 347.221 23 -2.1874 10 5 4 3 128.303549759 186.07 Ki 5900 3700 Kinetic 23 6 2200 1.5946 None 2GMK NA Not in interface P22069 RANA PIPIENS HYDROLASE X-RAY DIFFRACTION 1.65 0.165 0.217 MONOMERIC (AUTHOR) 18001769
Glutamate receptor 2 L138T YES A 4.17059 No reference PDB No reference PDB No reference PDB AMQ " (S)-ALPHA-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID C7 H10 N2 O4 Cc1c(c(no1)O)C[C@@H](C(=O)O)N Bound ligand NON-POLYMER 186.165 13 -0.35698 5 3 3 1 73.9463854293 109.58 KD 25 12800 Competition NR 7.3 -12775 -512 None 1P1Q NA Not in interface P19491 RATTUS NORVEGICUS MEMBRANE PROTEIN X-RAY DIFFRACTION 2.0 0.217 0.27 DIMERIC (AUTHOR) 12730367
2-dehydropantoate 2-reductase N98A YES A 2.90848 15% bend unsaturated APX " 2'-MONOPHOSPHOADENOSINE-5'-DIPHOSPHORIBOSE C15 H29 N5 O17 P3 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)O)O)O)O)OP(=O)(O)O)[NH2+]CNC2N Bound ligand NON-POLYMER 644.335 40 -5.627 17 11 11 4 223.555583402 340.91 KD 232000 137000 ITC 26.85 4.5 95000 1.6934 1YON None -0.171 Not in interface P0A9J4 ESCHERICHIA COLI OXIDOREDUCTASE X-RAY DIFFRACTION 1.95 0.166 0.21 MONOMERIC (AUTHOR) 17242510
2-dehydropantoate 2-reductase N98A YES A 2.90848 15% bend unsaturated APX " 2'-MONOPHOSPHOADENOSINE-5'-DIPHOSPHORIBOSE C15 H29 N5 O17 P3 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)O)O)O)O)OP(=O)(O)O)[NH2+]CNC2N Bound ligand NON-POLYMER 644.335 40 -5.627 17 11 11 4 223.555583402 340.91 KD 56800 20800 ITC 26.85 7.7 36000 2.7308 1YON None -0.171 Not in interface P0A9J4 ESCHERICHIA COLI OXIDOREDUCTASE X-RAY DIFFRACTION 1.95 0.166 0.21 MONOMERIC (AUTHOR) 17242510
2-dehydropantoate 2-reductase R31A NO A 8.38137 47% bend unsaturated APX " 2'-MONOPHOSPHOADENOSINE-5'-DIPHOSPHORIBOSE C15 H29 N5 O17 P3 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)O)O)O)O)OP(=O)(O)O)[NH2+]CNC2N Bound ligand NON-POLYMER 644.335 40 -5.627 17 11 11 4 223.555583402 340.91 KD 232000 197000 ITC 26.85 4.5 35000 1.1777 1YON None -0.126 Not in interface P0A9J4 ESCHERICHIA COLI OXIDOREDUCTASE X-RAY DIFFRACTION 1.95 0.166 0.21 MONOMERIC (AUTHOR) 17242510
2-dehydropantoate 2-reductase R31A NO A 8.38137 47% bend unsaturated APX " 2'-MONOPHOSPHOADENOSINE-5'-DIPHOSPHORIBOSE C15 H29 N5 O17 P3 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)O)O)O)O)OP(=O)(O)O)[NH2+]CNC2N Bound ligand NON-POLYMER 644.335 40 -5.627 17 11 11 4 223.555583402 340.91 KD 56800 1950000 ITC 26.85 7.7 -1893200 -34.3310 1YON None -0.126 Not in interface P0A9J4 ESCHERICHIA COLI OXIDOREDUCTASE X-RAY DIFFRACTION 1.95 0.166 0.21 MONOMERIC (AUTHOR) 17242510
L-ARABINOSE-BINDING PROTEIN M108L YES A 4.66274 No reference PDB No reference PDB No reference PDB ARA / ARB " L-ARABINOSE Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure KD 96 440 Spectral Disociation 20 7.4 -344 -4.5833 None 6ABP NA Not in interface P02924 ESCHERICHIA COLI BINDING PROTEIN X-RAY DIFFRACTION 1.67 0.0 0.0 MONOMERIC (AUTHOR) 2069949
ArtJ E163Q NO A 14.9619 35.5% alpha helix no hbonds ARG " L-Arginine C6 H15 N4 O2 C(C[C@@H](C(=O)O)N)CNC(=[NH2+])N Amino Acid L-PEPTIDE LINKING 175.209 12 -3.1581 2 5 6 0 70.434712029 126.96 KD 39 150 Filtration assay NR 7.5 -111 -3.8462 2Q2A None -0.983 Not in interface D0VWX8 GEOBACILLUS STEAROTHERMOPHILUS TRANSPORT PROTEIN X-RAY DIFFRACTION 1.79 0.192 0.237 MONOMERIC (AUTHOR) 18022195
ArtJ E35K YES A 3.0126 0% residue in isolated beta-bridge no hbonds ARG " L-Arginine C6 H15 N4 O2 C(C[C@@H](C(=O)O)N)CNC(=[NH2+])N Amino Acid L-PEPTIDE LINKING 175.209 12 -3.1581 2 5 6 0 70.434712029 126.96 KD 39 11000 Filtration assay NR 7.5 -10961 -282.0513 2Q2A None -3.196 Not in interface D0VWX8 GEOBACILLUS STEAROTHERMOPHILUS TRANSPORT PROTEIN X-RAY DIFFRACTION 1.79 0.192 0.237 MONOMERIC (AUTHOR) 18022195
ArtJ G168R NO A 19.3734 57.7% loop or irregular no hbonds ARG " L-Arginine C6 H15 N4 O2 C(C[C@@H](C(=O)O)N)CNC(=[NH2+])N Amino Acid L-PEPTIDE LINKING 175.209 12 -3.1581 2 5 6 0 70.434712029 126.96 KD 39 140 Filtration assay NR 7.5 -101 -3.5897 2Q2A None -0.411 Not in interface D0VWX8 GEOBACILLUS STEAROTHERMOPHILUS TRANSPORT PROTEIN X-RAY DIFFRACTION 1.79 0.192 0.237 MONOMERIC (AUTHOR) 18022195
ArtJ G40A NO A 16.0296 96.7% h-bonded turn no hbonds ARG " L-Arginine C6 H15 N4 O2 C(C[C@@H](C(=O)O)N)CNC(=[NH2+])N Amino Acid L-PEPTIDE LINKING 175.209 12 -3.1581 2 5 6 0 70.434712029 126.96 KD 39 74 Filtration assay NR 7.5 -35 -1.8974 2Q2A None -0.192 Not in interface D0VWX8 GEOBACILLUS STEAROTHERMOPHILUS TRANSPORT PROTEIN X-RAY DIFFRACTION 1.79 0.192 0.237 MONOMERIC (AUTHOR) 18022195
ArtJ K41E NO A 13.206 82.9% extended strand unsaturated ARG " L-Arginine C6 H15 N4 O2 C(C[C@@H](C(=O)O)N)CNC(=[NH2+])N Amino Acid L-PEPTIDE LINKING 175.209 12 -3.1581 2 5 6 0 70.434712029 126.96 KD 39 95 Filtration assay NR 7.5 -56 -2.4359 2Q2A None 0.392 Not in interface D0VWX8 GEOBACILLUS STEAROTHERMOPHILUS TRANSPORT PROTEIN X-RAY DIFFRACTION 1.79 0.192 0.237 MONOMERIC (AUTHOR) 18022195
ArtJ N166C NO A 18.9249 75.1% loop or irregular no hbonds ARG " L-Arginine C6 H15 N4 O2 C(C[C@@H](C(=O)O)N)CNC(=[NH2+])N Amino Acid L-PEPTIDE LINKING 175.209 12 -3.1581 2 5 6 0 70.434712029 126.96 KD 39 140 Filtration assay NR 7.5 -101 -3.5897 2Q2A None 0.427 Not in interface D0VWX8 GEOBACILLUS STEAROTHERMOPHILUS TRANSPORT PROTEIN X-RAY DIFFRACTION 1.79 0.192 0.237 MONOMERIC (AUTHOR) 18022195
ArtJ Q132L YES A 2.89645 1.8% extended strand no hbonds ARG " L-Arginine C6 H15 N4 O2 C(C[C@@H](C(=O)O)N)CNC(=[NH2+])N Amino Acid L-PEPTIDE LINKING 175.209 12 -3.1581 2 5 6 0 70.434712029 126.96 KD 39 320 Filtration assay NR 7.5 -281 -8.2051 2Q2A None 0.535 Not in interface D0VWX8 GEOBACILLUS STEAROTHERMOPHILUS TRANSPORT PROTEIN X-RAY DIFFRACTION 1.79 0.192 0.237 MONOMERIC (AUTHOR) 18022195
Protease S80V YES A 3.8569400000000003 5.7% loop or irregular saturated ASN / DIQ / HPH / NTB / PO4 / QNC " Saquinavir Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure KD 0.660 1.10 ITC NR 5 -0.440 -1.6667 2FGU None -0.159 Not in interface P03369 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 2.0 0.17600000000000002 0.23199999999999998 DIMERIC (AUTHOR) 16809296
Protease T80N YES A 3.8569400000000003 No reference PDB No reference PDB No reference PDB ASN / DIQ / HPH / NTB / PO4 / QNC " Saquinavir Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure KD 0.50 760 ITC NR 5 -759.50 -1520 None 2FGV NA Not in interface P03369 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.5 0.171 0.19699999999999998 DIMERIC (AUTHOR) 16809296
Protease T80S YES A 3.8569400000000003 No reference PDB No reference PDB No reference PDB ASN / DIQ / HPH / NTB / PO4 / QNC " Saquinavir Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure KD 0.50 0.660 ITC NR 5 -0.160 -1.320 None 2FGU NA Not in interface P03369 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 2.0 0.17600000000000002 0.23199999999999998 DIMERIC (AUTHOR) 16809296
Acetylcholinesterase S203A YES A 4.35869 No reference PDB No reference PDB No reference PDB AT3 " ACETYLTHIOCHOLINE C7 H16 N O S CC(=O)SCC[N+](C)(C)C Bound ligand NON-POLYMER 162.273 10 0.9723 2 0 4 0 67.1833409964 17.07 KD 46000 620000 Ambenonium kinetics 22 7 -574000 -13.4783 None 2HA5 NA Not in interface P21836 MUS MUSCULUS HYDROLASE X-RAY DIFFRACTION 2.15 0.177 0.21 DIMERIC (AUTHOR) 16837465
Acetylcholinesterase S203A YES A 4.35869 No reference PDB No reference PDB No reference PDB AT3 " ACETYLTHIOCHOLINE C7 H16 N O S CC(=O)SCC[N+](C)(C)C Bound ligand NON-POLYMER 162.273 10 0.9723 2 0 4 0 67.1833409964 17.07 KD 160000 1200000 Decidium kinetics 22 7 -1040000 -7.50 None 2HA5 NA Not in interface P21836 MUS MUSCULUS HYDROLASE X-RAY DIFFRACTION 2.15 0.177 0.21 DIMERIC (AUTHOR) 16837465
NAD-DEPENDENT MALIC ENZYME R197Q YES A 3.04262 0% loop or irregular saturated ATP " ADENOSINE-5'-TRIPHOSPHATE C10 H16 N5 O13 P3 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N Bound ligand NON-POLYMER 507.181 31 -1.9534 14 7 8 3 171.218329072 279.13 Ki 200000 580000 Kinetic NR 7.4 -380000 -2.90 1GZ4 None -0.799 Not in interface P23368 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 2.2 0.209 0.245 TETRAMERIC (AUTHOR) 12121650
NAD-DEPENDENT MALIC ENZYME R197Q/R542V/R556Q YES A 2.57337 nan nan nan ATP " ADENOSINE-5'-TRIPHOSPHATE C10 H16 N5 O13 P3 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N Bound ligand NON-POLYMER 507.181 31 -1.9534 14 7 8 3 171.218329072 279.13 Ki 200000 200000 Kinetic NR 7.4 0 1 1GZ4 1GZ3 NA Not in interface P23368 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 2.2 0.209 0.245 TETRAMERIC (AUTHOR) 12121650
NAD-DEPENDENT MALIC ENZYME R542V YES A 2.71022 0% loop or irregular no hbonds ATP " ADENOSINE-5'-TRIPHOSPHATE C10 H16 N5 O13 P3 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N Bound ligand NON-POLYMER 507.181 31 -1.9534 14 7 8 3 171.218329072 279.13 Ki 200000 790000 Kinetic NR 7.4 -590000 -3.950 1GZ4 None -1.007 Not in interface P23368 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 2.2 0.209 0.245 TETRAMERIC (AUTHOR) 12121650
ATP Binding Protein-DX Y43F YES A 3.30691 7.6% extended strand no hbonds ATP " ADENOSINE-5'-TRIPHOSPHATE C10 H16 N5 O13 P3 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N Bound ligand NON-POLYMER 507.181 31 -1.9534 14 7 8 3 171.218329072 279.13 KD 250 180 Equilibrium ultrafiltration 37 NR 70 1.3889 3DGL 3DGO -1.161 Not in interface nan UNIDENTIFIED DE NOVO PROTEIN X-RAY DIFFRACTION 1.8 0.172 0.2 MONOMERIC (AUTHOR) 19522480
CARBONIC ANHYDRASE II H119D/N94H YES A 3.34796 nan nan nan AZM " 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE C4 H6 N4 O3 S2 CC(=O)Nc1nnc(s1)S(=O)(=O)N Bound ligand NON-POLYMER 222.245 13 0.2247 6 2 3 1 78.0214510221 115.04 KD 2 2400 Fluorescence 25 7.9 -2398 -1200 2H4N None NA Not in interface P00918 HOMO SAPIENS LYASE X-RAY DIFFRACTION 1.9 0.177 0.21899999999999997 MONOMERIC (AUTHOR) 9398308
CARBONIC ANHYDRASE II H119N/N94H YES A 3.34796 nan nan nan AZM " 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE C4 H6 N4 O3 S2 CC(=O)Nc1nnc(s1)S(=O)(=O)N Bound ligand NON-POLYMER 222.245 13 0.2247 6 2 3 1 78.0214510221 115.04 KD 2 28 Fluorescence 25 7.9 -26 -14 2H4N None NA Not in interface P00918 HOMO SAPIENS LYASE X-RAY DIFFRACTION 1.9 0.177 0.21899999999999997 MONOMERIC (AUTHOR) 9398308
CARBONIC ANHYDRASE II H119Q/N94H YES A 3.34796 nan nan nan AZM " 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE C4 H6 N4 O3 S2 CC(=O)Nc1nnc(s1)S(=O)(=O)N Bound ligand NON-POLYMER 222.245 13 0.2247 6 2 3 1 78.0214510221 115.04 KD 2 230 Fluorescence 25 7.9 -228 -115 2H4N None NA Not in interface P00918 HOMO SAPIENS LYASE X-RAY DIFFRACTION 1.9 0.177 0.21899999999999997 MONOMERIC (AUTHOR) 9398308
CARBONIC ANHYDRASE II H94N YES A 3.34796 No reference PDB No reference PDB No reference PDB AZM " 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE C4 H6 N4 O3 S2 CC(=O)Nc1nnc(s1)S(=O)(=O)N Bound ligand NON-POLYMER 222.245 13 0.2247 6 2 3 1 78.0214510221 115.04 KD 6 2 Fluorescence 25 7.9 4 3 None 2H4N NA Not in interface P00918 HOMO SAPIENS LYASE X-RAY DIFFRACTION 1.9 0.177 0.21899999999999997 MONOMERIC (AUTHOR) 9398308
CARBONIC ANHYDRASE II N94C YES A 3.34796 5.4% extended strand no hbonds AZM " 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE C4 H6 N4 O3 S2 CC(=O)Nc1nnc(s1)S(=O)(=O)N Bound ligand NON-POLYMER 222.245 13 0.2247 6 2 3 1 78.0214510221 115.04 KD 2 55000 Fluorescence 25 7.9 -54998 -27500 2H4N None -0.675 Not in interface P00918 HOMO SAPIENS LYASE X-RAY DIFFRACTION 1.9 0.177 0.21899999999999997 MONOMERIC (AUTHOR) 9398308
CARBONIC ANHYDRASE II N94D YES A 3.34796 5.4% extended strand no hbonds AZM " 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE C4 H6 N4 O3 S2 CC(=O)Nc1nnc(s1)S(=O)(=O)N Bound ligand NON-POLYMER 222.245 13 0.2247 6 2 3 1 78.0214510221 115.04 KD 2 207000 Fluorescence 25 7.9 -206998 -103500 2H4N None -2.032 Not in interface P00918 HOMO SAPIENS LYASE X-RAY DIFFRACTION 1.9 0.177 0.21899999999999997 MONOMERIC (AUTHOR) 9398308
CARBONIC ANHYDRASE II N94E YES A 3.34796 5.4% extended strand no hbonds AZM " 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE C4 H6 N4 O3 S2 CC(=O)Nc1nnc(s1)S(=O)(=O)N Bound ligand NON-POLYMER 222.245 13 0.2247 6 2 3 1 78.0214510221 115.04 KD 2 560000 Fluorescence 25 7.9 -559998 -280000 2H4N None -1.686 Not in interface P00918 HOMO SAPIENS LYASE X-RAY DIFFRACTION 1.9 0.177 0.21899999999999997 MONOMERIC (AUTHOR) 9398308
CARBONIC ANHYDRASE II N94Q YES A 3.34796 5.4% extended strand no hbonds AZM " 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE C4 H6 N4 O3 S2 CC(=O)Nc1nnc(s1)S(=O)(=O)N Bound ligand NON-POLYMER 222.245 13 0.2247 6 2 3 1 78.0214510221 115.04 KD 2 250 Fluorescence 25 7.9 -248 -125 2H4N None -0.678 Not in interface P00918 HOMO SAPIENS LYASE X-RAY DIFFRACTION 1.9 0.177 0.21899999999999997 MONOMERIC (AUTHOR) 9398308
Mast/stem cell growth factor receptor D816H NO A 10.3948 29.2% loop or irregular unsaturated B49 " N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro- 2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]- 2,4-dimethyl-1H-pyrrole-3-carboxamide C22 H27 F N4 O2 CCN(CC)CCNC(=O)c1c(c([nH]c1C)/C=C2/c3cc(ccc3NC2=O)F)C Bound ligand NON-POLYMER 398.474 29 2.63524 3 3 8 3 169.729666574 77.23 KD 20 22 Tryptophan fluorescence 20 NR -2 -1.10 3G0E 3G0F -0.45 Not in interface P10721 HOMO SAPIENS TRANSFERASE X-RAY DIFFRACTION 1.6 0.2 0.212 MONOMERIC (AUTHOR) 19164557
Mast/stem cell growth factor receptor D816V NO A 10.3948 29.2% loop or irregular unsaturated B49 " N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro- 2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]- 2,4-dimethyl-1H-pyrrole-3-carboxamide C22 H27 F N4 O2 CCN(CC)CCNC(=O)c1c(c([nH]c1C)/C=C2/c3cc(ccc3NC2=O)F)C Bound ligand NON-POLYMER 398.474 29 2.63524 3 3 8 3 169.729666574 77.23 KD 20 13 Tryptophan fluorescence 20 NR 7 1.5385 3G0E None 0.224 Not in interface P10721 HOMO SAPIENS TRANSFERASE X-RAY DIFFRACTION 1.6 0.2 0.212 MONOMERIC (AUTHOR) 19164557
Mast/stem cell growth factor receptor V560D NO A 21.0789 3.6% extended strand no hbonds B49 " N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro- 2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]- 2,4-dimethyl-1H-pyrrole-3-carboxamide C22 H27 F N4 O2 CCN(CC)CCNC(=O)c1c(c([nH]c1C)/C=C2/c3cc(ccc3NC2=O)F)C Bound ligand NON-POLYMER 398.474 29 2.63524 3 3 8 3 169.729666574 77.23 KD 20 4.40 Tryptophan fluorescence 20 NR 15.60 4.5455 3G0E None -3.34 Not in interface P10721 HOMO SAPIENS TRANSFERASE X-RAY DIFFRACTION 1.6 0.2 0.212 MONOMERIC (AUTHOR) 19164557
Mast/stem cell growth factor receptor V560D/T670I YES A 3.3243699999999996 nan nan nan B49 " N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro- 2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]- 2,4-dimethyl-1H-pyrrole-3-carboxamide C22 H27 F N4 O2 CCN(CC)CCNC(=O)c1c(c([nH]c1C)/C=C2/c3cc(ccc3NC2=O)F)C Bound ligand NON-POLYMER 398.474 29 2.63524 3 3 8 3 169.729666574 77.23 KD 20 14 Tryptophan fluorescence 20 NR 6 1.4286 3G0E None NA Not in interface P10721 HOMO SAPIENS TRANSFERASE X-RAY DIFFRACTION 1.6 0.2 0.212 MONOMERIC (AUTHOR) 19164557
ATP-dependent molecular chaperone HSP82 L89V/L93I/V136M YES A 3.80283 nan nan nan BC2 " Macbecin C30 H42 N2 O8 C[C@H]1C[C@@H]([C@@H]([C@H](C=C([C@@H]([C@H](C=CC=C(C(=O)NC2=CC(=O)C=C([C@@H]1OC)C2=O)C)C)OC(=O)N)/C)C)OC)OC Bound ligand non-polymer 558.663 40 3.3344 8 2 5 2 235.852917076 143.25 KD 1455 3455 ITC NR NR -2000 -2.3746 2VWC None NA Not in interface P02829 SACCHAROMYCES CEREVISIAE CHAPERONE X-RAY DIFFRACTION 2.4 0.195 0.262 MONOMERIC (AUTHOR) 21778327
ATP-dependent molecular chaperone HSP82 V136M NO A 5.0797300000000005 0% extended strand no hbonds BC2 " Macbecin C30 H42 N2 O8 C[C@H]1C[C@@H]([C@@H]([C@H](C=C([C@@H]([C@H](C=CC=C(C(=O)NC2=CC(=O)C=C([C@@H]1OC)C2=O)C)C)OC(=O)N)/C)C)OC)OC Bound ligand non-polymer 558.663 40 3.3344 8 2 5 2 235.852917076 143.25 KD 1455 2852.50 ITC NR NR -1397.50 -1.9605 2VWC None -0.643 Not in interface P02829 SACCHAROMYCES CEREVISIAE CHAPERONE X-RAY DIFFRACTION 2.4 0.195 0.262 MONOMERIC (AUTHOR) 21778327
Acetylcholinesterase S203A NO A 9.44712 No reference PDB No reference PDB No reference PDB BCH " Butyrylthiocholine C9 H20 N O S CCCC(=O)SCC[N+](C)(C)C Bound ligand NON-POLYMER 190.326 12 1.7525 2 0 6 0 79.9132252252 17.07 KD 230000 440000 Ambenonium kinetics 22 7 -210000 -1.9130 None 2HA7 NA Not in interface P21836 MUS MUSCULUS HYDROLASE X-RAY DIFFRACTION 2.66 0.2 0.24100000000000002 DIMERIC (AUTHOR) 16837465
Acetylcholinesterase S203A NO A 9.44712 No reference PDB No reference PDB No reference PDB BCH " Butyrylthiocholine C9 H20 N O S CCCC(=O)SCC[N+](C)(C)C Bound ligand NON-POLYMER 190.326 12 1.7525 2 0 6 0 79.9132252252 17.07 KD 280000 760000 Decidium kinetics 22 7 -480000 -2.7143 None 2HA7 NA Not in interface P21836 MUS MUSCULUS HYDROLASE X-RAY DIFFRACTION 2.66 0.2 0.24100000000000002 DIMERIC (AUTHOR) 16837465
trypsin P190A YES A 3.0895599999999996 0.7% loop or irregular no hbonds BEN " BENZAMIDINE C7 H8 N2 [H]/N=C(c1ccccc1)/N Bound ligand NON-POLYMER 120.152 9 0.97067 1 2 1 1 53.8215869302 49.87 Ki 16400 9900 Kinetic NR 7.6 6500 1.6566 1OSS None -2.143 Not in interface P00775 STREPTOMYCES GRISEUS HYDROLASE X-RAY DIFFRACTION 1.93 0.16699999999999998 0.212 MONOMERIC (AUTHOR) 12885239
trypsin P190S YES A 3.0895599999999996 0.7% loop or irregular no hbonds BEN " BENZAMIDINE C7 H8 N2 [H]/N=C(c1ccccc1)/N Bound ligand NON-POLYMER 120.152 9 0.97067 1 2 1 1 53.8215869302 49.87 Ki 16400 4800 Kinetic NR 7.6 11600 3.4167 1OSS None -2.527 Not in interface P00775 STREPTOMYCES GRISEUS HYDROLASE X-RAY DIFFRACTION 1.93 0.16699999999999998 0.212 MONOMERIC (AUTHOR) 12885239
trypsin P190V YES A 3.0895599999999996 0.7% loop or irregular no hbonds BEN " BENZAMIDINE C7 H8 N2 [H]/N=C(c1ccccc1)/N Bound ligand NON-POLYMER 120.152 9 0.97067 1 2 1 1 53.8215869302 49.87 Ki 16400 197000 Kinetic NR 7.6 -180600 -12.0122 1OSS None -1.229 Not in interface P00775 STREPTOMYCES GRISEUS HYDROLASE X-RAY DIFFRACTION 1.93 0.16699999999999998 0.212 MONOMERIC (AUTHOR) 12885239
trypsin T190P YES A 3.0895599999999996 No reference PDB No reference PDB No reference PDB BEN " BENZAMIDINE C7 H8 N2 [H]/N=C(c1ccccc1)/N Bound ligand NON-POLYMER 120.152 9 0.97067 1 2 1 1 53.8215869302 49.87 Ki 2700 16400 Kinetic NR 7.6 -13700 -6.0741 None 1OSS NA Not in interface P00775 STREPTOMYCES GRISEUS HYDROLASE X-RAY DIFFRACTION 1.93 0.16699999999999998 0.212 MONOMERIC (AUTHOR) 12885239
Beta-amylase T342A YES A 3.06117 No reference PDB No reference PDB No reference PDB BGC / GLC " MALTOSE Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure KD 8440000 1550000 Fluorescence 37 5.4 6890000 5.4452 None 1WDS NA Not in interface P10538 GLYCINE MAX HYDROLASE X-RAY DIFFRACTION 1.64 0.171 0.2 MONOMERIC (AUTHOR) 15794648
Esterase LipA G221I YES A 3.2439999999999998 9.6% loop or irregular no hbonds BOG " B-octylglucoside C14 H28 O6 CCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O Saccharide SACCHARIDE 292.369 20 0.1634 6 4 9 1 119.881692829 99.38 KD 76700 11900 ITC NR 7.5 64800 6.4454 3H2K None -0.625 Not in interface Q5H5J0 XANTHOMONAS ORYZAE PV. ORYZAE HYDROLASE X-RAY DIFFRACTION 2.1 0.188 0.23199999999999998 MONOMERIC (AUTHOR) 19525415
Esterase LipA G231A YES A 3.00323 0% alpha helix no hbonds BOG " B-octylglucoside C14 H28 O6 CCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O Saccharide SACCHARIDE 292.369 20 0.1634 6 4 9 1 119.881692829 99.38 KD 76700 588200 ITC NR 7.5 -511500 -7.6688 3H2K None 0.027 Not in interface Q5H5J0 XANTHOMONAS ORYZAE PV. ORYZAE HYDROLASE X-RAY DIFFRACTION 2.1 0.188 0.23199999999999998 MONOMERIC (AUTHOR) 19525415
Esterase LipA G231F YES A 3.00323 0% alpha helix no hbonds BOG " B-octylglucoside C14 H28 O6 CCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O Saccharide SACCHARIDE 292.369 20 0.1634 6 4 9 1 119.881692829 99.38 KD 76700 1960800 ITC NR 7.5 -1884100 -25.5645 3H2K None -0.545 Not in interface Q5H5J0 XANTHOMONAS ORYZAE PV. ORYZAE HYDROLASE X-RAY DIFFRACTION 2.1 0.188 0.23199999999999998 MONOMERIC (AUTHOR) 19525415
Esterase LipA G231I YES A 3.00323 0% alpha helix no hbonds BOG " B-octylglucoside C14 H28 O6 CCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O Saccharide SACCHARIDE 292.369 20 0.1634 6 4 9 1 119.881692829 99.38 KD 76700 769200 ITC NR 7.5 -692500 -10.0287 3H2K None 0.468 Not in interface Q5H5J0 XANTHOMONAS ORYZAE PV. ORYZAE HYDROLASE X-RAY DIFFRACTION 2.1 0.188 0.23199999999999998 MONOMERIC (AUTHOR) 19525415
Esterase LipA N228W YES A 3.14987 0% loop or irregular unsaturated BOG " B-octylglucoside C14 H28 O6 CCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O Saccharide SACCHARIDE 292.369 20 0.1634 6 4 9 1 119.881692829 99.38 KD 76700 113600 ITC NR 7.5 -36900 -1.4811 3H2K None -0.885 Not in interface Q5H5J0 XANTHOMONAS ORYZAE PV. ORYZAE HYDROLASE X-RAY DIFFRACTION 2.1 0.188 0.23199999999999998 MONOMERIC (AUTHOR) 19525415
Esterase LipA S176A YES A 3.7919300000000002 2.3% loop or irregular no hbonds BOG " B-octylglucoside C14 H28 O6 CCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O Saccharide SACCHARIDE 292.369 20 0.1634 6 4 9 1 119.881692829 99.38 KD 76700 83300 ITC NR 7.5 -6600 -1.0860 3H2K None -0.391 Not in interface Q5H5J0 XANTHOMONAS ORYZAE PV. ORYZAE HYDROLASE X-RAY DIFFRACTION 2.1 0.188 0.23199999999999998 MONOMERIC (AUTHOR) 19525415
PROTEIN (STREPTAVIDIN) D128A YES A 2.72128 0.8% extended strand unsaturated BTN " Biotin C10 H16 N2 O3 S C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2 Bound ligand NON-POLYMER 244.311 16 0.7968 3 3 5 2 98.3521800952 78.43 KD 0.2066 0.2066 ITC 37 7 0 1 1DF8 None -0.709 Not in interface P22629 STREPTOMYCES AVIDINII BINDING PROTEIN X-RAY DIFFRACTION 1.51 0.166 0.225 TETRAMERIC (AUTHOR) 10850797
Circular permutant of avidin N76M YES A 3.27678 No reference PDB No reference PDB No reference PDB BTN " Biotin C10 H16 N2 O3 S C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2 Bound ligand NON-POLYMER 244.311 16 0.7968 3 3 5 2 98.3521800952 78.43 KD 14 240 ITC 25 7 -226 -17.1429 None 2JGS NA Not in interface P02701 GALLUS GALLUS LIGAND-BINDING PROTEIN X-RAY DIFFRACTION 1.9 0.203 0.251 TETRAMERIC (SOFTWARE) 18381715
PROTEIN (STREPTAVIDIN) S45A YES A 4.17638 No reference PDB No reference PDB No reference PDB BTN " Biotin C10 H16 N2 O3 S C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2 Bound ligand NON-POLYMER 244.311 16 0.7968 3 3 5 2 98.3521800952 78.43 KD 0.0002 0.2066 ITC 37 7 -0.2064 -1033 None 1DF8 NA Not in interface P22629 STREPTOMYCES AVIDINII BINDING PROTEIN X-RAY DIFFRACTION 1.51 0.166 0.225 TETRAMERIC (AUTHOR) 10850797
Streptavidin S52G NO A 9.19098 42.5% bend no hbonds BTN " Biotin C10 H16 N2 O3 S C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2 Bound ligand NON-POLYMER 244.311 16 0.7968 3 3 5 2 98.3521800952 78.43 KD 100 130 SPR 25 7.4 -30 -1.30 3RY2 None -0.657 Not in interface P22629 STREPTOMYCES AVIDINII LIGAND-BINDING PROTEIN X-RAY DIFFRACTION 0.95 0.115 0.131 TETRAMERIC (AUTHOR) 21520321
Streptavidin S52G/R53D NO A 9.19098 nan nan nan BTN " Biotin C10 H16 N2 O3 S C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2 Bound ligand NON-POLYMER 244.311 16 0.7968 3 3 5 2 98.3521800952 78.43 KD 100 170 SPR 25 7.4 -70 -1.70 3RY2 None NA Not in interface P22629 STREPTOMYCES AVIDINII LIGAND-BINDING PROTEIN X-RAY DIFFRACTION 0.95 0.115 0.131 TETRAMERIC (AUTHOR) 21520321
Streptavidin S52G/R53S NO A 9.19098 nan nan nan BTN " Biotin C10 H16 N2 O3 S C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2 Bound ligand NON-POLYMER 244.311 16 0.7968 3 3 5 2 98.3521800952 78.43 KD 100 100 SPR 25 7.4 0 1 3RY2 None NA Not in interface P22629 STREPTOMYCES AVIDINII LIGAND-BINDING PROTEIN X-RAY DIFFRACTION 0.95 0.115 0.131 TETRAMERIC (AUTHOR) 21520321
Streptavidin T90S/W108V/L110T/F29L/S52G/R53S YES A 3.3134300000000003 nan nan nan BTN " Biotin C10 H16 N2 O3 S C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2 Bound ligand NON-POLYMER 244.311 16 0.7968 3 3 5 2 98.3521800952 78.43 KD 0.0006 0.140 Fluorescence Quenching 25 NR -0.1394 -233.3333 3RY2 3RDO NA Not in interface P22629 STREPTOMYCES AVIDINII LIGAND-BINDING PROTEIN X-RAY DIFFRACTION 0.95 0.115 0.131 TETRAMERIC (AUTHOR) 21520321
Streptavidin T90S/W108V/L110T/F29L/S52G/R53S YES A 3.3134300000000003 nan nan nan BTN " Biotin C10 H16 N2 O3 S C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2 Bound ligand NON-POLYMER 244.311 16 0.7968 3 3 5 2 98.3521800952 78.43 KD 0.0001 0.1395 ITC 25 NR -0.1394 -1395 3RY2 3RDO NA Not in interface P22629 STREPTOMYCES AVIDINII LIGAND-BINDING PROTEIN X-RAY DIFFRACTION 0.95 0.115 0.131 TETRAMERIC (AUTHOR) 21520321
VCA0042 L135R YES A 3.4033800000000003 10% loop or irregular no hbonds C2E " c-di-GMP C20 H24 N10 O14 P2 c1nc2c(n1[C@H]3[C@@H]([C@H]4[C@H](O3)CO[P@@](=O)(O[C@@H]5[C@@H](CO[P@@](=O)(O4)O)O[C@H]([C@@H]5O)n6cnc7c6N=C(NC7=O)N)O)O)N=C(NC2 Bound ligand NON-POLYMER 690.411 46 -4.6608 20 8 2 7 252.600159102 349.62 KD 170 55 ITC 25 8 115 3.0909 2RDE 3KYG -0.073 Not in interface A5F1K1 VIBRIO CHOLERAE UNKNOWN FUNCTION X-RAY DIFFRACTION 1.92 0.195 0.209 DIMERIC (AUTHOR) 20226196
5-methyltetrahydrofolate corrinoid/iron sulfur protein methyltransferase N199A YES A 2.8472299999999997 19.5% 310 helix no hbonds C2F " 5-METHYL-5,6,7,8-TETRAHYDROFOLIC ACID C20 H25 N7 O6 C[N@@]1[C@H](CNC2=C1C(=O)NC(=N2)N)CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O Bound ligand NON-POLYMER 459.456 33 -0.7396 9 7 10 3 187.5552501 202.77 KD 10000 26500 Equilibrium dialysis NR 6.1 -16500 -2.650 2E7F 2OGY -0.802 Not in interface Q46389 MOORELLA THERMOACETICA TRANSFERASE X-RAY DIFFRACTION 2.2 0.172 0.23 DIMERIC (AUTHOR) 17172470
5-methyltetrahydrofolate corrinoid/iron sulfur protein methyltransferase N199A YES A 2.8472299999999997 19.5% 310 helix no hbonds C2F " 5-METHYL-5,6,7,8-TETRAHYDROFOLIC ACID C20 H25 N7 O6 C[N@@]1[C@H](CNC2=C1C(=O)NC(=N2)N)CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O Bound ligand NON-POLYMER 459.456 33 -0.7396 9 7 10 3 187.5552501 202.77 KD 290 33200 ITC NR 5.1 -32910 -114.4828 2E7F 2OGY -0.802 Not in interface Q46389 MOORELLA THERMOACETICA TRANSFERASE X-RAY DIFFRACTION 2.2 0.172 0.23 DIMERIC (AUTHOR) 17172470
5-methyltetrahydrofolate corrinoid/iron sulfur protein methyltransferase N199A YES A 2.8472299999999997 19.5% 310 helix no hbonds C2F " 5-METHYL-5,6,7,8-TETRAHYDROFOLIC ACID C20 H25 N7 O6 C[N@@]1[C@H](CNC2=C1C(=O)NC(=N2)N)CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O Bound ligand NON-POLYMER 459.456 33 -0.7396 9 7 10 3 187.5552501 202.77 KD 2100 21300 Tryptophan fluorescence quenching NR 7.6 -19200 -10.1429 2E7F 2OGY -0.802 Not in interface Q46389 MOORELLA THERMOACETICA TRANSFERASE X-RAY DIFFRACTION 2.2 0.172 0.23 DIMERIC (AUTHOR) 17172470
Aldo-keto reductase family 1 member C1 F311A YES A 4.08821 0% 310 helix no hbonds C2U " DCSA C7 H4 Cl2 O3 c1c(cc(c(c1C(=O)O)O)Cl)Cl Bound ligand NON-POLYMER 207.011 12 2.3972 2 2 1 1 78.1528672921 57.53 Ki 5.90 6.60 Kinetic 25 NR -0.70 -1.1186 3C3U None -0.328 Not in interface Q04828 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.8 0.174 0.218 MONOMERIC (AUTHOR) 21414777
Aldo-keto reductase family 1 member C1 F311L YES A 4.08821 0% 310 helix no hbonds C2U " DCSA C7 H4 Cl2 O3 c1c(cc(c(c1C(=O)O)O)Cl)Cl Bound ligand NON-POLYMER 207.011 12 2.3972 2 2 1 1 78.1528672921 57.53 Ki 5.90 7 Kinetic 25 NR -1.10 -1.1864 3C3U None 0.645 Not in interface Q04828 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.8 0.174 0.218 MONOMERIC (AUTHOR) 21414777
Aldo-keto reductase family 1 member C1 H222S YES A 2.89269 1.3% loop or irregular no hbonds C2U " DCSA C7 H4 Cl2 O3 c1c(cc(c(c1C(=O)O)O)Cl)Cl Bound ligand NON-POLYMER 207.011 12 2.3972 2 2 1 1 78.1528672921 57.53 Ki 5.90 58 Kinetics 24.85 7.4 -52.10 -9.8305 3C3U None -1.325 Not in interface Q04828 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.8 0.174 0.218 MONOMERIC (AUTHOR) 18620380
Aldo-keto reductase family 1 member C1 L306A YES A 3.7984699999999996 0.7% loop or irregular no hbonds C2U " DCSA C7 H4 Cl2 O3 c1c(cc(c(c1C(=O)O)O)Cl)Cl Bound ligand NON-POLYMER 207.011 12 2.3972 2 2 1 1 78.1528672921 57.53 Ki 5.90 273 Kinetic 25 NR -267.10 -46.2712 3C3U None -2.399 Not in interface Q04828 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.8 0.174 0.218 MONOMERIC (AUTHOR) 21414777
Aldo-keto reductase family 1 member C1 L306A YES A 3.7984699999999996 0.7% loop or irregular no hbonds C2U " DCSA C7 H4 Cl2 O3 c1c(cc(c(c1C(=O)O)O)Cl)Cl Bound ligand NON-POLYMER 207.011 12 2.3972 2 2 1 1 78.1528672921 57.53 Ki 5.90 270 Kinetics 24.85 7.4 -264.10 -45.7627 3C3U None -2.399 Not in interface Q04828 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.8 0.174 0.218 MONOMERIC (AUTHOR) 21414777
Aldo-keto reductase family 1 member C1 L308A YES A 3.5933 1.7% loop or irregular no hbonds C2U " DCSA C7 H4 Cl2 O3 c1c(cc(c(c1C(=O)O)O)Cl)Cl Bound ligand NON-POLYMER 207.011 12 2.3972 2 2 1 1 78.1528672921 57.53 Ki 5.90 2790 Kinetic 25 NR -2784.10 -472.8814 3C3U None -1.08 Not in interface Q04828 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.8 0.174 0.218 MONOMERIC (AUTHOR) 21414777
Aldo-keto reductase family 1 member C1 L308A YES A 3.5933 1.7% loop or irregular no hbonds C2U " DCSA C7 H4 Cl2 O3 c1c(cc(c(c1C(=O)O)O)Cl)Cl Bound ligand NON-POLYMER 207.011 12 2.3972 2 2 1 1 78.1528672921 57.53 Ki 5.90 2800 Kinetics 24.85 7.4 -2794.10 -474.5763 3C3U None -1.08 Not in interface Q04828 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.8 0.174 0.218 MONOMERIC (AUTHOR) 21414777
Aldo-keto reductase family 1 member C1 L308V YES A 3.5933 1.7% loop or irregular no hbonds C2U " DCSA C7 H4 Cl2 O3 c1c(cc(c(c1C(=O)O)O)Cl)Cl Bound ligand NON-POLYMER 207.011 12 2.3972 2 2 1 1 78.1528672921 57.53 Ki 5.90 78 Kinetic 25 NR -72.10 -13.2203 3C3U 3GUG -0.156 Not in interface Q04828 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.8 0.174 0.218 MONOMERIC (AUTHOR) 21414777
Aldo-keto reductase family 1 member C1 L54V YES A 3.48346 11.5% 310 helix no hbonds C2U " DCSA C7 H4 Cl2 O3 c1c(cc(c(c1C(=O)O)O)Cl)Cl Bound ligand NON-POLYMER 207.011 12 2.3972 2 2 1 1 78.1528672921 57.53 Ki 5.90 85 Kinetic 25 NR -79.10 -14.4068 3C3U None -1.618 Not in interface Q04828 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.8 0.174 0.218 MONOMERIC (AUTHOR) 21414777
Aldo-keto reductase family 1 member C1 L54V YES A 3.48346 11.5% 310 helix no hbonds C2U " DCSA C7 H4 Cl2 O3 c1c(cc(c(c1C(=O)O)O)Cl)Cl Bound ligand NON-POLYMER 207.011 12 2.3972 2 2 1 1 78.1528672921 57.53 Ki 5.90 85 Kinetics 24.85 7.4 -79.10 -14.4068 3C3U None -1.618 Not in interface Q04828 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.8 0.174 0.218 MONOMERIC (AUTHOR) 21414777
Beta-lactamase TEM M182T NO A 12.7581 No reference PDB No reference PDB No reference PDB CBT " N,N-BIS(4-CHLOROBENZYL)-1H-1,2,3,4-TETRAAZOL- 5-AMINE C15 H13 Cl2 N5 c1cc(ccc1CN(Cc2ccc(cc2)Cl)c3n[nH]nn3)Cl Bound ligand NON-POLYMER 334.203 22 2.9276 4 1 5 3 137.415306953 57.7 Ki 490000 480000 Kinetic 25 NR 10000 1.0208 None 1PZO NA Not in interface P62593 ESCHERICHIA COLI HYDROLASE X-RAY DIFFRACTION 1.9 0.191 0.247 MONOMERIC (AUTHOR) 15037085
Beta-lactamase TEM T182M/G238A NO A 6.564839999999999 nan nan nan CBT " N,N-BIS(4-CHLOROBENZYL)-1H-1,2,3,4-TETRAAZOL- 5-AMINE C15 H13 Cl2 N5 c1cc(ccc1CN(Cc2ccc(cc2)Cl)c3n[nH]nn3)Cl Bound ligand NON-POLYMER 334.203 22 2.9276 4 1 5 3 137.415306953 57.7 Ki 480000 590000 Kinetic 25 NR -110000 -1.2292 1PZO None NA Not in interface P62593 ESCHERICHIA COLI HYDROLASE X-RAY DIFFRACTION 1.9 0.191 0.247 MONOMERIC (AUTHOR) 15037085
Acetylcholinesterase S203A NO A 8.740219999999999 0% loop or irregular no hbonds CHH " 4-ketoamyltrimethylammonium C8 H18 N O CC(=O)CCC[N+](C)(C)C Bound ligand NON-POLYMER 144.235 10 1.0618 1 0 4 0 63.4251730854 17.07 KD 37000 860000 Ambenonium kinetics 22 7 -823000 -23.2432 2HA0 None -0.923 Not in interface P21836 MUS MUSCULUS HYDROLASE X-RAY DIFFRACTION 2.2 0.182 0.21899999999999997 DIMERIC (AUTHOR) 16837465
Acetylcholinesterase S203A YES A 3.77777 5.2% loop or irregular no hbonds CHT " Choline C5 H14 N O C[N+](C)(C)CCO Bound ligand NON-POLYMER 104.171 7 -0.3151 1 1 2 0 44.9630583944 20.23 KD 930000 3400000 Ambenonium kinetics 22 7 -2470000 -3.6559 2HA3 None -1.101 Not in interface P21836 MUS MUSCULUS HYDROLASE X-RAY DIFFRACTION 2.25 0.175 0.19899999999999998 DIMERIC (AUTHOR) 16837465
Cholesterol 24-hydroxylase T306A YES A 4.07345 0% alpha helix no hbonds CL6 " Clotrimazole C22 H17 Cl N2 c1ccc(cc1)C(c2ccccc2)(c3ccccc3Cl)n4ccnc4 Bound ligand NON-POLYMER 344.837 25 5.3767 2 0 4 4 151.909673968 17.82 KD 4 5 Spectral Binding NR 7.2 -1 -1.250 3MDV None -0.572 Not in interface Q9Y6A2 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 2.4 0.209 0.228 MONOMERIC (AUTHOR) 20667828
Holo-[acyl-carrier-protein] synthase (ACPS) D111A YES A 4.713430000000001 94.2% extended strand unsaturated COA " Coenzyme A C21 H36 N7 O16 P3 S CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O Bound ligand NON-POLYMER 767.534 48 -1.9897 18 10 20 3 276.92407279 346.56 KD 380 850 ITC 25 8 -470 -2.2368 2JBZ 2WDY 0.095 -0.162 O86785 STREPTOMYCES COELICOLOR TRANSFERASE X-RAY DIFFRACTION 1.62 0.187 0.215 TRIMERIC (AUTHOR) 21595442
Lipoamide acyltransferase component of branched-chain alpha-keto acid dehydrogenase complex D288A YES A 2.87246 75.6% extended strand unsaturated COA " Coenzyme A C21 H36 N7 O16 P3 S CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O Bound ligand NON-POLYMER 767.534 48 -1.9897 18 10 20 3 276.92407279 346.56 KD 3000 13000 ITC 20 7.5 -10000 -4.3333 2II4 None 0.111 Not in interface P11181 BOS TAURUS TRANSFERASE X-RAY DIFFRACTION 2.59 0.17 0.22899999999999998 24-MERIC (AUTHOR) 17124494
Holo-[acyl-carrier-protein] synthase (ACPS) E57A YES A 2.8123299999999998 33.2% alpha helix saturated COA " Coenzyme A C21 H36 N7 O16 P3 S CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O Bound ligand NON-POLYMER 767.534 48 -1.9897 18 10 20 3 276.92407279 346.56 KD 380 2500 ITC 25 8 -2120 -6.5789 2JBZ None -0.854 Not in interface O86785 STREPTOMYCES COELICOLOR TRANSFERASE X-RAY DIFFRACTION 1.62 0.187 0.215 TRIMERIC (AUTHOR) 21595442
Holo-[acyl-carrier-protein] synthase (ACPS) H110A YES A 2.61553 20.7% extended strand saturated COA " Coenzyme A C21 H36 N7 O16 P3 S CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O Bound ligand NON-POLYMER 767.534 48 -1.9897 18 10 20 3 276.92407279 346.56 KD 380 450 ITC 25 8 -70 -1.1842 2JBZ 2WDS -0.393 -0.688 O86785 STREPTOMYCES COELICOLOR TRANSFERASE X-RAY DIFFRACTION 1.62 0.187 0.215 TRIMERIC (AUTHOR) 21595442
Lipoamide acyltransferase component of branched-chain alpha-keto acid dehydrogenase complex K252N NO A 11.5765 5% alpha helix unsaturated COA " Coenzyme A C21 H36 N7 O16 P3 S CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O Bound ligand NON-POLYMER 767.534 48 -1.9897 18 10 20 3 276.92407279 346.56 KD 3000 11000 ITC 20 7.5 -8000 -3.6667 2II4 None -1.768 Not in interface P11181 BOS TAURUS TRANSFERASE X-RAY DIFFRACTION 2.59 0.17 0.22899999999999998 24-MERIC (AUTHOR) 17124494
Lipoamide acyltransferase component of branched-chain alpha-keto acid dehydrogenase complex L293A YES A 3.93106 39.7% extended strand no hbonds COA " Coenzyme A C21 H36 N7 O16 P3 S CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O Bound ligand NON-POLYMER 767.534 48 -1.9897 18 10 20 3 276.92407279 346.56 KD 3000 25000 ITC 20 7.5 -22000 -8.3333 2II4 None -0.982 Not in interface P11181 BOS TAURUS TRANSFERASE X-RAY DIFFRACTION 2.59 0.17 0.22899999999999998 24-MERIC (AUTHOR) 17124494
Holo-[acyl-carrier-protein] synthase (ACPS) R15A NO A 7.765860000000001 88.8% alpha helix saturated COA " Coenzyme A C21 H36 N7 O16 P3 S CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O Bound ligand NON-POLYMER 767.534 48 -1.9897 18 10 20 3 276.92407279 346.56 KD 380 800 ITC 25 8 -420 -2.1053 2JBZ None 0.018 Not in interface O86785 STREPTOMYCES COELICOLOR TRANSFERASE X-RAY DIFFRACTION 1.62 0.187 0.215 TRIMERIC (AUTHOR) 21595442
Lipoamide acyltransferase component of branched-chain alpha-keto acid dehydrogenase complex R230G YES A 2.64653 20.1% alpha helix no hbonds COA " Coenzyme A C21 H36 N7 O16 P3 S CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O Bound ligand NON-POLYMER 767.534 48 -1.9897 18 10 20 3 276.92407279 346.56 KD 3000 29000 ITC 20 7.5 -26000 -9.6667 2II4 None -2.954 Not in interface P11181 BOS TAURUS TRANSFERASE X-RAY DIFFRACTION 2.59 0.17 0.22899999999999998 24-MERIC (AUTHOR) 17124494
Lipoamide acyltransferase component of branched-chain alpha-keto acid dehydrogenase complex R240C NO A 14.9939 58.8% h-bonded turn saturated COA " Coenzyme A C21 H36 N7 O16 P3 S CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O Bound ligand NON-POLYMER 767.534 48 -1.9897 18 10 20 3 276.92407279 346.56 KD 3000 9100 ITC 20 7.5 -6100 -3.0333 2II4 None -0.581 Not in interface P11181 BOS TAURUS TRANSFERASE X-RAY DIFFRACTION 2.59 0.17 0.22899999999999998 24-MERIC (AUTHOR) 17124494
DesT F166A YES A 3.7600599999999997 2.6% alpha helix no hbonds COA / PLM " Palmitoyl-CoA Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure KD 2060 3400 Fluorescence NR 7.5 -1340 -1.6505 3LSJ None -2.68 Not in interface Q9HUS3 PSEUDOMONAS AERUGINOSA TRANSCRIPTION X-RAY DIFFRACTION 2.3 0.223 0.276 DIMERIC (AUTHOR) 20639888
DesT F71A YES A 3.67141 8.3% alpha helix no hbonds COA / PLM " Palmitoyl-CoA Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure KD 2060 2940 Fluorescence NR 7.5 -880 -1.4272 3LSJ None -2.393 Not in interface Q9HUS3 PSEUDOMONAS AERUGINOSA TRANSCRIPTION X-RAY DIFFRACTION 2.3 0.223 0.276 DIMERIC (AUTHOR) 20639888
DesT F96A YES A 4.20845 0% alpha helix no hbonds COA / PLM " Palmitoyl-CoA Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure KD 2060 3390 Fluorescence NR 7.5 -1330 -1.6456 3LSJ None -1.627 Not in interface Q9HUS3 PSEUDOMONAS AERUGINOSA TRANSCRIPTION X-RAY DIFFRACTION 2.3 0.223 0.276 DIMERIC (AUTHOR) 20639888
DesT L169A NO A 8.128169999999999 4.1% 310 helix no hbonds COA / PLM " Palmitoyl-CoA Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure KD 2060 1510 Fluorescence NR 7.5 550 1.3642 3LSJ None -2.695 Not in interface Q9HUS3 PSEUDOMONAS AERUGINOSA TRANSCRIPTION X-RAY DIFFRACTION 2.3 0.223 0.276 DIMERIC (AUTHOR) 20639888
DesT Y115A NO A 10.0483 88.3% 310 helix no hbonds COA / PLM " Palmitoyl-CoA Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure KD 2060 2340 Fluorescence NR 7.5 -280 -1.1359 3LSJ None -2.844 Not in interface Q9HUS3 PSEUDOMONAS AERUGINOSA TRANSCRIPTION X-RAY DIFFRACTION 2.3 0.223 0.276 DIMERIC (AUTHOR) 20639888
Soluble acetylcholine receptor C190A/C191A YES A 3.49378 nan nan nan COC " COCAINE C17 H21 N O4 C[N@]1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)c3ccccc3)C(=O)OC Bound ligand NON-POLYMER 303.353 22 1.8677 5 0 5 3 129.7440724 55.84 KD 1800 2100 Radioligand Competition NR 7 -300 -1.1667 2PGZ None NA Not in interface Q8WSF8 APLYSIA CALIFORNICA CHOLINE-BINDING PROTEIN X-RAY DIFFRACTION 1.76 0.18 0.21 PENTAMERIC (AUTHOR) 17481657
Branched-chain-amino-acid aminotransferase, mitochondrial A315C NO A 36.071999999999996 3.3% h-bonded turn no hbonds COI " 2-OXO-4-METHYLPENTANOIC ACID C6 H10 O3 CC(C)CC(=O)C(=O)O Bound ligand NON-POLYMER 130.142 9 0.6862 2 1 3 0 53.6812395521 54.37 KD 6100000 1400000 Kinetic 25 8 4700000 4.3571 2HDK None -0.809 Not in interface O15382 HOMO SAPIENS TRANSFERASE X-RAY DIFFRACTION 2.4 0.182 0.237 DIMERIC (AUTHOR) 17050531
Branched-chain-amino-acid aminotransferase, mitochondrial A318C NO A 38.3478 2% extended strand no hbonds COI " 2-OXO-4-METHYLPENTANOIC ACID C6 H10 O3 CC(C)CC(=O)C(=O)O Bound ligand NON-POLYMER 130.142 9 0.6862 2 1 3 0 53.6812395521 54.37 KD 6100000 5400000 Kinetic 25 8 700000 1.1296 2HDK None -0.134 Not in interface O15382 HOMO SAPIENS TRANSFERASE X-RAY DIFFRACTION 2.4 0.182 0.237 DIMERIC (AUTHOR) 17050531
Branched-chain-amino-acid aminotransferase, mitochondrial C315A/C318A NO A 36.071999999999996 No reference PDB No reference PDB No reference PDB COI " 2-OXO-4-METHYLPENTANOIC ACID C6 H10 O3 CC(C)CC(=O)C(=O)O Bound ligand NON-POLYMER 130.142 9 0.6862 2 1 3 0 53.6812395521 54.37 KD 300000 6100000 Kinetic 25 8 -5800000 -20.3333 None 2HDK NA Not in interface O15382 HOMO SAPIENS TRANSFERASE X-RAY DIFFRACTION 2.4 0.182 0.237 DIMERIC (AUTHOR) 17050531
Dihydrofolate reductase-thymidylate synthase A16C YES A 3.7228 0.3% extended strand no hbonds CP6 " Pyrimethamine C12 H13 Cl N4 CCc1c(c(nc(n1)N)N)c2ccc(cc2)Cl Bound ligand NON-POLYMER 248.711 17 2.5238 4 2 2 2 104.640725137 77.82 Ki 0.60 0.80 Kinetic NR 7 -0.20 -1.3333 3QGT None -0.354 Not in interface P13922 PLASMODIUM FALCIPARUM OXIDOREDUCTASE X-RAY DIFFRACTION 2.3 0.222 0.26 DIMERIC (AUTHOR) 22526319
Dihydrofolate reductase-thymidylate synthase A16C/S108T YES A 3.14644 nan nan nan CP6 " Pyrimethamine C12 H13 Cl N4 CCc1c(c(nc(n1)N)N)c2ccc(cc2)Cl Bound ligand NON-POLYMER 248.711 17 2.5238 4 2 2 2 104.640725137 77.82 Ki 0.60 0.30 Kinetic NR 7 0.30 2 3QGT None NA Not in interface P13922 PLASMODIUM FALCIPARUM OXIDOREDUCTASE X-RAY DIFFRACTION 2.3 0.222 0.26 DIMERIC (AUTHOR) 22526319
Dihydrofolate reductase-thymidylate synthase A16G YES A 3.7228 0.3% extended strand no hbonds CP6 " Pyrimethamine C12 H13 Cl N4 CCc1c(c(nc(n1)N)N)c2ccc(cc2)Cl Bound ligand NON-POLYMER 248.711 17 2.5238 4 2 2 2 104.640725137 77.82 Ki 0.60 1.40 Kinetic NR 7 -0.80 -2.3333 3QGT None -1.488 Not in interface P13922 PLASMODIUM FALCIPARUM OXIDOREDUCTASE X-RAY DIFFRACTION 2.3 0.222 0.26 DIMERIC (AUTHOR) 22526319
Dihydrofolate reductase-thymidylate synthase A16G/S108T YES A 3.14644 nan nan nan CP6 " Pyrimethamine C12 H13 Cl N4 CCc1c(c(nc(n1)N)N)c2ccc(cc2)Cl Bound ligand NON-POLYMER 248.711 17 2.5238 4 2 2 2 104.640725137 77.82 Ki 0.60 0.70 Kinetic NR 7 -0.10 -1.1667 3QGT None NA Not in interface P13922 PLASMODIUM FALCIPARUM OXIDOREDUCTASE X-RAY DIFFRACTION 2.3 0.222 0.26 DIMERIC (AUTHOR) 22526319
Dihydrofolate reductase-thymidylate synthase A16S YES A 3.7228 0.3% extended strand no hbonds CP6 " Pyrimethamine C12 H13 Cl N4 CCc1c(c(nc(n1)N)N)c2ccc(cc2)Cl Bound ligand NON-POLYMER 248.711 17 2.5238 4 2 2 2 104.640725137 77.82 Ki 0.60 12 Kinetic NR 7 -11.40 -20 3QGT None -1.541 Not in interface P13922 PLASMODIUM FALCIPARUM OXIDOREDUCTASE X-RAY DIFFRACTION 2.3 0.222 0.26 DIMERIC (AUTHOR) 22526319
Dihydrofolate reductase-thymidylate synthase A16S/S108T YES A 3.14644 nan nan nan CP6 " Pyrimethamine C12 H13 Cl N4 CCc1c(c(nc(n1)N)N)c2ccc(cc2)Cl Bound ligand NON-POLYMER 248.711 17 2.5238 4 2 2 2 104.640725137 77.82 Ki 0.60 0.70 Kinetic NR 7 -0.10 -1.1667 3QGT None NA Not in interface P13922 PLASMODIUM FALCIPARUM OXIDOREDUCTASE X-RAY DIFFRACTION 2.3 0.222 0.26 DIMERIC (AUTHOR) 22526319
Dihydrofolate reductase-thymidylate synthase A16T/S108T YES A 3.14644 nan nan nan CP6 " Pyrimethamine C12 H13 Cl N4 CCc1c(c(nc(n1)N)N)c2ccc(cc2)Cl Bound ligand NON-POLYMER 248.711 17 2.5238 4 2 2 2 104.640725137 77.82 Ki 0.60 0.90 Kinetic NR 7 -0.30 -1.50 3QGT None NA Not in interface P13922 PLASMODIUM FALCIPARUM OXIDOREDUCTASE X-RAY DIFFRACTION 2.3 0.222 0.26 DIMERIC (AUTHOR) 22526319
Dihydrofolate reductase-thymidylate synthase A16V/S108T YES A 3.14644 nan nan nan CP6 " Pyrimethamine C12 H13 Cl N4 CCc1c(c(nc(n1)N)N)c2ccc(cc2)Cl Bound ligand NON-POLYMER 248.711 17 2.5238 4 2 2 2 104.640725137 77.82 Ki 0.60 0.60 Kinetic NR 7 0 1 3QGT 3UM5 NA Not in interface P13922 PLASMODIUM FALCIPARUM OXIDOREDUCTASE X-RAY DIFFRACTION 2.3 0.222 0.26 DIMERIC (AUTHOR) 22526319
Dihydrofolate reductase-thymidylate synthase C59R/S108N YES A 3.14644 nan nan nan CP6 " Pyrimethamine C12 H13 Cl N4 CCc1c(c(nc(n1)N)N)c2ccc(cc2)Cl Bound ligand NON-POLYMER 248.711 17 2.5238 4 2 2 2 104.640725137 77.82 Ki 0.20 9.80 Kinetic 25 7 -9.60 -49 3QGT 1J3J NA Not in interface P13922 PLASMODIUM FALCIPARUM OXIDOREDUCTASE X-RAY DIFFRACTION 2.3 0.222 0.26 DIMERIC (AUTHOR) 12704428
Dihydrofolate reductase-thymidylate synthase N51I/C59R/S108N/I164L YES A 2.74244 nan nan nan CP6 " Pyrimethamine C12 H13 Cl N4 CCc1c(c(nc(n1)N)N)c2ccc(cc2)Cl Bound ligand NON-POLYMER 248.711 17 2.5238 4 2 2 2 104.640725137 77.82 Ki 0.20 283 Kinetic 25 7 -282.80 -1415 3QGT None NA Not in interface P13922 PLASMODIUM FALCIPARUM OXIDOREDUCTASE X-RAY DIFFRACTION 2.3 0.222 0.26 DIMERIC (AUTHOR) 12704428
Dihydrofolate reductase-thymidylate synthase S108N YES A 3.14644 0% alpha helix no hbonds CP6 " Pyrimethamine C12 H13 Cl N4 CCc1c(c(nc(n1)N)N)c2ccc(cc2)Cl Bound ligand NON-POLYMER 248.711 17 2.5238 4 2 2 2 104.640725137 77.82 Ki 0.60 14 Kinetic NR 7 -13.40 -23.3333 3QGT None -0.538 Not in interface P13922 PLASMODIUM FALCIPARUM OXIDOREDUCTASE X-RAY DIFFRACTION 2.3 0.222 0.26 DIMERIC (AUTHOR) 22526319
Dihydrofolate reductase-thymidylate synthase S108T YES A 3.14644 0% alpha helix no hbonds CP6 " Pyrimethamine C12 H13 Cl N4 CCc1c(c(nc(n1)N)N)c2ccc(cc2)Cl Bound ligand NON-POLYMER 248.711 17 2.5238 4 2 2 2 104.640725137 77.82 Ki 0.60 0.60 Kinetic NR 7 0 1 3QGT None -0.315 Not in interface P13922 PLASMODIUM FALCIPARUM OXIDOREDUCTASE X-RAY DIFFRACTION 2.3 0.222 0.26 DIMERIC (AUTHOR) 22526319
Dihydrofolate reductase T86N YES A 3.2349 0% alpha helix no hbonds CP6 " Pyrimethamine C12 H13 Cl N4 CCc1c(c(nc(n1)N)N)c2ccc(cc2)Cl Bound ligand NON-POLYMER 248.711 17 2.5238 4 2 2 2 104.640725137 77.82 Ki 24.20 179 Kinetic NR 7 -154.80 -7.3967 3QFX None -1.037 Not in interface Q27783 TRYPANOSOMA BRUCEI RHODESIENSE OXIDOREDUCTASE X-RAY DIFFRACTION 2.2 0.187 0.235 MONOMERIC (AUTHOR) 21650210
Dihydrofolate reductase T86S YES A 3.2349 0% alpha helix no hbonds CP6 " Pyrimethamine C12 H13 Cl N4 CCc1c(c(nc(n1)N)N)c2ccc(cc2)Cl Bound ligand NON-POLYMER 248.711 17 2.5238 4 2 2 2 104.640725137 77.82 Ki 24.20 2.10 Kinetic NR 7 22.10 11.5238 3QFX None -1.418 Not in interface Q27783 TRYPANOSOMA BRUCEI RHODESIENSE OXIDOREDUCTASE X-RAY DIFFRACTION 2.2 0.187 0.235 MONOMERIC (AUTHOR) 21650210
GLUR2-FLOP LIGAND-BINDING CORE (S1S2J) Y187F YES A 4.5393300000000005 0.1% extended strand no hbonds CPW " (S)-2-AMINO-3-(1,3,5,7-PENTAHYDRO-2,4-DIOXO- CYCLOPENTA[E]PYRIMIDIN-1-YL) PROIONIC ACID C10 H13 N3 O4 C1CC2=C(C1)N(C(=O)NC2=O)C[C@@H](C(=O)O)N Bound ligand NON-POLYMER 239.228 17 -2.0447 5 3 3 2 95.8831828502 118.18 Ki 393 3330 Radioligand binding 4 7.2 -2937 -8.4733 1SYH 1SYI -1.25 -0.382 P19491 RATTUS NORVEGICUS MEMBRANE PROTEIN X-RAY DIFFRACTION 1.8 0.17600000000000002 0.19899999999999998 DIMERIC (AUTHOR) 15591246
CGL3 lectin R81A YES A 2.6673299999999998 21.4% loop or irregular no hbonds CTO " Chitotriose C24 H41 N3 O16 CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)N Saccharide D-SACCHARIDE 627.593 43 -7.1416 16 11 13 3 245.171175214 295.29 KD 351000 893000 ITC 25 NR -542000 -2.5442 2R0H None -0.361 Not in interface Q206Z5 COPRINUS CINEREUS SUGAR BINDING PROTEIN X-RAY DIFFRACTION 1.9 0.195 0.254 TETRAMERIC (AUTHOR) 18440554
SIALIDASE F370D YES A 3.27128 1.3% loop or irregular no hbonds DAN " 2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID C11 H17 N O8 CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)O)C(=O)O)O Bound ligand NON-POLYMER 291.255 20 -3.0666 7 6 6 1 113.65085836 156.55 Ki 550 4300 Kinetic 37 NR -3750 -7.8182 1WCQ None -2.984 Not in interface Q02834 MICROMONOSPORA VIRIDIFACIENS HYDROLASE X-RAY DIFFRACTION 2.1 0.175 0.23800000000000002 MONOMERIC (AUTHOR) 16206228
SIALIDASE F370E YES A 3.27128 1.3% loop or irregular no hbonds DAN " 2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID C11 H17 N O8 CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)O)C(=O)O)O Bound ligand NON-POLYMER 291.255 20 -3.0666 7 6 6 1 113.65085836 156.55 Ki 550 1600 Kinetic 37 NR -1050 -2.9091 1WCQ None -2.932 Not in interface Q02834 MICROMONOSPORA VIRIDIFACIENS HYDROLASE X-RAY DIFFRACTION 2.1 0.175 0.23800000000000002 MONOMERIC (AUTHOR) 16206228
SIALIDASE Y370F YES A 3.27128 No reference PDB No reference PDB No reference PDB DAN " 2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID C11 H17 N O8 CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)O)C(=O)O)O Bound ligand NON-POLYMER 291.255 20 -3.0666 7 6 6 1 113.65085836 156.55 Ki 140 550 Kinetic 37 NR -410 -3.9286 None 1WCQ NA Not in interface Q02834 MICROMONOSPORA VIRIDIFACIENS HYDROLASE X-RAY DIFFRACTION 2.1 0.175 0.23800000000000002 MONOMERIC (AUTHOR) 16206228
THYMIDYLATE SYNTHASE N229A YES A 3.07393 4.3% alpha helix saturated DCM " 2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE C9 H14 N3 O7 P C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O Bound ligand NON-POLYMER 307.197 20 -1.7412 8 4 4 2 112.560365174 157.13 KD 160000 360 Compeition NR 7.4 159640 444.4444 1NJE None -0.615 Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 2.3 0.213 0.0 DIMERIC (AUTHOR) 8369294
THYMIDYLATE SYNTHASE N229C YES A 3.07393 4.3% alpha helix saturated DCM " 2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE C9 H14 N3 O7 P C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O Bound ligand NON-POLYMER 307.197 20 -1.7412 8 4 4 2 112.560365174 157.13 KD 160000 490 Compeition NR 7.4 159510 326.5306 1NJE 1NJA -0.007 Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 2.3 0.213 0.0 DIMERIC (AUTHOR) 8369294
THYMIDYLATE SYNTHASE N229C YES A 3.07393 4.3% alpha helix saturated DCM " 2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE C9 H14 N3 O7 P C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O Bound ligand NON-POLYMER 307.197 20 -1.7412 8 4 4 2 112.560365174 157.13 Ki 3000000 5000 Kinetic 20 7.4 2995000 600 1NJE 1NJA -0.007 Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 2.3 0.213 0.0 DIMERIC (AUTHOR) 8369294
THYMIDYLATE SYNTHASE N229D YES A 3.07393 4.3% alpha helix saturated DCM " 2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE C9 H14 N3 O7 P C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O Bound ligand NON-POLYMER 307.197 20 -1.7412 8 4 4 2 112.560365174 157.13 KD 160000 2800 Compeition NR 7.4 157200 57.1429 1NJE 1NJC -1.75 Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 2.3 0.213 0.0 DIMERIC (AUTHOR) 8369294
THYMIDYLATE SYNTHASE N229D YES A 3.07393 4.3% alpha helix saturated DCM " 2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE C9 H14 N3 O7 P C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O Bound ligand NON-POLYMER 307.197 20 -1.7412 8 4 4 2 112.560365174 157.13 Ki 3000000 150000 Kinetic 20 7.4 2850000 20 1NJE 1NJC -1.75 Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 2.3 0.213 0.0 DIMERIC (AUTHOR) 8369294
THYMIDYLATE SYNTHASE N229E YES A 3.07393 4.3% alpha helix saturated DCM " 2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE C9 H14 N3 O7 P C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O Bound ligand NON-POLYMER 307.197 20 -1.7412 8 4 4 2 112.560365174 157.13 KD 160000 20000 Compeition NR 7.4 140000 8 1NJE None -1.422 Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 2.3 0.213 0.0 DIMERIC (AUTHOR) 8369294
THYMIDYLATE SYNTHASE N229E YES A 3.07393 4.3% alpha helix saturated DCM " 2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE C9 H14 N3 O7 P C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O Bound ligand NON-POLYMER 307.197 20 -1.7412 8 4 4 2 112.560365174 157.13 Ki 3000000 390000 Kinetic 20 7.4 2610000 7.6923 1NJE None -1.422 Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 2.3 0.213 0.0 DIMERIC (AUTHOR) 8369294
THYMIDYLATE SYNTHASE N229G YES A 3.07393 4.3% alpha helix saturated DCM " 2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE C9 H14 N3 O7 P C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O Bound ligand NON-POLYMER 307.197 20 -1.7412 8 4 4 2 112.560365174 157.13 KD 160000 550 Compeition NR 7.4 159450 290.9091 1NJE None -1.54 Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 2.3 0.213 0.0 DIMERIC (AUTHOR) 8369294
THYMIDYLATE SYNTHASE N229G YES A 3.07393 4.3% alpha helix saturated DCM " 2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE C9 H14 N3 O7 P C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O Bound ligand NON-POLYMER 307.197 20 -1.7412 8 4 4 2 112.560365174 157.13 Ki 3000000 10000 Kinetic 20 7.4 2990000 300 1NJE None -1.54 Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 2.3 0.213 0.0 DIMERIC (AUTHOR) 8369294
THYMIDYLATE SYNTHASE N229I YES A 3.07393 4.3% alpha helix saturated DCM " 2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE C9 H14 N3 O7 P C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O Bound ligand NON-POLYMER 307.197 20 -1.7412 8 4 4 2 112.560365174 157.13 Ki 3000000 100000 Kinetic 20 7.4 2900000 30 1NJE None 0.685 Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 2.3 0.213 0.0 DIMERIC (AUTHOR) 8369294
THYMIDYLATE SYNTHASE N229L YES A 3.07393 4.3% alpha helix saturated DCM " 2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE C9 H14 N3 O7 P C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O Bound ligand NON-POLYMER 307.197 20 -1.7412 8 4 4 2 112.560365174 157.13 Ki 3000000 59000 Kinetic 20 7.4 2941000 50.8475 1NJE None 0.68 Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 2.3 0.213 0.0 DIMERIC (AUTHOR) 8369294
THYMIDYLATE SYNTHASE N229M YES A 3.07393 4.3% alpha helix saturated DCM " 2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE C9 H14 N3 O7 P C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O Bound ligand NON-POLYMER 307.197 20 -1.7412 8 4 4 2 112.560365174 157.13 Ki 3000000 7800 Kinetic 20 7.4 2992200 384.6154 1NJE None 0.643 Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 2.3 0.213 0.0 DIMERIC (AUTHOR) 8369294
THYMIDYLATE SYNTHASE N229Q YES A 3.07393 4.3% alpha helix saturated DCM " 2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE C9 H14 N3 O7 P C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O Bound ligand NON-POLYMER 307.197 20 -1.7412 8 4 4 2 112.560365174 157.13 KD 160000 270000 Compeition NR 7.4 -110000 -1.6875 1NJE None -0.443 Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 2.3 0.213 0.0 DIMERIC (AUTHOR) 8369294
THYMIDYLATE SYNTHASE N229Q YES A 3.07393 4.3% alpha helix saturated DCM " 2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE C9 H14 N3 O7 P C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O Bound ligand NON-POLYMER 307.197 20 -1.7412 8 4 4 2 112.560365174 157.13 Ki 3000000 5400000 Kinetic 20 7.4 -2400000 -1.80 1NJE None -0.443 Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 2.3 0.213 0.0 DIMERIC (AUTHOR) 8369294
THYMIDYLATE SYNTHASE N229S YES A 3.07393 4.3% alpha helix saturated DCM " 2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE C9 H14 N3 O7 P C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O Bound ligand NON-POLYMER 307.197 20 -1.7412 8 4 4 2 112.560365174 157.13 KD 160000 400 Compeition NR 7.4 159600 400 1NJE None -1.162 Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 2.3 0.213 0.0 DIMERIC (AUTHOR) 8369294
THYMIDYLATE SYNTHASE N229T YES A 3.07393 4.3% alpha helix saturated DCM " 2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE C9 H14 N3 O7 P C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O Bound ligand NON-POLYMER 307.197 20 -1.7412 8 4 4 2 112.560365174 157.13 KD 160000 710 Compeition NR 7.4 159290 225.3521 1NJE None -0.603 Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 2.3 0.213 0.0 DIMERIC (AUTHOR) 8369294
THYMIDYLATE SYNTHASE N229T YES A 3.07393 4.3% alpha helix saturated DCM " 2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE C9 H14 N3 O7 P C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O Bound ligand NON-POLYMER 307.197 20 -1.7412 8 4 4 2 112.560365174 157.13 Ki 3000000 1700 Kinetic 20 7.4 2998300 1764.7059 1NJE None -0.603 Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 2.3 0.213 0.0 DIMERIC (AUTHOR) 8369294
THYMIDYLATE SYNTHASE N229V YES A 3.07393 4.3% alpha helix saturated DCM " 2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE C9 H14 N3 O7 P C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O Bound ligand NON-POLYMER 307.197 20 -1.7412 8 4 4 2 112.560365174 157.13 KD 160000 5000 Compeition NR 7.4 155000 32 1NJE None 0.297 Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 2.3 0.213 0.0 DIMERIC (AUTHOR) 8369294
THYMIDYLATE SYNTHASE N229V YES A 3.07393 4.3% alpha helix saturated DCM " 2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE C9 H14 N3 O7 P C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O Bound ligand NON-POLYMER 307.197 20 -1.7412 8 4 4 2 112.560365174 157.13 Ki 3000000 79000 Kinetic 20 7.4 2921000 37.9747 1NJE None 0.297 Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 2.3 0.213 0.0 DIMERIC (AUTHOR) 8369294
THYMIDYLATE SYNTHASE N229W YES A 3.07393 4.3% alpha helix saturated DCM " 2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE C9 H14 N3 O7 P C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O Bound ligand NON-POLYMER 307.197 20 -1.7412 8 4 4 2 112.560365174 157.13 Ki 3000000 260000 Kinetic 20 7.4 2740000 11.5385 1NJE None -0.416 Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 2.3 0.213 0.0 DIMERIC (AUTHOR) 8369294
GLUTAMATE RACEMASE D7S NO A 5.06203 5% extended strand no hbonds DGN " D-GLUTAMINE C5 H10 N2 O3 C(CC(=O)N)[C@H](C(=O)O)N Amino Acid D-PEPTIDE LINKING 146.144 10 -1.3362 3 3 4 0 57.9960788317 106.41 Km 550000 350000 Kinetics NR NR 200000 1.5714 1B74 None -1.279 -0.678 P56868 AQUIFEX PYROPHILUS ISOMERASE X-RAY DIFFRACTION 2.3 0.221 0.28600000000000003 DIMERIC (AUTHOR) 10331867
GLUTAMATE RACEMASE E147N YES A 2.54297 89.8% loop or irregular saturated DGN " D-GLUTAMINE C5 H10 N2 O3 C(CC(=O)N)[C@H](C(=O)O)N Amino Acid D-PEPTIDE LINKING 146.144 10 -1.3362 3 3 4 0 57.9960788317 106.41 Km 550000 3000000 Kinetics NR NR -2450000 -5.4545 1B74 None -0.644 Not in interface P56868 AQUIFEX PYROPHILUS ISOMERASE X-RAY DIFFRACTION 2.3 0.221 0.28600000000000003 DIMERIC (AUTHOR) 10331867
Dihydrofolate reductase N64F YES A 4.8730199999999995 37.3% 310 helix unsaturated DH1 " 2,4-DIAMINO-5-[2-METHOXY-5-(4-CARBOXYBUTYLOXY)BENZYL]PYRIMIDINE C17 H22 N4 O4 COc1ccc(cc1Cc2cnc(nc2N)N)OCCCCC(=O)O Bound ligand NON-POLYMER 346.381 25 1.8741 7 3 9 2 145.345015794 133.58 Ki 230 5.20 Kinetic 37 7.4 224.80 44.2308 3FS6 None -0.618 Not in interface P00374 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.23 0.245 0.26 MONOMERIC (AUTHOR) 19196009
Dihydrofolate reductase N64S YES A 4.8730199999999995 37.3% 310 helix unsaturated DH1 " 2,4-DIAMINO-5-[2-METHOXY-5-(4-CARBOXYBUTYLOXY)BENZYL]PYRIMIDINE C17 H22 N4 O4 COc1ccc(cc1Cc2cnc(nc2N)N)OCCCCC(=O)O Bound ligand NON-POLYMER 346.381 25 1.8741 7 3 9 2 145.345015794 133.58 Ki 230 23 Kinetic 37 7.4 207 10 3FS6 None -0.413 Not in interface P00374 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.23 0.245 0.26 MONOMERIC (AUTHOR) 19196009
Dihydrofolate reductase Q35K YES A 3.3212699999999997 39.5% alpha helix unsaturated DH1 " 2,4-DIAMINO-5-[2-METHOXY-5-(4-CARBOXYBUTYLOXY)BENZYL]PYRIMIDINE C17 H22 N4 O4 COc1ccc(cc1Cc2cnc(nc2N)N)OCCCCC(=O)O Bound ligand NON-POLYMER 346.381 25 1.8741 7 3 9 2 145.345015794 133.58 Ki 230 8.30 Kinetic 37 7.4 221.70 27.7108 3FS6 3F8Y -0.055 Not in interface P00374 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.23 0.245 0.26 MONOMERIC (AUTHOR) 19196009
Dihydrofolate reductase Q35K/N64F YES A 3.3212699999999997 nan nan nan DH1 " 2,4-DIAMINO-5-[2-METHOXY-5-(4-CARBOXYBUTYLOXY)BENZYL]PYRIMIDINE C17 H22 N4 O4 COc1ccc(cc1Cc2cnc(nc2N)N)OCCCCC(=O)O Bound ligand NON-POLYMER 346.381 25 1.8741 7 3 9 2 145.345015794 133.58 Ki 230 13 Kinetic 37 7.4 217 17.6923 3FS6 3F91 NA Not in interface P00374 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.23 0.245 0.26 MONOMERIC (AUTHOR) 19196009
Dihydrofolate reductase Q35S YES A 3.3212699999999997 39.5% alpha helix unsaturated DH1 " 2,4-DIAMINO-5-[2-METHOXY-5-(4-CARBOXYBUTYLOXY)BENZYL]PYRIMIDINE C17 H22 N4 O4 COc1ccc(cc1Cc2cnc(nc2N)N)OCCCCC(=O)O Bound ligand NON-POLYMER 346.381 25 1.8741 7 3 9 2 145.345015794 133.58 Ki 230 350 Kinetic 37 7.4 -120 -1.5217 3FS6 None -0.884 Not in interface P00374 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.23 0.245 0.26 MONOMERIC (AUTHOR) 19196009
Dihydrofolate reductase Q35S/N64S YES A 3.3212699999999997 nan nan nan DH1 " 2,4-DIAMINO-5-[2-METHOXY-5-(4-CARBOXYBUTYLOXY)BENZYL]PYRIMIDINE C17 H22 N4 O4 COc1ccc(cc1Cc2cnc(nc2N)N)OCCCCC(=O)O Bound ligand NON-POLYMER 346.381 25 1.8741 7 3 9 2 145.345015794 133.58 Ki 230 66 Kinetic 37 7.4 164 3.4848 3FS6 3F8Z NA Not in interface P00374 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.23 0.245 0.26 MONOMERIC (AUTHOR) 19196009
PROTOCATECHUATE 3,4-DIOXYGENASE Y408C YES I 3.09955 21.9% loop or irregular saturated DHB " 3,4-dihydroxybenzoate C7 H6 O4 c1cc(c(cc1C(=O)O)O)O Bound ligand NON-POLYMER 154.12 11 0.796 3 3 1 1 62.3405685905 77.76 KD 2500 57000 Optical Titration 25 NR -54500 -22.80 3PCA 1YKL -0.87 Not in interface P00437 PSEUDOMONAS PUTIDA DIOXYGENASE X-RAY DIFFRACTION 2.2 0.165 0.0 24-MERIC (AUTHOR) 16101286
PROTOCATECHUATE 3,4-DIOXYGENASE Y408H YES I 3.09955 21.9% loop or irregular saturated DHB " 3,4-dihydroxybenzoate C7 H6 O4 c1cc(c(cc1C(=O)O)O)O Bound ligand NON-POLYMER 154.12 11 0.796 3 3 1 1 62.3405685905 77.76 KD 2500 39000 Optical Titration 25 NR -36500 -15.60 3PCA 1YKP -1.305 Not in interface P00437 PSEUDOMONAS PUTIDA DIOXYGENASE X-RAY DIFFRACTION 2.2 0.165 0.0 24-MERIC (AUTHOR) 16101286
Sex Hormone-Binding Globulin H136Q NO A 8.532169999999999 63% bend saturated DHT " 5-ALPHA-DIHYDROTESTOSTERONE C19 H30 O2 C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C Bound ligand NON-POLYMER 290.44 21 3.9591 2 1 0 4 128.240640325 37.3 KD 0.90 1.20 Radioligand NR 7.5 -0.30 -1.3333 1KDK None 0.507 Not in interface P04278 HOMO SAPIENS TRANSPORT PROTEIN X-RAY DIFFRACTION 1.7 0.19399999999999998 0.245 DIMERIC (AUTHOR) 12054810
Sex Hormone-Binding Globulin K134A YES A 3.5447599999999997 8.1% loop or irregular unsaturated DHT " 5-ALPHA-DIHYDROTESTOSTERONE C19 H30 O2 C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C Bound ligand NON-POLYMER 290.44 21 3.9591 2 1 0 4 128.240640325 37.3 KD 0.90 1.60 Radioligand NR 7.5 -0.70 -1.7778 1KDK None -1.018 Not in interface P04278 HOMO SAPIENS TRANSPORT PROTEIN X-RAY DIFFRACTION 1.7 0.19399999999999998 0.245 DIMERIC (AUTHOR) 12054810
Sex Hormone-Binding Globulin L131G YES A 4.55716 1.1% loop or irregular no hbonds DHT " 5-ALPHA-DIHYDROTESTOSTERONE C19 H30 O2 C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C Bound ligand NON-POLYMER 290.44 21 3.9591 2 1 0 4 128.240640325 37.3 KD 0.90 14.60 Radioligand NR 7.5 -13.70 -16.2222 1KDK None -2.703 Not in interface P04278 HOMO SAPIENS TRANSPORT PROTEIN X-RAY DIFFRACTION 1.7 0.19399999999999998 0.245 DIMERIC (AUTHOR) 12054810
Sex Hormone-Binding Globulin P130G NO A 7.54863 71.9% loop or irregular no hbonds DHT " 5-ALPHA-DIHYDROTESTOSTERONE C19 H30 O2 C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C Bound ligand NON-POLYMER 290.44 21 3.9591 2 1 0 4 128.240640325 37.3 KD 0.90 1.30 Radioligand NR 7.5 -0.40 -1.4444 1KDK None -0.501 Not in interface P04278 HOMO SAPIENS TRANSPORT PROTEIN X-RAY DIFFRACTION 1.7 0.19399999999999998 0.245 DIMERIC (AUTHOR) 12054810
Sex Hormone-Binding Globulin P137G NO A 10.7253 47.1% loop or irregular no hbonds DHT " 5-ALPHA-DIHYDROTESTOSTERONE C19 H30 O2 C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C Bound ligand NON-POLYMER 290.44 21 3.9591 2 1 0 4 128.240640325 37.3 KD 0.90 1 Radioligand NR 7.5 -0.10 -1.1111 1KDK None -1.73 -0.493 P04278 HOMO SAPIENS TRANSPORT PROTEIN X-RAY DIFFRACTION 1.7 0.19399999999999998 0.245 DIMERIC (AUTHOR) 12054810
Androgen Receptor W741L YES A 4.11881 0.1% alpha helix saturated DHT " 5-ALPHA-DIHYDROTESTOSTERONE C19 H30 O2 C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C Bound ligand NON-POLYMER 290.44 21 3.9591 2 1 0 4 128.240640325 37.3 Ki 2 81 Radio-competition NR NR -79 -40.50 2AMA None -2.256 Not in interface P10275 HOMO SAPIENS HORMONE/GROWTH FACTOR RECEPTOR X-RAY DIFFRACTION 1.9 0.214 0.24100000000000002 MONOMERIC (AUTHOR) 15833816
Cytochrome P450 55A1 S73G YES A 3.26713 No reference PDB No reference PDB No reference PDB DND " PAAD C21 H27 N6 O15 P2 c1cc(c[n+](c1)[C@H]2[C@@H]([C@H](C(O2)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)O Bound ligand NON-POLYMER 665.418 44 -3.0654 17 8 11 5 245.408554686 312.47 KD 1400 70 Spectrophotometry NR 7.2 1330 20 None 1XQD NA Not in interface P23295 FUSARIUM OXYSPORUM OXIDOREDUCTASE X-RAY DIFFRACTION 1.8 0.20600000000000002 0.243 MONOMERIC (AUTHOR) 15313618
Cytochrome P450 55A1 S73G/S75G YES A 3.26713 No reference PDB No reference PDB No reference PDB DND " PAAD C21 H27 N6 O15 P2 c1cc(c[n+](c1)[C@H]2[C@@H]([C@H](C(O2)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)O Bound ligand NON-POLYMER 665.418 44 -3.0654 17 8 11 5 245.408554686 312.47 KD 4000 70 Spectrophotometry NR 7.2 3930 57.1429 None 1XQD NA Not in interface P23295 FUSARIUM OXYSPORUM OXIDOREDUCTASE X-RAY DIFFRACTION 1.8 0.20600000000000002 0.243 MONOMERIC (AUTHOR) 15313618
nNOS (Nitric-oxide synthase, brain) D597N YES A 4.63553 2.2% alpha helix unsaturated DP1 " L-N(OMEGA)-NITROARGININE-2,4-L-DIAMINOBUTYRIC AMIDE C10 H22 N8 O4 C(C[C@@H](C(=O)N[C@@H](CCN)C(=O)N)N)CNC(=N)N[N+](=O)[O-] Bound ligand NON-POLYMER 318.333 22 -3.42253 7 7 13 0 126.324495641 215.28 Ki 300 67000 Kinectics NR NR -66700 -223.3333 1P6H None -0.54 Not in interface P29476 RATTUS NORVEGICUS OXIDOREDUCTASE X-RAY DIFFRACTION 1.98 0.231 0.273 DIMERIC (AUTHOR) 16285725
nNOS (Nitric-oxide synthase, brain) D597N/M336V YES A 4.63553 nan nan nan DP1 " L-N(OMEGA)-NITROARGININE-2,4-L-DIAMINOBUTYRIC AMIDE C10 H22 N8 O4 C(C[C@@H](C(=O)N[C@@H](CCN)C(=O)N)N)CNC(=N)N[N+](=O)[O-] Bound ligand NON-POLYMER 318.333 22 -3.42253 7 7 13 0 126.324495641 215.28 Ki 300 63300 Kinectics NR NR -63000 -211 1P6H 1ZZU NA Not in interface P29476 RATTUS NORVEGICUS OXIDOREDUCTASE X-RAY DIFFRACTION 1.98 0.231 0.273 DIMERIC (AUTHOR) 16285725
eNOS (Nitric-oxide synthase, endothelial) N368D YES A 4.7155 3.5% alpha helix no hbonds DP1 " L-N(OMEGA)-NITROARGININE-2,4-L-DIAMINOBUTYRIC AMIDE C10 H22 N8 O4 C(C[C@@H](C(=O)N[C@@H](CCN)C(=O)N)N)CNC(=N)N[N+](=O)[O-] Bound ligand NON-POLYMER 318.333 22 -3.42253 7 7 13 0 126.324495641 215.28 Ki 107000 9500 Kinectics NR NR 97500 11.2632 1P6L None -1.989 Not in interface P29473 BOS TAURUS OXIDOREDUCTASE X-RAY DIFFRACTION 2.35 0.214 0.272 DIMERIC (AUTHOR) 16285725
eNOS (Nitric-oxide synthase, endothelial) N368D/V106M YES A 4.247240000000001 nan nan nan DP1 " L-N(OMEGA)-NITROARGININE-2,4-L-DIAMINOBUTYRIC AMIDE C10 H22 N8 O4 C(C[C@@H](C(=O)N[C@@H](CCN)C(=O)N)N)CNC(=N)N[N+](=O)[O-] Bound ligand NON-POLYMER 318.333 22 -3.42253 7 7 13 0 126.324495641 215.28 Ki 107000 1700 Kinectics NR NR 105300 62.9412 1P6L None NA Not in interface P29473 BOS TAURUS OXIDOREDUCTASE X-RAY DIFFRACTION 2.35 0.214 0.272 DIMERIC (AUTHOR) 16285725
nNOS (Nitric-oxide synthase, brain) D597N YES A 4.486280000000001 1.4% alpha helix unsaturated DP9 " L-N(OMEGA)-NITROARGININE-(4R)-AMINO-L-PROLINE AMIDE C11 H22 N8 O4 C1[C@H](CN[C@@H]1C(=O)N)NC(=O)[C@H](CCCNC(=N)N[N+](=O)[O-])N Bound ligand NON-POLYMER 330.344 23 -3.40943 7 7 11 1 131.893578089 201.29 Ki 100 20000 Kinectics NR NR -19900 -200 1P6J 1ZZQ -0.624 Not in interface P29476 RATTUS NORVEGICUS OXIDOREDUCTASE X-RAY DIFFRACTION 2.0 0.225 0.259 DIMERIC (AUTHOR) 16285725
nNOS (Nitric-oxide synthase, brain) D597N/M336V YES A 4.486280000000001 nan nan nan DP9 " L-N(OMEGA)-NITROARGININE-(4R)-AMINO-L-PROLINE AMIDE C11 H22 N8 O4 C1[C@H](CN[C@@H]1C(=O)N)NC(=O)[C@H](CCCNC(=N)N[N+](=O)[O-])N Bound ligand NON-POLYMER 330.344 23 -3.40943 7 7 11 1 131.893578089 201.29 Ki 100 42000 Kinectics NR NR -41900 -420 1P6J 1ZZR NA Not in interface P29476 RATTUS NORVEGICUS OXIDOREDUCTASE X-RAY DIFFRACTION 2.0 0.225 0.259 DIMERIC (AUTHOR) 16285725
eNOS (Nitric-oxide synthase, endothelial) N368D YES A 4.19536 1.7% h-bonded turn no hbonds DP9 " L-N(OMEGA)-NITROARGININE-(4R)-AMINO-L-PROLINE AMIDE C11 H22 N8 O4 C1[C@H](CN[C@@H]1C(=O)N)NC(=O)[C@H](CCCNC(=N)N[N+](=O)[O-])N Bound ligand NON-POLYMER 330.344 23 -3.40943 7 7 11 1 131.893578089 201.29 Ki 110000 5100 Kinectics NR NR 104900 21.5686 1P6N 1ZZS -1.748 Not in interface P29473 BOS TAURUS OXIDOREDUCTASE X-RAY DIFFRACTION 2.5 0.218 0.278 DIMERIC (AUTHOR) 16285725
eNOS (Nitric-oxide synthase, endothelial) N368D/V106M YES A 3.68505 nan nan nan DP9 " L-N(OMEGA)-NITROARGININE-(4R)-AMINO-L-PROLINE AMIDE C11 H22 N8 O4 C1[C@H](CN[C@@H]1C(=O)N)NC(=O)[C@H](CCCNC(=N)N[N+](=O)[O-])N Bound ligand NON-POLYMER 330.344 23 -3.40943 7 7 11 1 131.893578089 201.29 Ki 110000 1100 Kinectics NR NR 108900 100 1P6N 1ZZT NA Not in interface P29473 BOS TAURUS OXIDOREDUCTASE X-RAY DIFFRACTION 2.5 0.218 0.278 DIMERIC (AUTHOR) 16285725
HIV-1 Subtype B Protease D30N YES A 4.06033 38.3% bend saturated DR7 " Atazanavir C38 H52 N6 O7 CC(C)(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc2ccc(cc2)c3ccccn3)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O)NC(=O)OC Bound ligand NON-POLYMER 704.855 51 4.0597 9 5 22 3 300.025854951 171.22 Ki 0.070 0.20 Kinetic 37 4.7 -0.130 -2.8571 2AQU None -0.372 Not in interface P03366 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 2.0 0.22699999999999998 0.23800000000000002 DIMERIC (AUTHOR) 18092815
HIV-1 Subtype B Protease D30N/L90M YES A 4.06033 nan nan nan DR7 " Atazanavir C38 H52 N6 O7 CC(C)(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc2ccc(cc2)c3ccccn3)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O)NC(=O)OC Bound ligand NON-POLYMER 704.855 51 4.0597 9 5 22 3 300.025854951 171.22 Ki 0.070 0.280 Kinetic 37 4.7 -0.210 -4 2AQU None NA Not in interface P03366 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 2.0 0.22699999999999998 0.23800000000000002 DIMERIC (AUTHOR) 18092815
HIV-1 Subtype B Protease D30N/N88D YES A 4.06033 nan nan nan DR7 " Atazanavir C38 H52 N6 O7 CC(C)(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc2ccc(cc2)c3ccccn3)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O)NC(=O)OC Bound ligand NON-POLYMER 704.855 51 4.0597 9 5 22 3 300.025854951 171.22 Ki 0.070 0.090 Kinetic 37 4.7 -0.020 -1.2857 2AQU None NA Not in interface P03366 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 2.0 0.22699999999999998 0.23800000000000002 DIMERIC (AUTHOR) 18092815
HIV-1 Subtype B Protease D30N/N88D/L90M YES A 4.06033 nan nan nan DR7 " Atazanavir C38 H52 N6 O7 CC(C)(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc2ccc(cc2)c3ccccn3)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O)NC(=O)OC Bound ligand NON-POLYMER 704.855 51 4.0597 9 5 22 3 300.025854951 171.22 Ki 0.070 0.370 Kinetic 37 4.7 -0.30 -5.2857 2AQU None NA Not in interface P03366 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 2.0 0.22699999999999998 0.23800000000000002 DIMERIC (AUTHOR) 18092815
HIV-1 Subtype B Protease L90M NO A 9.20285 4.8% alpha helix no hbonds DR7 " Atazanavir C38 H52 N6 O7 CC(C)(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc2ccc(cc2)c3ccccn3)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O)NC(=O)OC Bound ligand NON-POLYMER 704.855 51 4.0597 9 5 22 3 300.025854951 171.22 Ki 0.070 0.170 Kinetic 37 4.7 -0.10 -2.4286 2AQU None -1.597 Not in interface P03366 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 2.0 0.22699999999999998 0.23800000000000002 DIMERIC (AUTHOR) 18092815
HIV-1 Subtype B Protease N88D NO A 8.14971 41.8% alpha helix no hbonds DR7 " Atazanavir C38 H52 N6 O7 CC(C)(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc2ccc(cc2)c3ccccn3)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O)NC(=O)OC Bound ligand NON-POLYMER 704.855 51 4.0597 9 5 22 3 300.025854951 171.22 Ki 0.070 0.210 Kinetic 37 4.7 -0.140 -3 2AQU None -1.982 Not in interface P03366 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 2.0 0.22699999999999998 0.23800000000000002 DIMERIC (AUTHOR) 18092815
HIV-1 Subtype B Protease N88D/L90M NO A 8.14971 nan nan nan DR7 " Atazanavir C38 H52 N6 O7 CC(C)(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc2ccc(cc2)c3ccccn3)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O)NC(=O)OC Bound ligand NON-POLYMER 704.855 51 4.0597 9 5 22 3 300.025854951 171.22 Ki 0.070 0.350 Kinetic 37 4.7 -0.280 -5 2AQU None NA Not in interface P03366 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 2.0 0.22699999999999998 0.23800000000000002 DIMERIC (AUTHOR) 18092815
Streptavidin S52G YES A 3.7259 No reference PDB No reference PDB No reference PDB DTB " Desthiobiotin C10 H18 N2 O3 C[C@H]1[C@H](NC(=O)N1)CCCCCC(=O)O Bound ligand NON-POLYMER 214.262 15 1.0914 2 3 6 1 89.2349012234 78.43 KD 1.810 0.560 ITC 25 NR 1.250 3.2321 None 3RDQ NA Not in interface P22629 STREPTOMYCES AVIDINII LIGAND-BINDING PROTEIN X-RAY DIFFRACTION 1.6 0.161 0.19 MONOMERIC (AUTHOR) 21520321
Streptavidin T90S/W108V/L110T/F29L/S52G/R53S YES A 3.7259 No reference PDB No reference PDB No reference PDB DTB " Desthiobiotin C10 H18 N2 O3 C[C@H]1[C@H](NC(=O)N1)CCCCCC(=O)O Bound ligand NON-POLYMER 214.262 15 1.0914 2 3 6 1 89.2349012234 78.43 KD 0.660 0.490 Fluorescence Quenching 25 NR 0.170 1.3469 None 3RDQ NA Not in interface P22629 STREPTOMYCES AVIDINII LIGAND-BINDING PROTEIN X-RAY DIFFRACTION 1.6 0.161 0.19 MONOMERIC (AUTHOR) 21520321
Streptavidin T90S/W108V/L110T/F29L/S52G/R53S YES A 3.7259 No reference PDB No reference PDB No reference PDB DTB " Desthiobiotin C10 H18 N2 O3 C[C@H]1[C@H](NC(=O)N1)CCCCCC(=O)O Bound ligand NON-POLYMER 214.262 15 1.0914 2 3 6 1 89.2349012234 78.43 KD 0.930 0.560 ITC 25 NR 0.370 1.6607 None 3RDQ NA Not in interface P22629 STREPTOMYCES AVIDINII LIGAND-BINDING PROTEIN X-RAY DIFFRACTION 1.6 0.161 0.19 MONOMERIC (AUTHOR) 21520321
STEROID DELTA-ISOMERASE L125A/V127A NO A 6.750560000000001 nan nan nan EQU " D-EQUILENIN C18 H18 O2 C[C@]12CCc3c4ccc(cc4ccc3[C@@H]1CCC2=O)O Bound ligand NON-POLYMER 266.334 20 3.9444 2 1 0 4 117.976698112 37.3 KD 2000 10800 Fluorescence Quenching 25 7 -8800 -5.40 1OH0 1W6Y NA Not in interface P07445 PSEUDOMONAS PUTIDA ISOMERASE X-RAY DIFFRACTION 1.1 0.21600000000000003 0.22 DIMERIC (AUTHOR) 15819891
STEROID DELTA-ISOMERASE L125F/V127F NO A 6.750560000000001 nan nan nan EQU " D-EQUILENIN C18 H18 O2 C[C@]12CCc3c4ccc(cc4ccc3[C@@H]1CCC2=O)O Bound ligand NON-POLYMER 266.334 20 3.9444 2 1 0 4 117.976698112 37.3 KD 2000 2800 Fluorescence Quenching 25 7 -800 -1.40 1OH0 1W6Y NA Not in interface P07445 PSEUDOMONAS PUTIDA ISOMERASE X-RAY DIFFRACTION 1.1 0.21600000000000003 0.22 DIMERIC (AUTHOR) 15819891
STEROID DELTA-ISOMERASE W92A NO A 7.270060000000001 66.7% loop or irregular saturated EQU " D-EQUILENIN C18 H18 O2 C[C@]12CCc3c4ccc(cc4ccc3[C@@H]1CCC2=O)O Bound ligand NON-POLYMER 266.334 20 3.9444 2 1 0 4 117.976698112 37.3 KD 2000 4400 Fluorescence Quenching 25 7 -2400 -2.20 1OH0 1W6Y -1.072 Not in interface P07445 PSEUDOMONAS PUTIDA ISOMERASE X-RAY DIFFRACTION 1.1 0.21600000000000003 0.22 DIMERIC (AUTHOR) 15819891
STEROID DELTA-ISOMERASE W92A/L125A/V127A NO A 6.750560000000001 nan nan nan EQU " D-EQUILENIN C18 H18 O2 C[C@]12CCc3c4ccc(cc4ccc3[C@@H]1CCC2=O)O Bound ligand NON-POLYMER 266.334 20 3.9444 2 1 0 4 117.976698112 37.3 KD 2000 5900 Fluorescence Quenching 25 7 -3900 -2.950 1OH0 1W6Y NA Not in interface P07445 PSEUDOMONAS PUTIDA ISOMERASE X-RAY DIFFRACTION 1.1 0.21600000000000003 0.22 DIMERIC (AUTHOR) 15819891
STEROID DELTA-ISOMERASE A39G NO A 7.1137 44.6% loop or irregular no hbonds EQU " EQUILENIN C18 H18 O2 C[C@]12CCc3c4ccc(cc4ccc3[C@@H]1CCC2=O)O Bound ligand NON-POLYMER 266.334 20 3.9444 2 1 0 4 117.976698112 37.3 KD 1400 1100 Fluorescence Quenching 25 7 300 1.2727 1OGZ None -1.093 Not in interface P00947 COMAMONAS TESTOSTERONI ISOMERASE X-RAY DIFFRACTION 2.3 0.235 0.309 DIMERIC (AUTHOR) 12852789
STEROID DELTA-ISOMERASE P39A NO A 7.1137 No reference PDB No reference PDB No reference PDB EQU " EQUILENIN C18 H18 O2 C[C@]12CCc3c4ccc(cc4ccc3[C@@H]1CCC2=O)O Bound ligand NON-POLYMER 266.334 20 3.9444 2 1 0 4 117.976698112 37.3 KD 2600 1400 Fluorescence Quenching 25 7 1200 1.8571 None 1OGZ NA Not in interface P00947 COMAMONAS TESTOSTERONI ISOMERASE X-RAY DIFFRACTION 2.3 0.235 0.309 DIMERIC (AUTHOR) 12852789
Estradiol receptor C381S/C417S/C530S NO A 10.037 nan nan nan EST " Estradiol C18 H24 O2 C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)O Bound ligand NON-POLYMER 272.382 20 3.6092 2 2 0 4 120.381682536 40.46 KD 0.260 0.920 Ligand binding 4 8 -0.660 -3.5385 1QKU 1QKT NA Not in interface P03372 HOMO SAPIENS NUCLEAR RECEPTOR X-RAY DIFFRACTION 3.2 0.21600000000000003 0.275 TETRAMERIC (SOFTWARE) 11278577
Estradiol receptor E339A/E419A/K531A NO A 7.5244100000000005 nan nan nan EST " Estradiol C18 H24 O2 C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)O Bound ligand NON-POLYMER 272.382 20 3.6092 2 2 0 4 120.381682536 40.46 KD 0.260 1.390 Ligand binding 4 8 -1.130 -5.3462 1QKU None NA Not in interface P03372 HOMO SAPIENS NUCLEAR RECEPTOR X-RAY DIFFRACTION 3.2 0.21600000000000003 0.275 TETRAMERIC (SOFTWARE) 11278577
Phenylethanolamine N-methyltransferase K57A YES A 3.64128 0.1% alpha helix no hbonds F21 " (3R)-3-(FLUOROMETHYL)-7-(THIOMORPHOLIN-4- YLSULFONYL)-1,2,3,4-TETRAHYDROISOQUINOLINE C14 H19 F N2 O2 S2 c1cc2c(cc1S(=O)(=O)N3CCSCC3)CN[C@H](C2)CF Bound ligand NON-POLYMER 330.441 21 2.3368 4 1 3 3 128.698394902 49.41 Ki 315 1.80 Kinetic 30 8 313.20 175 2G72 None -1.147 Not in interface P11086 HOMO SAPIENS TRANSFERASE X-RAY DIFFRACTION 2.0 0.226 0.262 MONOMERIC (AUTHOR) 17845018
Fructose-1,6-bisphosphatase A54L NO A 21.5935 42% h-bonded turn no hbonds F6P " FRUCTOSE-6-PHOSPHATE C6 H13 O9 P C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O)O)O)OP(=O)(O)O Saccharide SACCHARIDE 260.136 16 -3.1028 7 6 4 1 90.1002340929 156.91 Ki 1200 940 Kinetic 22 7.5 260 1.2766 1CNQ 1YXI -0.203 Not in interface P00636 SUS SCROFA HYDROLASE X-RAY DIFFRACTION 2.27 0.168 0.22699999999999998 TETRAMERIC (AUTHOR) 15767255
Phenylethanolamine N-methyltransferase K57A YES A 4.10382 No reference PDB No reference PDB No reference PDB F83 " (3R)-N-(4-CHLOROPHENYL)-3-(HYDROXYMETHYL)- 1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE C16 H17 Cl N2 O3 S c1cc(ccc1NS(=O)(=O)c2ccc3c(c2)CN[C@H](C3)CO)Cl Bound ligand NON-POLYMER 352.836 23 3.0763 4 3 4 3 139.900434868 78.43 Ki 39 1.40 Kinetic 30 8 37.60 27.8571 None 2OBF NA Not in interface P11086 HOMO SAPIENS TRANSFERASE X-RAY DIFFRACTION 2.3 0.217 0.267 MONOMERIC (AUTHOR) 17845018
L-ARABINOSE-BINDING PROTEIN M108L YES A 3.68751 No reference PDB No reference PDB No reference PDB FCA / FCB " D-FUCOSE Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure KD 3800 350 Spectral Disociation 20 7.4 3450 10.8571 None 7ABP NA Not in interface P02924 ESCHERICHIA COLI BINDING PROTEIN X-RAY DIFFRACTION 1.67 0.0 0.0 MONOMERIC (AUTHOR) 2069949
Aldose reductase C303D NO A 7.8458 1.3% 310 helix no hbonds FID " Fidarestat C12 H10 F N3 O4 c1cc2c(cc1F)[C@@]3(C[C@H](O2)C(=O)N)C(=O)NC(=O)N3 Bound ligand NON-POLYMER 279.224 20 -0.6116 4 3 1 3 111.812655496 110.52 KD 6.120 34.920 ITC 24.85 8 -28.80 -5.7059 1PWM 2PDW -1.201 Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 0.92 0.10400000000000001 0.129 MONOMERIC (AUTHOR) 18495158
Aldose reductase F121P NO A 6.32172 25.2% bend no hbonds FID " Fidarestat C12 H10 F N3 O4 c1cc2c(cc1F)[C@@]3(C[C@H](O2)C(=O)N)C(=O)NC(=O)N3 Bound ligand NON-POLYMER 279.224 20 -0.6116 4 3 1 3 111.812655496 110.52 KD 6.120 9.950 ITC 24.85 8 -3.830 -1.6258 1PWM None -1.661 Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 0.92 0.10400000000000001 0.129 MONOMERIC (AUTHOR) 18495158
Aldose reductase L300A YES A 2.9498900000000003 0.3% loop or irregular no hbonds FID " Fidarestat C12 H10 F N3 O4 c1cc2c(cc1F)[C@@]3(C[C@H](O2)C(=O)N)C(=O)NC(=O)N3 Bound ligand NON-POLYMER 279.224 20 -0.6116 4 3 1 3 111.812655496 110.52 KD 6.120 13.210 ITC 24.85 8 -7.090 -2.1585 1PWM None -2.308 Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 0.92 0.10400000000000001 0.129 MONOMERIC (AUTHOR) 18495158
Aldose reductase L300P YES A 2.9498900000000003 0.3% loop or irregular no hbonds FID " Fidarestat C12 H10 F N3 O4 c1cc2c(cc1F)[C@@]3(C[C@H](O2)C(=O)N)C(=O)NC(=O)N3 Bound ligand NON-POLYMER 279.224 20 -0.6116 4 3 1 3 111.812655496 110.52 KD 6.120 144 ITC 24.85 8 -137.880 -23.5294 1PWM None -1.841 Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 0.92 0.10400000000000001 0.129 MONOMERIC (AUTHOR) 18495158
Aldose reductase L301M YES A 4.66095 82.3% 310 helix no hbonds FID " Fidarestat C12 H10 F N3 O4 c1cc2c(cc1F)[C@@]3(C[C@H](O2)C(=O)N)C(=O)NC(=O)N3 Bound ligand NON-POLYMER 279.224 20 -0.6116 4 3 1 3 111.812655496 110.52 KD 6.120 19.810 ITC 24.85 8 -13.690 -3.2369 1PWM None -0.309 Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 0.92 0.10400000000000001 0.129 MONOMERIC (AUTHOR) 18495158
Aldose reductase S302R/C303D NO A 6.1462699999999995 nan nan nan FID " Fidarestat C12 H10 F N3 O4 c1cc2c(cc1F)[C@@]3(C[C@H](O2)C(=O)N)C(=O)NC(=O)N3 Bound ligand NON-POLYMER 279.224 20 -0.6116 4 3 1 3 111.812655496 110.52 KD 6.120 150 ITC 24.85 8 -143.880 -24.5098 1PWM 2PDY NA Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 0.92 0.10400000000000001 0.129 MONOMERIC (AUTHOR) 18495158
Aldose reductase T113Y NO A 8.390189999999999 0% loop or irregular no hbonds FID " Fidarestat C12 H10 F N3 O4 c1cc2c(cc1F)[C@@]3(C[C@H](O2)C(=O)N)C(=O)NC(=O)N3 Bound ligand NON-POLYMER 279.224 20 -0.6116 4 3 1 3 111.812655496 110.52 KD 6.120 199 ITC 24.85 8 -192.880 -32.5163 1PWM None -0.751 Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 0.92 0.10400000000000001 0.129 MONOMERIC (AUTHOR) 18495158
Aldose reductase V47I YES A 3.2124 1.4% 310 helix no hbonds FID " Fidarestat C12 H10 F N3 O4 c1cc2c(cc1F)[C@@]3(C[C@H](O2)C(=O)N)C(=O)NC(=O)N3 Bound ligand NON-POLYMER 279.224 20 -0.6116 4 3 1 3 111.812655496 110.52 KD 6.120 7.80 ITC 24.85 8 -1.680 -1.2745 1PWM 2PD9 -0.608 Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 0.92 0.10400000000000001 0.129 MONOMERIC (AUTHOR) 18495158
Cholesterol 24-hydroxylase T306A YES A 2.8375 0% alpha helix no hbonds FJZ " Thioperamide C15 H24 N4 S c1c([nH]cn1)C2CCN(CC2)C(=S)NC3CCCCC3 Bound ligand NON-POLYMER 292.443 20 2.3144 2 2 4 3 125.896330688 43.95 KD 60 10 Spectral Binding NR 7.2 50 6 3MDM None -0.406 Not in interface Q9Y6A2 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.6 0.182 0.226 MONOMERIC (AUTHOR) 20667828
FMN-binding protein E13Q NO A 8.00641 56.6% loop or irregular saturated FMN " FLAVIN MONONUCLEOTIDE C17 H21 N4 O9 P Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O Bound ligand NON-POLYMER 456.344 31 -2.08846 10 6 7 3 173.749713814 208.09 KD 0.4650 0.90 Fluorescence Quenching 25 7 -0.4350 -1.9355 1FLM 3A6R -0.791 Not in interface Q46604 DESULFOVIBRIO VULGARIS STR. MIYAZAKI ELECTRON TRANSPORT X-RAY DIFFRACTION 1.3 0.15 0.182 DIMERIC (AUTHOR) 20397678
FMN-binding protein E13T NO A 8.00641 56.6% loop or irregular saturated FMN " FLAVIN MONONUCLEOTIDE C17 H21 N4 O9 P Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O Bound ligand NON-POLYMER 456.344 31 -2.08846 10 6 7 3 173.749713814 208.09 KD 0.4650 1.390 Fluorescence Quenching 25 7 -0.9250 -2.9892 1FLM 3A6Q -0.977 Not in interface Q46604 DESULFOVIBRIO VULGARIS STR. MIYAZAKI ELECTRON TRANSPORT X-RAY DIFFRACTION 1.3 0.15 0.182 DIMERIC (AUTHOR) 20397678
FLAVODOXIN E16K/E57W YES A 4.007569999999999 nan nan nan FMN " FLAVIN MONONUCLEOTIDE C17 H21 N4 O9 P Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O Bound ligand NON-POLYMER 456.344 31 -2.08846 10 6 7 3 173.749713814 208.09 KD 4.80 1.10 Fluorescence Quenching 25 8 3.70 4.3636 2V5V None NA Not in interface P0A3E0 ANABAENA SP. ELECTRON TRANSPORT X-RAY DIFFRACTION 1.88 0.18100000000000002 0.22399999999999998 MONOMERIC (AUTHOR) 17904516
FLAVODOXIN E57K YES A 4.007569999999999 21.2% extended strand saturated FMN " FLAVIN MONONUCLEOTIDE C17 H21 N4 O9 P Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O Bound ligand NON-POLYMER 456.344 31 -2.08846 10 6 7 3 173.749713814 208.09 KD 4.80 10.10 Fluorescence Quenching 25 8 -5.30 -2.1042 2V5V None 0.207 Not in interface P0A3E0 ANABAENA SP. ELECTRON TRANSPORT X-RAY DIFFRACTION 1.88 0.18100000000000002 0.22399999999999998 MONOMERIC (AUTHOR) 17904516
FLAVODOXIN E57R YES A 4.007569999999999 21.2% extended strand saturated FMN " FLAVIN MONONUCLEOTIDE C17 H21 N4 O9 P Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O Bound ligand NON-POLYMER 456.344 31 -2.08846 10 6 7 3 173.749713814 208.09 KD 4.80 9.50 Fluorescence Quenching 25 8 -4.70 -1.9792 2V5V None 0.165 Not in interface P0A3E0 ANABAENA SP. ELECTRON TRANSPORT X-RAY DIFFRACTION 1.88 0.18100000000000002 0.22399999999999998 MONOMERIC (AUTHOR) 17904516
FLAVODOXIN G61A YES A 2.96572 No reference PDB No reference PDB No reference PDB FMN " FLAVIN MONONUCLEOTIDE C17 H21 N4 O9 P Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O Bound ligand NON-POLYMER 456.344 31 -2.08846 10 6 7 3 173.749713814 208.09 KD 0.240 0.820 Fluorescence titration 25 7 -0.580 -3.4167 None 1AKR NA Not in interface P00323 DESULFOVIBRIO VULGARIS SUBSP. VULGARIS STR. ELECTRON TRANSPORT X-RAY DIFFRACTION 1.58 0.184 0.0 MONOMERIC (AUTHOR) 9622492
FLAVODOXIN G61L YES A 3.1179200000000002 No reference PDB No reference PDB No reference PDB FMN " FLAVIN MONONUCLEOTIDE C17 H21 N4 O9 P Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O Bound ligand NON-POLYMER 456.344 31 -2.08846 10 6 7 3 173.749713814 208.09 KD 0.240 2.60 Fluorescence titration 25 7 -2.360 -10.8333 None 1AKW NA Not in interface P00323 DESULFOVIBRIO VULGARIS SUBSP. ELECTRON TRANSPORT X-RAY DIFFRACTION 1.75 0.179 0.19399999999999998 MONOMERIC (AUTHOR) 9622492
FLAVODOXIN G61N YES A 3.07871 No reference PDB No reference PDB No reference PDB FMN " FLAVIN MONONUCLEOTIDE C17 H21 N4 O9 P Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O Bound ligand NON-POLYMER 456.344 31 -2.08846 10 6 7 3 173.749713814 208.09 KD 0.240 3.20 Fluorescence titration 25 7 -2.960 -13.3333 None 1AKT NA Not in interface P00323 DESULFOVIBRIO VULGARIS SUBSP. VULGARIS STR. ELECTRON TRANSPORT X-RAY DIFFRACTION 1.8 0.183 0.0 MONOMERIC (AUTHOR) 9622492
FLAVODOXIN G61V YES A 3.0390900000000003 No reference PDB No reference PDB No reference PDB FMN " FLAVIN MONONUCLEOTIDE C17 H21 N4 O9 P Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O Bound ligand NON-POLYMER 456.344 31 -2.08846 10 6 7 3 173.749713814 208.09 KD 0.240 2.40 Fluorescence titration 25 7 -2.160 -10 None 1AZL NA Not in interface P00323 DESULFOVIBRIO VULGARIS SUBSP. ELECTRON TRANSPORT X-RAY DIFFRACTION 1.8 0.175 0.0 MONOMERIC (AUTHOR) 9622492
FLAVODOXIN I59A/I92A/E57W YES A 3.23267 nan nan nan FMN " FLAVIN MONONUCLEOTIDE C17 H21 N4 O9 P Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O Bound ligand NON-POLYMER 456.344 31 -2.08846 10 6 7 3 173.749713814 208.09 KD 4.80 3.50 Fluorescence Quenching 25 8 1.30 1.3714 2V5V None NA Not in interface P0A3E0 ANABAENA SP. ELECTRON TRANSPORT X-RAY DIFFRACTION 1.88 0.18100000000000002 0.22399999999999998 MONOMERIC (AUTHOR) 17904516
FLAVODOXIN I59E/I92E/E57W YES A 3.23267 nan nan nan FMN " FLAVIN MONONUCLEOTIDE C17 H21 N4 O9 P Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O Bound ligand NON-POLYMER 456.344 31 -2.08846 10 6 7 3 173.749713814 208.09 KD 4.80 3.80 Fluorescence Quenching 25 8 1 1.2632 2V5V None NA Not in interface P0A3E0 ANABAENA SP. ELECTRON TRANSPORT X-RAY DIFFRACTION 1.88 0.18100000000000002 0.22399999999999998 MONOMERIC (AUTHOR) 17904516
FMN-binding protein L122E YES A 3.71434 76.5% loop or irregular no hbonds FMN " FLAVIN MONONUCLEOTIDE C17 H21 N4 O9 P Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O Bound ligand NON-POLYMER 456.344 31 -2.08846 10 6 7 3 173.749713814 208.09 KD 0.4650 8.150 Fluorescence Quenching 25 7 -7.6850 -17.5269 1FLM 1WLK -0.07 Not in interface Q46604 DESULFOVIBRIO VULGARIS STR. MIYAZAKI ELECTRON TRANSPORT X-RAY DIFFRACTION 1.3 0.15 0.182 DIMERIC (AUTHOR) 17261542
FMN-binding protein L122K YES A 3.71434 76.5% loop or irregular no hbonds FMN " FLAVIN MONONUCLEOTIDE C17 H21 N4 O9 P Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O Bound ligand NON-POLYMER 456.344 31 -2.08846 10 6 7 3 173.749713814 208.09 KD 0.4650 1.120 Fluorescence Quenching 25 7 -0.6550 -2.4086 1FLM 3A20 0.091 Not in interface Q46604 DESULFOVIBRIO VULGARIS STR. MIYAZAKI ELECTRON TRANSPORT X-RAY DIFFRACTION 1.3 0.15 0.182 DIMERIC (AUTHOR) 17261542
FMN-binding protein L122Y YES A 3.71434 76.5% loop or irregular no hbonds FMN " FLAVIN MONONUCLEOTIDE C17 H21 N4 O9 P Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O Bound ligand NON-POLYMER 456.344 31 -2.08846 10 6 7 3 173.749713814 208.09 KD 0.4650 0.1530 Fluorescence Quenching 25 7 0.3120 3.0392 1FLM 1WLI -0.644 Not in interface Q46604 DESULFOVIBRIO VULGARIS STR. MIYAZAKI ELECTRON TRANSPORT X-RAY DIFFRACTION 1.3 0.15 0.182 DIMERIC (AUTHOR) 17261542
Pyridoxine-5'-phosphate oxidase R229W YES A 3.59162 No reference PDB No reference PDB No reference PDB FMN " FLAVIN MONONUCLEOTIDE C17 H21 N4 O9 P Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O Bound ligand NON-POLYMER 456.344 31 -2.08846 10 6 7 3 173.749713814 208.09 KD 13.80 672 fluorescence quenching 25 7.2 -658.20 -48.6957 None 3HY8 NA Not in interface Q9NVS9 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 2.5 0.226 0.287 DIMERIC (AUTHOR) 19759001
FLAVODOXIN T12K/E57W YES A 2.58298 nan nan nan FMN " FLAVIN MONONUCLEOTIDE C17 H21 N4 O9 P Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O Bound ligand NON-POLYMER 456.344 31 -2.08846 10 6 7 3 173.749713814 208.09 KD 4.80 9 Fluorescence Quenching 25 8 -4.20 -1.8750 2V5V None NA Not in interface P0A3E0 ANABAENA SP. ELECTRON TRANSPORT X-RAY DIFFRACTION 1.88 0.18100000000000002 0.22399999999999998 MONOMERIC (AUTHOR) 17904516
Pyridoxine-5'-phosphate oxidase W229Q YES A 3.59162 22.7% extended strand saturated FMN " FLAVIN MONONUCLEOTIDE C17 H21 N4 O9 P Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O Bound ligand NON-POLYMER 456.344 31 -2.08846 10 6 7 3 173.749713814 208.09 KD 672 36.60 fluorescence quenching 25 7.2 635.40 18.3607 3HY8 None -2.613 Not in interface Q9NVS9 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 2.5 0.226 0.287 DIMERIC (AUTHOR) 19759001
FLAVODOXIN W57A YES A 3.04033 15.8% extended strand no hbonds FMN " FLAVIN MONONUCLEOTIDE C17 H21 N4 O9 P Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O Bound ligand NON-POLYMER 456.344 31 -2.08846 10 6 7 3 173.749713814 208.09 KD 0.260 11.40 Kinetics 25 7 -11.140 -43.8462 1FLV None -2.05 Not in interface P0A3E0 NOSTOC SP. ELECTRON TRANSPORT X-RAY DIFFRACTION 2.0 0.185 0.0 MONOMERIC (AUTHOR) 12682068
FLAVODOXIN W57E YES A 4.007569999999999 No reference PDB No reference PDB No reference PDB FMN " FLAVIN MONONUCLEOTIDE C17 H21 N4 O9 P Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O Bound ligand NON-POLYMER 456.344 31 -2.08846 10 6 7 3 173.749713814 208.09 KD 1.20 4.80 Fluorescence Quenching 25 8 -3.60 -4 None 2V5V NA Not in interface P0A3E0 ANABAENA SP. ELECTRON TRANSPORT X-RAY DIFFRACTION 1.88 0.18100000000000002 0.22399999999999998 MONOMERIC (AUTHOR) 17904516
FLAVODOXIN W57F YES A 3.04033 15.8% extended strand no hbonds FMN " FLAVIN MONONUCLEOTIDE C17 H21 N4 O9 P Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O Bound ligand NON-POLYMER 456.344 31 -2.08846 10 6 7 3 173.749713814 208.09 KD 0.260 8.330 Kinetics 25 7 -8.070 -32.0385 1FLV None -1.411 Not in interface P0A3E0 NOSTOC SP. ELECTRON TRANSPORT X-RAY DIFFRACTION 2.0 0.185 0.0 MONOMERIC (AUTHOR) 12682068
FLAVODOXIN W57L YES A 3.04033 15.8% extended strand no hbonds FMN " FLAVIN MONONUCLEOTIDE C17 H21 N4 O9 P Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O Bound ligand NON-POLYMER 456.344 31 -2.08846 10 6 7 3 173.749713814 208.09 KD 0.260 6.720 Kinetics 25 7 -6.460 -25.8462 1FLV 1OBO -1.464 Not in interface P0A3E0 NOSTOC SP. ELECTRON TRANSPORT X-RAY DIFFRACTION 2.0 0.185 0.0 MONOMERIC (AUTHOR) 12682068
FLAVODOXIN W57Y YES A 3.04033 15.8% extended strand no hbonds FMN " FLAVIN MONONUCLEOTIDE C17 H21 N4 O9 P Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O Bound ligand NON-POLYMER 456.344 31 -2.08846 10 6 7 3 173.749713814 208.09 KD 0.260 3.360 Kinetics 25 7 -3.10 -12.9231 1FLV None -1.509 Not in interface P0A3E0 NOSTOC SP. ELECTRON TRANSPORT X-RAY DIFFRACTION 2.0 0.185 0.0 MONOMERIC (AUTHOR) 12682068
FLAVODOXIN Y94A YES A 3.35454 28.1% h-bonded turn no hbonds FMN " FLAVIN MONONUCLEOTIDE C17 H21 N4 O9 P Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O Bound ligand NON-POLYMER 456.344 31 -2.08846 10 6 7 3 173.749713814 208.09 KD 0.260 209 Kinetics 25 7 -208.740 -803.8462 1FLV None -1.687 Not in interface P0A3E0 NOSTOC SP. ELECTRON TRANSPORT X-RAY DIFFRACTION 2.0 0.185 0.0 MONOMERIC (AUTHOR) 12682068
FLAVODOXIN Y94F YES A 3.35454 28.1% h-bonded turn no hbonds FMN " FLAVIN MONONUCLEOTIDE C17 H21 N4 O9 P Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O Bound ligand NON-POLYMER 456.344 31 -2.08846 10 6 7 3 173.749713814 208.09 KD 0.260 1.040 Kinetics 25 7 -0.780 -4 1FLV 1OBV -0.784 Not in interface P0A3E0 NOSTOC SP. ELECTRON TRANSPORT X-RAY DIFFRACTION 2.0 0.185 0.0 MONOMERIC (AUTHOR) 12682068
FLAVODOXIN Y94W YES A 3.35454 28.1% h-bonded turn no hbonds FMN " FLAVIN MONONUCLEOTIDE C17 H21 N4 O9 P Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O Bound ligand NON-POLYMER 456.344 31 -2.08846 10 6 7 3 173.749713814 208.09 KD 0.260 3.350 Kinetics 25 7 -3.090 -12.8846 1FLV None -0.748 Not in interface P0A3E0 NOSTOC SP. ELECTRON TRANSPORT X-RAY DIFFRACTION 2.0 0.185 0.0 MONOMERIC (AUTHOR) 12682068
FLAVODOXIN A95N YES A 2.86327 26.4% loop or irregular no hbonds FMN " HYDROQUINONE FLAVODOXIN C17 H21 N4 O9 P Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O Bound ligand NON-POLYMER 456.344 31 -2.08846 10 6 7 3 173.749713814 208.09 KD 746 150 Fluorescence Quenching 25 7 596 4.9733 1AKU None -0.208 Not in interface P00323 DESULFOVIBRIO VULGARIS SUBSP. ELECTRON TRANSPORT X-RAY DIFFRACTION 1.9 0.212 0.27 MONOMERIC (AUTHOR) 12206666
FLAVODOXIN D95A YES A 2.86327 No reference PDB No reference PDB No reference PDB FMN " HYDROQUINONE FLAVODOXIN C17 H21 N4 O9 P Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O Bound ligand NON-POLYMER 456.344 31 -2.08846 10 6 7 3 173.749713814 208.09 KD 173 746 Fluorescence Quenching 25 7 -573 -4.3121 None 1AKU NA Not in interface P00323 DESULFOVIBRIO VULGARIS SUBSP. ELECTRON TRANSPORT X-RAY DIFFRACTION 1.9 0.212 0.27 MONOMERIC (AUTHOR) 12206666
FLAVODOXIN D95E YES A 3.01867 No reference PDB No reference PDB No reference PDB FMN " HYDROQUINONE FLAVODOXIN C17 H21 N4 O9 P Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O Bound ligand NON-POLYMER 456.344 31 -2.08846 10 6 7 3 173.749713814 208.09 KD 173 505 Fluorescence Quenching 25 7 -332 -2.9191 None 1C7E NA Not in interface P00323 DESULFOVIBRIO VULGARIS ELECTRON TRANSPORT X-RAY DIFFRACTION 2.25 0.22699999999999998 0.297 MONOMERIC (AUTHOR) 12206666
FLAVODOXIN A95N YES A 3.02945 31.6% loop or irregular no hbonds FMN " OXIDIZED FLAVODOXIN C17 H21 N4 O9 P Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O Bound ligand NON-POLYMER 456.344 31 -2.08846 10 6 7 3 173.749713814 208.09 KD 0.790 1.10 Fluorescence Quenching 25 7 -0.310 -1.3924 1AKQ None -0.156 Not in interface P00323 DESULFOVIBRIO VULGARIS SUBSP. ELECTRON TRANSPORT X-RAY DIFFRACTION 1.9 0.19 0.24 MONOMERIC (AUTHOR) 12206666
FLAVODOXIN D95A YES A 3.02945 No reference PDB No reference PDB No reference PDB FMN " OXIDIZED FLAVODOXIN C17 H21 N4 O9 P Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O Bound ligand NON-POLYMER 456.344 31 -2.08846 10 6 7 3 173.749713814 208.09 KD 0.240 0.790 Fluorescence Quenching 25 7 -0.550 -3.2917 None 1AKQ NA Not in interface P00323 DESULFOVIBRIO VULGARIS SUBSP. ELECTRON TRANSPORT X-RAY DIFFRACTION 1.9 0.19 0.24 MONOMERIC (AUTHOR) 12206666
FLAVODOXIN D95E YES A 2.98184 No reference PDB No reference PDB No reference PDB FMN " OXIDIZED FLAVODOXIN C17 H21 N4 O9 P Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O Bound ligand NON-POLYMER 456.344 31 -2.08846 10 6 7 3 173.749713814 208.09 KD 0.240 0.30 Fluorescence Quenching 25 7 -0.060 -1.250 None 1C7F NA Not in interface P00323 DESULFOVIBRIO VULGARIS ELECTRON TRANSPORT X-RAY DIFFRACTION 2.0 0.183 0.24 MONOMERIC (AUTHOR) 12206666
FLAVODOXIN A95E YES A 2.70483 29% loop or irregular no hbonds FMN " SEMIQUINONE FLAVODOXIN C17 H21 N4 O9 P Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O Bound ligand NON-POLYMER 456.344 31 -2.08846 10 6 7 3 173.749713814 208.09 KD 0.0026 0.0007 Fluorescence Quenching 25 7 0.0019 3.9394 1AKV None 0.068 Not in interface P00323 DESULFOVIBRIO VULGARIS SUBSP. ELECTRON TRANSPORT X-RAY DIFFRACTION 2.0 0.21 0.25 MONOMERIC (AUTHOR) 12206666
FLAVODOXIN A95N YES A 2.70483 29% loop or irregular no hbonds FMN " SEMIQUINONE FLAVODOXIN C17 H21 N4 O9 P Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O Bound ligand NON-POLYMER 456.344 31 -2.08846 10 6 7 3 173.749713814 208.09 KD 0.0026 0.0016 Fluorescence Quenching 25 7 0.0010 1.6250 1AKV None -0.177 Not in interface P00323 DESULFOVIBRIO VULGARIS SUBSP. ELECTRON TRANSPORT X-RAY DIFFRACTION 2.0 0.21 0.25 MONOMERIC (AUTHOR) 12206666
FLAVODOXIN D95A YES A 2.70483 No reference PDB No reference PDB No reference PDB FMN " SEMIQUINONE FLAVODOXIN C17 H21 N4 O9 P Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O Bound ligand NON-POLYMER 456.344 31 -2.08846 10 6 7 3 173.749713814 208.09 KD 0.0003 0.0026 Fluorescence Quenching 25 7 -0.0023 -8.6667 None 1AKV NA Not in interface P00323 DESULFOVIBRIO VULGARIS SUBSP. ELECTRON TRANSPORT X-RAY DIFFRACTION 2.0 0.21 0.25 MONOMERIC (AUTHOR) 12206666
Phenylethanolamine N-methyltransferase K57A YES A 2.7804 0.1% alpha helix unsaturated FTS " (3R)-3-(FLUOROMETHYL)-N-(3,3,3-TRIFLUOROPROPYL)- 1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE C13 H16 F4 N2 O2 S c1cc2c(cc1S(=O)(=O)NCCC(F)(F)F)CN[C@H](C2)CF Bound ligand NON-POLYMER 340.337 22 2.83 3 2 6 2 125.502808638 58.2 Ki 35 17 Kinetic 30 8 18 2.0588 2G71 None -1.211 Not in interface P11086 HOMO SAPIENS TRANSFERASE X-RAY DIFFRACTION 2.2 0.213 0.251 MONOMERIC (AUTHOR) 17845018
Neuraminidase H274Y NO A 5.12186 No reference PDB No reference PDB No reference PDB G39 " Oseltamivir C14 H24 N2 O4 CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O Bound ligand NON-POLYMER 284.351 20 0.8069 4 3 7 1 118.908640392 101.65 Ki 0.320 84.80 Kinetic NR NR -84.480 -265 None 3CL0 NA Not in interface Q6DPL2 INFLUENZA A VIRUS HYDROLASE X-RAY DIFFRACTION 2.2 0.193 0.24 TETRAMERIC (AUTHOR) 18480754
Neuraminidase H275Y NO A 5.9976 0% loop or irregular no hbonds G39 " Oseltamivir C14 H24 N2 O4 CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O Bound ligand NON-POLYMER 284.351 20 0.8069 4 3 7 1 118.908640392 101.65 Ki 11.10 1750 Kinetic 37 6.4 -1738.90 -157.6577 4B7J None -0.447 Not in interface C7FH46 INFLUENZA A VIRUS HYDROLASE X-RAY DIFFRACTION 2.42 0.1892 0.2334 TETRAMERIC (SOFTWARE) 23028314
Neuraminidase H275Y/R223I YES A 3.4656 nan nan nan G39 " Oseltamivir C14 H24 N2 O4 CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O Bound ligand NON-POLYMER 284.351 20 0.8069 4 3 7 1 118.908640392 101.65 Ki 11.10 145 Kinetic 37 6.4 -133.90 -13.0631 4B7J None NA Not in interface C7FH46 INFLUENZA A VIRUS HYDROLASE X-RAY DIFFRACTION 2.42 0.1892 0.2334 TETRAMERIC (SOFTWARE) 23028314
Neuraminidase I223R YES A 3.4656 No reference PDB No reference PDB No reference PDB G39 " Oseltamivir C14 H24 N2 O4 CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O Bound ligand NON-POLYMER 284.351 20 0.8069 4 3 7 1 118.908640392 101.65 Ki 0.230 11.10 Kinetic 37 6.4 -10.870 -48.2609 None 4B7J NA Not in interface C7FH46 INFLUENZA A VIRUS HYDROLASE X-RAY DIFFRACTION 2.42 0.1892 0.2334 TETRAMERIC (SOFTWARE) 23028314
Neuraminidase N294S YES A 3.92299 No reference PDB No reference PDB No reference PDB G39 " Oseltamivir C14 H24 N2 O4 CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O Bound ligand NON-POLYMER 284.351 20 0.8069 4 3 7 1 118.908640392 101.65 Ki 0.320 25.920 Kinetic NR NR -25.60 -81 None 3CL2 NA Not in interface Q6DPL2 INFLUENZA A VIRUS HYDROLASE X-RAY DIFFRACTION 2.54 0.239 0.263 TETRAMERIC (AUTHOR) 18,480,754
Neuraminidase S294N/Y252H YES A 3.92299 nan nan nan G39 " Oseltamivir C14 H24 N2 O4 CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O Bound ligand NON-POLYMER 284.351 20 0.8069 4 3 7 1 118.908640392 101.65 Ki 25.920 0.0320 Kinetic NR NR 25.8880 810 3CL2 None NA Not in interface Q6DPL2 INFLUENZA A VIRUS HYDROLASE X-RAY DIFFRACTION 2.54 0.239 0.263 TETRAMERIC (AUTHOR) 18,480,754
Protease I50V YES A 2.978 No reference PDB No reference PDB No reference PDB G3G " N,N'-(3S,4S)-PYRROLIDINE-3,4-DIYLBIS(4-AMINO- N-BENZYLBENZENESULFONAMIDE) C30 H33 N5 O4 S2 c1ccc(cc1)CN([C@H]2CNC[C@@H]2N(Cc3ccccc3)S(=O)(=O)c4ccc(cc4)N)S(=O)(=O)c5ccc(cc5)N Bound ligand NON-POLYMER 591.744 41 5.1312 7 3 10 5 241.057369973 138.83 Ki 270 1000 Kinetic NR 5.5 -730 -3.7037 None 2R43 NA Not in interface P03367 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.58 0.171 0.207 DIMERIC (AUTHOR) 18692068
Protease I84V YES A 3.8341 No reference PDB No reference PDB No reference PDB G3G " N,N'-(3S,4S)-PYRROLIDINE-3,4-DIYLBIS(4-AMINO- N-BENZYLBENZENESULFONAMIDE) C30 H33 N5 O4 S2 c1ccc(cc1)CN([C@H]2CNC[C@@H]2N(Cc3ccccc3)S(=O)(=O)c4ccc(cc4)N)S(=O)(=O)c5ccc(cc5)N Bound ligand NON-POLYMER 591.744 41 5.1312 7 3 10 5 241.057369973 138.83 Ki 270 128 Kinetic NR 5.5 142 2.1094 None 2R3W NA Not in interface P03367 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.92 0.18 0.231 DIMERIC (AUTHOR) 18692068
Protease I50V YES A 3.00743 No reference PDB No reference PDB No reference PDB G4G " 4,4'-{(3S,4S)-PYRROLIDINE-3,4-DIYLBIS[(BENZYLIMINO)SULFONYL]}DIBENZAMIDE C32 H33 N5 O6 S2 c1ccc(cc1)CN([C@H]2CNC[C@@H]2N(Cc3ccccc3)S(=O)(=O)c4ccc(cc4)C(=O)N)S(=O)(=O)c5ccc(cc5)C(=O)N Bound ligand NON-POLYMER 647.764 45 4.1646 7 3 12 5 262.110298402 172.97 Ki 260 1400 Kinetic NR 5.5 -1140 -5.3846 None 2R3T NA Not in interface P03367 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.8 0.17800000000000002 0.233 DIMERIC (AUTHOR) 18692068
Protease I84V YES A 3.78881 No reference PDB No reference PDB No reference PDB G4G " 4,4'-{(3S,4S)-PYRROLIDINE-3,4-DIYLBIS[(BENZYLIMINO)SULFONYL]}DIBENZAMIDE C32 H33 N5 O6 S2 c1ccc(cc1)CN([C@H]2CNC[C@@H]2N(Cc3ccccc3)S(=O)(=O)c4ccc(cc4)C(=O)N)S(=O)(=O)c5ccc(cc5)C(=O)N Bound ligand NON-POLYMER 647.764 45 4.1646 7 3 12 5 262.110298402 172.97 Ki 260 3.60 Kinetic NR 5.5 256.40 72.2222 None 2R38 NA Not in interface P03367 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.81 0.183 0.23800000000000002 DIMERIC (AUTHOR) 18692068
Main hemagglutinin component F179I YES B 3.8111 49.2% loop or irregular no hbonds GAL " BETA-D-GALACTOSE C6 H12 O6 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O Saccharide D-SACCHARIDE 180.156 12 -3.2214 6 5 1 1 68.6428444368 110.38 KD 26200000 38000000 ITC 30 7.4 -11800000 -1.4504 3AH4 None -0.932 Not in interface P46084 CLOSTRIDIUM BOTULINUM TOXIN X-RAY DIFFRACTION 1.78 0.16399999999999998 0.201 MONOMERIC (AUTHOR) 21640703
Main hemagglutinin component N278A/Q279A YES B 2.8831599999999997 nan nan nan GAL " BETA-D-GALACTOSE C6 H12 O6 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O Saccharide D-SACCHARIDE 180.156 12 -3.2214 6 5 1 1 68.6428444368 110.38 KD 26200000 34100000 ITC 30 7.4 -7900000 -1.3015 3AH4 None NA Not in interface P46084 CLOSTRIDIUM BOTULINUM TOXIN X-RAY DIFFRACTION 1.78 0.16399999999999998 0.201 MONOMERIC (AUTHOR) 21640703
Main hemagglutinin component W176A YES B 3.4475800000000003 25.5% extended strand no hbonds GAL " BETA-D-GALACTOSE C6 H12 O6 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O Saccharide D-SACCHARIDE 180.156 12 -3.2214 6 5 1 1 68.6428444368 110.38 KD 26200000 31500000 ITC 30 7.4 -5300000 -1.2023 3AH4 None -2.667 Not in interface P46084 CLOSTRIDIUM BOTULINUM TOXIN X-RAY DIFFRACTION 1.78 0.16399999999999998 0.201 MONOMERIC (AUTHOR) 21640703
Main hemagglutinin component W176A/D271F YES B 3.3410599999999997 nan nan nan GAL " BETA-D-GALACTOSE C6 H12 O6 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O Saccharide D-SACCHARIDE 180.156 12 -3.2214 6 5 1 1 68.6428444368 110.38 KD 26200000 2500000 ITC 30 7.4 23700000 10.480 3AH4 None NA Not in interface P46084 CLOSTRIDIUM BOTULINUM TOXIN X-RAY DIFFRACTION 1.78 0.16399999999999998 0.201 MONOMERIC (AUTHOR) 21640703
Anti-tumor lectin E66A YES A 4.21354 49.8% h-bonded turn saturated GAL / A2G / THR " Thomsen-Friedenreich antigen Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure KD 251890 89290 ITC 25 NR 162600 2.8210 3AFK None -0.571 Not in interface Q6WY08 AGROCYBE AEGERITA HYDROLASE X-RAY DIFFRACTION 1.95 0.18600000000000003 0.21899999999999997 DIMERIC (AUTHOR) 20530247
Anti-tumor lectin R85A YES A 3.57482 42% extended strand unsaturated GAL / A2G / THR " Thomsen-Friedenreich antigen Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure KD 251890 1655630 ITC 25 NR -1403740 -6.5728 3AFK None -0.919 Not in interface Q6WY08 AGROCYBE AEGERITA HYDROLASE X-RAY DIFFRACTION 1.95 0.18600000000000003 0.21899999999999997 DIMERIC (AUTHOR) 20530247
L-ARABINOSE-BINDING PROTEIN M108L YES A 3.5855300000000003 No reference PDB No reference PDB No reference PDB GAL / GLA " D-GALACTOSE Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure KD 230 10 Spectral Disociation 20 7.4 220 23 None 8ABP NA Not in interface P02924 ESCHERICHIA COLI BINDING PROTEIN X-RAY DIFFRACTION 1.49 0.0 0.0 MONOMERIC (AUTHOR) 2069949
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase D13A NO A 13.9336 24% loop or irregular saturated GDD " GUANOSINE-5'-DIPHOSPHATE-ALPHA-D-MANNOSE C16 H25 N5 O16 P2 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)N=C(NC2=O)N Bound ligand NON-POLYMER 605.341 39 -5.4348 18 10 9 4 215.716074764 331.72 KD 19000 42800 Tryptophan fluorescence NR NR -23800 -2.2526 3OKP None -0.465 Not in interface Q8NNK8 CORYNEBACTERIUM GLUTAMICUM TRANSFERASE X-RAY DIFFRACTION 2.0 0.203 0.23199999999999998 MONOMERIC (AUTHOR) 20843801
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase D13N NO A 13.9336 24% loop or irregular saturated GDD " GUANOSINE-5'-DIPHOSPHATE-ALPHA-D-MANNOSE C16 H25 N5 O16 P2 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)N=C(NC2=O)N Bound ligand NON-POLYMER 605.341 39 -5.4348 18 10 9 4 215.716074764 331.72 KD 19000 30100 Tryptophan fluorescence NR NR -11100 -1.5842 3OKP None -0.702 Not in interface Q8NNK8 CORYNEBACTERIUM GLUTAMICUM TRANSFERASE X-RAY DIFFRACTION 2.0 0.203 0.23199999999999998 MONOMERIC (AUTHOR) 20843801
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase E290D YES A 3.6383900000000002 1.4% loop or irregular no hbonds GDD " GUANOSINE-5'-DIPHOSPHATE-ALPHA-D-MANNOSE C16 H25 N5 O16 P2 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)N=C(NC2=O)N Bound ligand NON-POLYMER 605.341 39 -5.4348 18 10 9 4 215.716074764 331.72 KD 19000 55000 Tryptophan fluorescence NR NR -36000 -2.8947 3OKP None -1.16 Not in interface Q8NNK8 CORYNEBACTERIUM GLUTAMICUM TRANSFERASE X-RAY DIFFRACTION 2.0 0.203 0.23199999999999998 MONOMERIC (AUTHOR) 20843801
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase E290Q YES A 3.6383900000000002 1.4% loop or irregular no hbonds GDD " GUANOSINE-5'-DIPHOSPHATE-ALPHA-D-MANNOSE C16 H25 N5 O16 P2 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)N=C(NC2=O)N Bound ligand NON-POLYMER 605.341 39 -5.4348 18 10 9 4 215.716074764 331.72 KD 19000 35700 Tryptophan fluorescence NR NR -16700 -1.8789 3OKP None -0.45 Not in interface Q8NNK8 CORYNEBACTERIUM GLUTAMICUM TRANSFERASE X-RAY DIFFRACTION 2.0 0.203 0.23199999999999998 MONOMERIC (AUTHOR) 20843801
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase G123P NO A 14.5496 50.1% alpha helix no hbonds GDD " GUANOSINE-5'-DIPHOSPHATE-ALPHA-D-MANNOSE C16 H25 N5 O16 P2 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)N=C(NC2=O)N Bound ligand NON-POLYMER 605.341 39 -5.4348 18 10 9 4 215.716074764 331.72 KD 19000 29300 Tryptophan fluorescence NR NR -10300 -1.5421 3OKP None 0.171 Not in interface Q8NNK8 CORYNEBACTERIUM GLUTAMICUM TRANSFERASE X-RAY DIFFRACTION 2.0 0.203 0.23199999999999998 MONOMERIC (AUTHOR) 20843801
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase G20W NO A 6.858739999999999 121.3% alpha helix no hbonds GDD " GUANOSINE-5'-DIPHOSPHATE-ALPHA-D-MANNOSE C16 H25 N5 O16 P2 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)N=C(NC2=O)N Bound ligand NON-POLYMER 605.341 39 -5.4348 18 10 9 4 215.716074764 331.72 KD 19000 21900 Tryptophan fluorescence NR NR -2900 -1.1526 3OKP None -0.668 Not in interface Q8NNK8 CORYNEBACTERIUM GLUTAMICUM TRANSFERASE X-RAY DIFFRACTION 2.0 0.203 0.23199999999999998 MONOMERIC (AUTHOR) 20843801
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase G291S NO A 6.527019999999999 25.2% bend no hbonds GDD " GUANOSINE-5'-DIPHOSPHATE-ALPHA-D-MANNOSE C16 H25 N5 O16 P2 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)N=C(NC2=O)N Bound ligand NON-POLYMER 605.341 39 -5.4348 18 10 9 4 215.716074764 331.72 KD 19000 68700 Tryptophan fluorescence NR NR -49700 -3.6158 3OKP None -0.711 Not in interface Q8NNK8 CORYNEBACTERIUM GLUTAMICUM TRANSFERASE X-RAY DIFFRACTION 2.0 0.203 0.23199999999999998 MONOMERIC (AUTHOR) 20843801
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase H118S NO A 9.46574 15.9% loop or irregular saturated GDD " GUANOSINE-5'-DIPHOSPHATE-ALPHA-D-MANNOSE C16 H25 N5 O16 P2 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)N=C(NC2=O)N Bound ligand NON-POLYMER 605.341 39 -5.4348 18 10 9 4 215.716074764 331.72 KD 19000 75400 Tryptophan fluorescence NR NR -56400 -3.9684 3OKP None -0.786 Not in interface Q8NNK8 CORYNEBACTERIUM GLUTAMICUM TRANSFERASE X-RAY DIFFRACTION 2.0 0.203 0.23199999999999998 MONOMERIC (AUTHOR) 20843801
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase I21A NO A 8.73057 32.7% alpha helix no hbonds GDD " GUANOSINE-5'-DIPHOSPHATE-ALPHA-D-MANNOSE C16 H25 N5 O16 P2 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)N=C(NC2=O)N Bound ligand NON-POLYMER 605.341 39 -5.4348 18 10 9 4 215.716074764 331.72 KD 19000 56000 Tryptophan fluorescence NR NR -37000 -2.9474 3OKP None -1.821 Not in interface Q8NNK8 CORYNEBACTERIUM GLUTAMICUM TRANSFERASE X-RAY DIFFRACTION 2.0 0.203 0.23199999999999998 MONOMERIC (AUTHOR) 20843801
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase I21S NO A 8.73057 32.7% alpha helix no hbonds GDD " GUANOSINE-5'-DIPHOSPHATE-ALPHA-D-MANNOSE C16 H25 N5 O16 P2 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)N=C(NC2=O)N Bound ligand NON-POLYMER 605.341 39 -5.4348 18 10 9 4 215.716074764 331.72 KD 19000 13400 Tryptophan fluorescence NR NR 5600 1.4179 3OKP None -1.654 Not in interface Q8NNK8 CORYNEBACTERIUM GLUTAMICUM TRANSFERASE X-RAY DIFFRACTION 2.0 0.203 0.23199999999999998 MONOMERIC (AUTHOR) 20843801
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase K211Q YES A 2.7737 0.1% 310 helix unsaturated GDD " GUANOSINE-5'-DIPHOSPHATE-ALPHA-D-MANNOSE C16 H25 N5 O16 P2 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)N=C(NC2=O)N Bound ligand NON-POLYMER 605.341 39 -5.4348 18 10 9 4 215.716074764 331.72 KD 19000 30500 Tryptophan fluorescence NR NR -11500 -1.6053 3OKP None -1.176 Not in interface Q8NNK8 CORYNEBACTERIUM GLUTAMICUM TRANSFERASE X-RAY DIFFRACTION 2.0 0.203 0.23199999999999998 MONOMERIC (AUTHOR) 20843801
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase N12A NO A 17.2618 38.1% bend saturated GDD " GUANOSINE-5'-DIPHOSPHATE-ALPHA-D-MANNOSE C16 H25 N5 O16 P2 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)N=C(NC2=O)N Bound ligand NON-POLYMER 605.341 39 -5.4348 18 10 9 4 215.716074764 331.72 KD 19000 20400 Tryptophan fluorescence NR NR -1400 -1.0737 3OKP None -0.632 Not in interface Q8NNK8 CORYNEBACTERIUM GLUTAMICUM TRANSFERASE X-RAY DIFFRACTION 2.0 0.203 0.23199999999999998 MONOMERIC (AUTHOR) 20843801
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase Q22A NO A 11.1755 9.4% alpha helix no hbonds GDD " GUANOSINE-5'-DIPHOSPHATE-ALPHA-D-MANNOSE C16 H25 N5 O16 P2 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)N=C(NC2=O)N Bound ligand NON-POLYMER 605.341 39 -5.4348 18 10 9 4 215.716074764 331.72 KD 19000 60300 Tryptophan fluorescence NR NR -41300 -3.1737 3OKP None -0.957 Not in interface Q8NNK8 CORYNEBACTERIUM GLUTAMICUM TRANSFERASE X-RAY DIFFRACTION 2.0 0.203 0.23199999999999998 MONOMERIC (AUTHOR) 20843801
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase R206S YES A 3.24993 49.9% loop or irregular no hbonds GDD " GUANOSINE-5'-DIPHOSPHATE-ALPHA-D-MANNOSE C16 H25 N5 O16 P2 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)N=C(NC2=O)N Bound ligand NON-POLYMER 605.341 39 -5.4348 18 10 9 4 215.716074764 331.72 KD 19000 42700 Tryptophan fluorescence NR NR -23700 -2.2474 3OKP None -0.823 Not in interface Q8NNK8 CORYNEBACTERIUM GLUTAMICUM TRANSFERASE X-RAY DIFFRACTION 2.0 0.203 0.23199999999999998 MONOMERIC (AUTHOR) 20843801
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase R210S YES A 3.33615 8.3% 310 helix unsaturated GDD " GUANOSINE-5'-DIPHOSPHATE-ALPHA-D-MANNOSE C16 H25 N5 O16 P2 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)N=C(NC2=O)N Bound ligand NON-POLYMER 605.341 39 -5.4348 18 10 9 4 215.716074764 331.72 KD 19000 40200 Tryptophan fluorescence NR NR -21200 -2.1158 3OKP None -2.041 Not in interface Q8NNK8 CORYNEBACTERIUM GLUTAMICUM TRANSFERASE X-RAY DIFFRACTION 2.0 0.203 0.23199999999999998 MONOMERIC (AUTHOR) 20843801
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase S205G YES A 3.87475 1.2% loop or irregular no hbonds GDD " GUANOSINE-5'-DIPHOSPHATE-ALPHA-D-MANNOSE C16 H25 N5 O16 P2 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)N=C(NC2=O)N Bound ligand NON-POLYMER 605.341 39 -5.4348 18 10 9 4 215.716074764 331.72 KD 19000 18700 Tryptophan fluorescence NR NR 300 1.0160 3OKP None -1.354 Not in interface Q8NNK8 CORYNEBACTERIUM GLUTAMICUM TRANSFERASE X-RAY DIFFRACTION 2.0 0.203 0.23199999999999998 MONOMERIC (AUTHOR) 20843801
ATP-dependent molecular chaperone HSP82 E88G YES A 3.9747 44.6% alpha helix saturated GDM " Geldanamycin (GdA) C29 H40 N2 O9 C[C@H]1C[C@@H]([C@@H]([C@H](C=C([C@@H]([C@H](C=C/C=C(/C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)C)OC)OC(=O)N)/C)C)O)OC Bound ligand NON-POLYMER 560.636 40 2.4084 9 3 5 2 234.282208714 163.48 KD 2710 2240 ITC NR NR 470 1.2098 1A4H None -0.764 Not in interface P02829 SACCHAROMYCES CEREVISIAE CHAPERONE X-RAY DIFFRACTION 2.5 0.20600000000000002 0.0 DIMERIC (AUTHOR) 21778327
ATP-dependent molecular chaperone HSP82 E88G/N92L YES A 3.2385 nan nan nan GDM " Geldanamycin (GdA) C29 H40 N2 O9 C[C@H]1C[C@@H]([C@@H]([C@H](C=C([C@@H]([C@H](C=C/C=C(/C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)C)OC)OC(=O)N)/C)C)O)OC Bound ligand NON-POLYMER 560.636 40 2.4084 9 3 5 2 234.282208714 163.48 KD 2710 22800 ITC NR NR -20090 -8.4133 1A4H 2YGE NA Not in interface P02829 SACCHAROMYCES CEREVISIAE CHAPERONE X-RAY DIFFRACTION 2.5 0.20600000000000002 0.0 DIMERIC (AUTHOR) 21778327
ATP-dependent molecular chaperone HSP82 K44R YES A 2.75359 40% alpha helix saturated GDM " Geldanamycin (GdA) C29 H40 N2 O9 C[C@H]1C[C@@H]([C@@H]([C@H](C=C([C@@H]([C@H](C=C/C=C(/C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)C)OC)OC(=O)N)/C)C)O)OC Bound ligand NON-POLYMER 560.636 40 2.4084 9 3 5 2 234.282208714 163.48 KD 2710 4095 ITC NR NR -1385 -1.5111 1A4H None -0.707 Not in interface P02829 SACCHAROMYCES CEREVISIAE CHAPERONE X-RAY DIFFRACTION 2.5 0.20600000000000002 0.0 DIMERIC (AUTHOR) 21778327
ATP-dependent molecular chaperone HSP82 K44R/K98N YES A 2.75359 nan nan nan GDM " Geldanamycin (GdA) C29 H40 N2 O9 C[C@H]1C[C@@H]([C@@H]([C@H](C=C([C@@H]([C@H](C=C/C=C(/C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)C)OC)OC(=O)N)/C)C)O)OC Bound ligand NON-POLYMER 560.636 40 2.4084 9 3 5 2 234.282208714 163.48 KD 2710 8245 ITC NR NR -5535 -3.0424 1A4H None NA Not in interface P02829 SACCHAROMYCES CEREVISIAE CHAPERONE X-RAY DIFFRACTION 2.5 0.20600000000000002 0.0 DIMERIC (AUTHOR) 21778327
ATP-dependent molecular chaperone HSP82 K98N YES A 3.04197 29.1% loop or irregular unsaturated GDM " Geldanamycin (GdA) C29 H40 N2 O9 C[C@H]1C[C@@H]([C@@H]([C@H](C=C([C@@H]([C@H](C=C/C=C(/C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)C)OC)OC(=O)N)/C)C)O)OC Bound ligand NON-POLYMER 560.636 40 2.4084 9 3 5 2 234.282208714 163.48 KD 2710 1470 ITC NR NR 1240 1.8435 1A4H None 0.116 Not in interface P02829 SACCHAROMYCES CEREVISIAE CHAPERONE X-RAY DIFFRACTION 2.5 0.20600000000000002 0.0 DIMERIC (AUTHOR) 21778327
ATP-dependent molecular chaperone HSP82 L89V NO A 5.88401 0% alpha helix no hbonds GDM " Geldanamycin (GdA) C29 H40 N2 O9 C[C@H]1C[C@@H]([C@@H]([C@H](C=C([C@@H]([C@H](C=C/C=C(/C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)C)OC)OC(=O)N)/C)C)O)OC Bound ligand NON-POLYMER 560.636 40 2.4084 9 3 5 2 234.282208714 163.48 KD 2710 545 ITC NR NR 2165 4.9725 1A4H None -1.932 Not in interface P02829 SACCHAROMYCES CEREVISIAE CHAPERONE X-RAY DIFFRACTION 2.5 0.20600000000000002 0.0 DIMERIC (AUTHOR) 21778327
ATP-dependent molecular chaperone HSP82 L89V/L93I YES A 3.67739 nan nan nan GDM " Geldanamycin (GdA) C29 H40 N2 O9 C[C@H]1C[C@@H]([C@@H]([C@H](C=C([C@@H]([C@H](C=C/C=C(/C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)C)OC)OC(=O)N)/C)C)O)OC Bound ligand NON-POLYMER 560.636 40 2.4084 9 3 5 2 234.282208714 163.48 KD 2710 1123 ITC NR NR 1587 2.4132 1A4H None NA Not in interface P02829 SACCHAROMYCES CEREVISIAE CHAPERONE X-RAY DIFFRACTION 2.5 0.20600000000000002 0.0 DIMERIC (AUTHOR) 21778327
ATP-dependent molecular chaperone HSP82 L89V/L93I/V136M YES A 3.67739 nan nan nan GDM " Geldanamycin (GdA) C29 H40 N2 O9 C[C@H]1C[C@@H]([C@@H]([C@H](C=C([C@@H]([C@H](C=C/C=C(/C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)C)OC)OC(=O)N)/C)C)O)OC Bound ligand NON-POLYMER 560.636 40 2.4084 9 3 5 2 234.282208714 163.48 KD 2710 4630 ITC NR NR -1920 -1.7085 1A4H 2YGF NA Not in interface P02829 SACCHAROMYCES CEREVISIAE CHAPERONE X-RAY DIFFRACTION 2.5 0.20600000000000002 0.0 DIMERIC (AUTHOR) 21778327
ATP-dependent molecular chaperone HSP82 L93I YES A 3.67739 0% loop or irregular no hbonds GDM " Geldanamycin (GdA) C29 H40 N2 O9 C[C@H]1C[C@@H]([C@@H]([C@H](C=C([C@@H]([C@H](C=C/C=C(/C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)C)OC)OC(=O)N)/C)C)O)OC Bound ligand NON-POLYMER 560.636 40 2.4084 9 3 5 2 234.282208714 163.48 KD 2710 775 ITC NR NR 1935 3.4968 1A4H None 0.058 Not in interface P02829 SACCHAROMYCES CEREVISIAE CHAPERONE X-RAY DIFFRACTION 2.5 0.20600000000000002 0.0 DIMERIC (AUTHOR) 21778327
ATP-dependent molecular chaperone HSP82 N92L YES A 3.2385 36.6% alpha helix no hbonds GDM " Geldanamycin (GdA) C29 H40 N2 O9 C[C@H]1C[C@@H]([C@@H]([C@H](C=C([C@@H]([C@H](C=C/C=C(/C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)C)OC)OC(=O)N)/C)C)O)OC Bound ligand NON-POLYMER 560.636 40 2.4084 9 3 5 2 234.282208714 163.48 KD 2710 3735 ITC NR NR -1025 -1.3782 1A4H None 0.324 Not in interface P02829 SACCHAROMYCES CEREVISIAE CHAPERONE X-RAY DIFFRACTION 2.5 0.20600000000000002 0.0 DIMERIC (AUTHOR) 21778327
ATP-dependent molecular chaperone HSP82 V136M YES A 4.25256 0% extended strand no hbonds GDM " Geldanamycin (GdA) C29 H40 N2 O9 C[C@H]1C[C@@H]([C@@H]([C@H](C=C([C@@H]([C@H](C=C/C=C(/C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)C)OC)OC(=O)N)/C)C)O)OC Bound ligand NON-POLYMER 560.636 40 2.4084 9 3 5 2 234.282208714 163.48 KD 2710 6165 ITC NR NR -3455 -2.2749 1A4H None -0.762 Not in interface P02829 SACCHAROMYCES CEREVISIAE CHAPERONE X-RAY DIFFRACTION 2.5 0.20600000000000002 0.0 DIMERIC (AUTHOR) 21778327
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase D13A NO A 13.4009 27.1% loop or irregular no hbonds GDP " GUANOSINE-5'-DIPHOSPHATE C10 H15 N5 O11 P2 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N Ribonucleotide RNA LINKING 443.201 28 -3.259 12 7 6 3 153.922461516 252.57 KD 36500 61300 Tryptophan fluorescence NR NR -24800 -1.6795 3OKC None -0.501 Not in interface Q8NNK8 CORYNEBACTERIUM GLUTAMICUM TRANSFERASE X-RAY DIFFRACTION 2.4 0.19 0.23600000000000002 MONOMERIC (AUTHOR) 20843801
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase D13N NO A 13.4009 27.1% loop or irregular no hbonds GDP " GUANOSINE-5'-DIPHOSPHATE C10 H15 N5 O11 P2 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N Ribonucleotide RNA LINKING 443.201 28 -3.259 12 7 6 3 153.922461516 252.57 KD 36500 18800 Tryptophan fluorescence NR NR 17700 1.9415 3OKC None -0.622 Not in interface Q8NNK8 CORYNEBACTERIUM GLUTAMICUM TRANSFERASE X-RAY DIFFRACTION 2.4 0.19 0.23600000000000002 MONOMERIC (AUTHOR) 20843801
Putative GDP-fucose protein o-fucosyltransferase 1 D242A NO A 5.4012199999999995 27.6% loop or irregular saturated GDP " GUANOSINE-5'-DIPHOSPHATE C10 H15 N5 O11 P2 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N Ribonucleotide RNA LINKING 443.201 28 -3.259 12 7 6 3 153.922461516 252.57 KD 350 90 ITC 25 7.5 260 3.8889 3ZY2 None -0.489 Not in interface Q18014 CAENORHABDITIS ELEGANS TRANSFERASE X-RAY DIFFRACTION 1.54 0.20506999999999997 0.23725 DIMERIC (SOFTWARE) 21966509
Putative GDP-fucose protein o-fucosyltransferase 1 D244A NO A 8.484630000000001 74.7% alpha helix saturated GDP " GUANOSINE-5'-DIPHOSPHATE C10 H15 N5 O11 P2 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N Ribonucleotide RNA LINKING 443.201 28 -3.259 12 7 6 3 153.922461516 252.57 KD 350 100 ITC 25 7.5 250 3.50 3ZY2 None -0.215 Not in interface Q18014 CAENORHABDITIS ELEGANS TRANSFERASE X-RAY DIFFRACTION 1.54 0.20506999999999997 0.23725 DIMERIC (SOFTWARE) 21966509
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase E290D YES A 4.1628 2.2% loop or irregular no hbonds GDP " GUANOSINE-5'-DIPHOSPHATE C10 H15 N5 O11 P2 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N Ribonucleotide RNA LINKING 443.201 28 -3.259 12 7 6 3 153.922461516 252.57 KD 36500 322700 Tryptophan fluorescence NR NR -286200 -8.8411 3OKC None -1.06 Not in interface Q8NNK8 CORYNEBACTERIUM GLUTAMICUM TRANSFERASE X-RAY DIFFRACTION 2.4 0.19 0.23600000000000002 MONOMERIC (AUTHOR) 20843801
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase E290Q YES A 4.1628 2.2% loop or irregular no hbonds GDP " GUANOSINE-5'-DIPHOSPHATE C10 H15 N5 O11 P2 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N Ribonucleotide RNA LINKING 443.201 28 -3.259 12 7 6 3 153.922461516 252.57 KD 36500 41700 Tryptophan fluorescence NR NR -5200 -1.1425 3OKC None -0.359 Not in interface Q8NNK8 CORYNEBACTERIUM GLUTAMICUM TRANSFERASE X-RAY DIFFRACTION 2.4 0.19 0.23600000000000002 MONOMERIC (AUTHOR) 20843801
Putative GDP-fucose protein o-fucosyltransferase 1 F199A NO A 6.0462 14% bend no hbonds GDP " GUANOSINE-5'-DIPHOSPHATE C10 H15 N5 O11 P2 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N Ribonucleotide RNA LINKING 443.201 28 -3.259 12 7 6 3 153.922461516 252.57 KD 350 180 ITC 25 7.5 170 1.9444 3ZY2 None -3.228 Not in interface Q18014 CAENORHABDITIS ELEGANS TRANSFERASE X-RAY DIFFRACTION 1.54 0.20506999999999997 0.23725 DIMERIC (SOFTWARE) 21966509
Putative GDP-fucose protein o-fucosyltransferase 1 F261A YES A 4.895580000000001 27.6% h-bonded turn no hbonds GDP " GUANOSINE-5'-DIPHOSPHATE C10 H15 N5 O11 P2 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N Ribonucleotide RNA LINKING 443.201 28 -3.259 12 7 6 3 153.922461516 252.57 KD 350 120 ITC 25 7.5 230 2.9167 3ZY2 None -2.812 Not in interface Q18014 CAENORHABDITIS ELEGANS TRANSFERASE X-RAY DIFFRACTION 1.54 0.20506999999999997 0.23725 DIMERIC (SOFTWARE) 21966509
Putative GDP-fucose protein o-fucosyltransferase 1 F357A YES A 3.34021 0% alpha helix no hbonds GDP " GUANOSINE-5'-DIPHOSPHATE C10 H15 N5 O11 P2 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N Ribonucleotide RNA LINKING 443.201 28 -3.259 12 7 6 3 153.922461516 252.57 KD 350 26900 ITC 25 7.5 -26550 -76.8571 3ZY2 None -2.706 Not in interface Q18014 CAENORHABDITIS ELEGANS TRANSFERASE X-RAY DIFFRACTION 1.54 0.20506999999999997 0.23725 DIMERIC (SOFTWARE) 21966509
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase G123P NO A 14.1827 54.4% alpha helix no hbonds GDP " GUANOSINE-5'-DIPHOSPHATE C10 H15 N5 O11 P2 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N Ribonucleotide RNA LINKING 443.201 28 -3.259 12 7 6 3 153.922461516 252.57 KD 36500 42300 Tryptophan fluorescence NR NR -5800 -1.1589 3OKC None 0.078 Not in interface Q8NNK8 CORYNEBACTERIUM GLUTAMICUM TRANSFERASE X-RAY DIFFRACTION 2.4 0.19 0.23600000000000002 MONOMERIC (AUTHOR) 20843801
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase G20W NO A 6.55455 119.2% alpha helix no hbonds GDP " GUANOSINE-5'-DIPHOSPHATE C10 H15 N5 O11 P2 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N Ribonucleotide RNA LINKING 443.201 28 -3.259 12 7 6 3 153.922461516 252.57 KD 36500 46500 Tryptophan fluorescence NR NR -10000 -1.2740 3OKC None -0.683 Not in interface Q8NNK8 CORYNEBACTERIUM GLUTAMICUM TRANSFERASE X-RAY DIFFRACTION 2.4 0.19 0.23600000000000002 MONOMERIC (AUTHOR) 20843801
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase G291S NO A 6.80238 22.2% bend no hbonds GDP " GUANOSINE-5'-DIPHOSPHATE C10 H15 N5 O11 P2 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N Ribonucleotide RNA LINKING 443.201 28 -3.259 12 7 6 3 153.922461516 252.57 KD 36500 74200 Tryptophan fluorescence NR NR -37700 -2.0329 3OKC None -0.746 Not in interface Q8NNK8 CORYNEBACTERIUM GLUTAMICUM TRANSFERASE X-RAY DIFFRACTION 2.4 0.19 0.23600000000000002 MONOMERIC (AUTHOR) 20843801
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase H118S NO A 8.81831 16.9% loop or irregular no hbonds GDP " GUANOSINE-5'-DIPHOSPHATE C10 H15 N5 O11 P2 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N Ribonucleotide RNA LINKING 443.201 28 -3.259 12 7 6 3 153.922461516 252.57 KD 36500 19600 Tryptophan fluorescence NR NR 16900 1.8622 3OKC None -0.812 Not in interface Q8NNK8 CORYNEBACTERIUM GLUTAMICUM TRANSFERASE X-RAY DIFFRACTION 2.4 0.19 0.23600000000000002 MONOMERIC (AUTHOR) 20843801
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase I21A NO A 8.337 20.9% alpha helix no hbonds GDP " GUANOSINE-5'-DIPHOSPHATE C10 H15 N5 O11 P2 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N Ribonucleotide RNA LINKING 443.201 28 -3.259 12 7 6 3 153.922461516 252.57 KD 36500 40900 Tryptophan fluorescence NR NR -4400 -1.1205 3OKC None -1.843 Not in interface Q8NNK8 CORYNEBACTERIUM GLUTAMICUM TRANSFERASE X-RAY DIFFRACTION 2.4 0.19 0.23600000000000002 MONOMERIC (AUTHOR) 20843801
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase I21S NO A 8.337 20.9% alpha helix no hbonds GDP " GUANOSINE-5'-DIPHOSPHATE C10 H15 N5 O11 P2 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N Ribonucleotide RNA LINKING 443.201 28 -3.259 12 7 6 3 153.922461516 252.57 KD 36500 26500 Tryptophan fluorescence NR NR 10000 1.3774 3OKC None -1.709 Not in interface Q8NNK8 CORYNEBACTERIUM GLUTAMICUM TRANSFERASE X-RAY DIFFRACTION 2.4 0.19 0.23600000000000002 MONOMERIC (AUTHOR) 20843801
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase K211Q YES A 2.90923 0.7% 310 helix unsaturated GDP " GUANOSINE-5'-DIPHOSPHATE C10 H15 N5 O11 P2 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N Ribonucleotide RNA LINKING 443.201 28 -3.259 12 7 6 3 153.922461516 252.57 KD 36500 40300 Tryptophan fluorescence NR NR -3800 -1.1041 3OKC None -1.138 Not in interface Q8NNK8 CORYNEBACTERIUM GLUTAMICUM TRANSFERASE X-RAY DIFFRACTION 2.4 0.19 0.23600000000000002 MONOMERIC (AUTHOR) 20843801
Interferon-inducible GTPase (IIGP1) K48A NO A 52.6391 65.5% alpha helix unsaturated GDP " GUANOSINE-5'-DIPHOSPHATE C10 H15 N5 O11 P2 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N Ribonucleotide RNA LINKING 443.201 28 -3.259 12 7 6 3 153.922461516 252.57 KD 640 640 Fluorescent titration 20 NR 0 1 1TPZ 1TQ4 0.02 Not in interface Q9QZ85 MUS MUSCULUS SIGNALING PROTEIN X-RAY DIFFRACTION 2.0 0.20800000000000002 0.24100000000000002 MONOMERIC (AUTHOR) 15350217
Interferon-inducible GTPase (IIGP1) K48E NO A 52.6391 65.5% alpha helix unsaturated GDP " GUANOSINE-5'-DIPHOSPHATE C10 H15 N5 O11 P2 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N Ribonucleotide RNA LINKING 443.201 28 -3.259 12 7 6 3 153.922461516 252.57 KD 640 590 Fluorescent titration 20 NR 50 1.0847 1TPZ None 0.511 Not in interface Q9QZ85 MUS MUSCULUS SIGNALING PROTEIN X-RAY DIFFRACTION 2.0 0.20800000000000002 0.24100000000000002 MONOMERIC (AUTHOR) 15350217
Interferon-inducible GTPase (IIGP1) L44R NO A 47.6552 70.3% alpha helix no hbonds GDP " GUANOSINE-5'-DIPHOSPHATE C10 H15 N5 O11 P2 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N Ribonucleotide RNA LINKING 443.201 28 -3.259 12 7 6 3 153.922461516 252.57 KD 640 570 Fluorescent titration 20 NR 70 1.1228 1TPZ None -0.446 Not in interface Q9QZ85 MUS MUSCULUS SIGNALING PROTEIN X-RAY DIFFRACTION 2.0 0.20800000000000002 0.24100000000000002 MONOMERIC (AUTHOR) 15350217
Interferon-inducible GTPase (IIGP1) L44R/S172R NO A 20.724 nan nan nan GDP " GUANOSINE-5'-DIPHOSPHATE C10 H15 N5 O11 P2 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N Ribonucleotide RNA LINKING 443.201 28 -3.259 12 7 6 3 153.922461516 252.57 KD 640 490 Fluorescent titration 20 NR 150 1.3061 1TPZ None NA Not in interface Q9QZ85 MUS MUSCULUS SIGNALING PROTEIN X-RAY DIFFRACTION 2.0 0.20800000000000002 0.24100000000000002 MONOMERIC (AUTHOR) 15350217
Interferon-inducible GTPase (IIGP1) M173A NO A 23.1158 89.8% loop or irregular no hbonds GDP " GUANOSINE-5'-DIPHOSPHATE C10 H15 N5 O11 P2 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N Ribonucleotide RNA LINKING 443.201 28 -3.259 12 7 6 3 153.922461516 252.57 KD 640 640 Fluorescent titration 20 NR 0 1 1TPZ None 0.091 Not in interface Q9QZ85 MUS MUSCULUS SIGNALING PROTEIN X-RAY DIFFRACTION 2.0 0.20800000000000002 0.24100000000000002 MONOMERIC (AUTHOR) 15350217
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase N12A NO A 16.8455 37% bend unsaturated GDP " GUANOSINE-5'-DIPHOSPHATE C10 H15 N5 O11 P2 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N Ribonucleotide RNA LINKING 443.201 28 -3.259 12 7 6 3 153.922461516 252.57 KD 36500 21300 Tryptophan fluorescence NR NR 15200 1.7136 3OKC None -0.527 Not in interface Q8NNK8 CORYNEBACTERIUM GLUTAMICUM TRANSFERASE X-RAY DIFFRACTION 2.4 0.19 0.23600000000000002 MONOMERIC (AUTHOR) 20843801
Putative GDP-fucose protein o-fucosyltransferase 1 N43A YES A 3.15348 6.3% alpha helix saturated GDP " GUANOSINE-5'-DIPHOSPHATE C10 H15 N5 O11 P2 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N Ribonucleotide RNA LINKING 443.201 28 -3.259 12 7 6 3 153.922461516 252.57 KD 350 300 ITC 25 7.5 50 1.1667 3ZY2 None -0.791 Not in interface Q18014 CAENORHABDITIS ELEGANS TRANSFERASE X-RAY DIFFRACTION 1.54 0.20506999999999997 0.23725 DIMERIC (SOFTWARE) 21966509
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase Q22A NO A 10.8292 9.7% alpha helix no hbonds GDP " GUANOSINE-5'-DIPHOSPHATE C10 H15 N5 O11 P2 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N Ribonucleotide RNA LINKING 443.201 28 -3.259 12 7 6 3 153.922461516 252.57 KD 36500 30600 Tryptophan fluorescence NR NR 5900 1.1928 3OKC None -0.862 Not in interface Q8NNK8 CORYNEBACTERIUM GLUTAMICUM TRANSFERASE X-RAY DIFFRACTION 2.4 0.19 0.23600000000000002 MONOMERIC (AUTHOR) 20843801
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase R206S YES A 3.4470400000000003 50.7% loop or irregular no hbonds GDP " GUANOSINE-5'-DIPHOSPHATE C10 H15 N5 O11 P2 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N Ribonucleotide RNA LINKING 443.201 28 -3.259 12 7 6 3 153.922461516 252.57 KD 36500 72400 Tryptophan fluorescence NR NR -35900 -1.9836 3OKC None -0.763 Not in interface Q8NNK8 CORYNEBACTERIUM GLUTAMICUM TRANSFERASE X-RAY DIFFRACTION 2.4 0.19 0.23600000000000002 MONOMERIC (AUTHOR) 20843801
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase R210S YES A 3.6456199999999996 14.9% 310 helix no hbonds GDP " GUANOSINE-5'-DIPHOSPHATE C10 H15 N5 O11 P2 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N Ribonucleotide RNA LINKING 443.201 28 -3.259 12 7 6 3 153.922461516 252.57 KD 36500 44100 Tryptophan fluorescence NR NR -7600 -1.2082 3OKC None -2.086 Not in interface Q8NNK8 CORYNEBACTERIUM GLUTAMICUM TRANSFERASE X-RAY DIFFRACTION 2.4 0.19 0.23600000000000002 MONOMERIC (AUTHOR) 20843801
Putative GDP-fucose protein o-fucosyltransferase 1 R240K YES A 2.8249400000000002 3% loop or irregular no hbonds GDP " GUANOSINE-5'-DIPHOSPHATE C10 H15 N5 O11 P2 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N Ribonucleotide RNA LINKING 443.201 28 -3.259 12 7 6 3 153.922461516 252.57 KD 350 61200 ITC 25 7.5 -60850 -174.8571 3ZY2 None -1.54 Not in interface Q18014 CAENORHABDITIS ELEGANS TRANSFERASE X-RAY DIFFRACTION 1.54 0.20506999999999997 0.23725 DIMERIC (SOFTWARE) 21966509
Putative GDP-fucose protein o-fucosyltransferase 1 R40A YES A 3.1622 40.7% loop or irregular saturated GDP " GUANOSINE-5'-DIPHOSPHATE C10 H15 N5 O11 P2 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N Ribonucleotide RNA LINKING 443.201 28 -3.259 12 7 6 3 153.922461516 252.57 KD 350 3100 ITC 25 7.5 -2750 -8.8571 3ZY2 None -0.516 Not in interface Q18014 CAENORHABDITIS ELEGANS TRANSFERASE X-RAY DIFFRACTION 1.54 0.20506999999999997 0.23725 DIMERIC (SOFTWARE) 21966509
Interferon-inducible GTPase (IIGP1) S172R NO A 20.724 52.5% alpha helix saturated GDP " GUANOSINE-5'-DIPHOSPHATE C10 H15 N5 O11 P2 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N Ribonucleotide RNA LINKING 443.201 28 -3.259 12 7 6 3 153.922461516 252.57 KD 640 840 Fluorescent titration 20 NR -200 -1.3125 1TPZ None -0.349 Not in interface Q9QZ85 MUS MUSCULUS SIGNALING PROTEIN X-RAY DIFFRACTION 2.0 0.20800000000000002 0.24100000000000002 MONOMERIC (AUTHOR) 15350217
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase S205G YES A 3.9828300000000003 3.3% loop or irregular no hbonds GDP " GUANOSINE-5'-DIPHOSPHATE C10 H15 N5 O11 P2 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N Ribonucleotide RNA LINKING 443.201 28 -3.259 12 7 6 3 153.922461516 252.57 KD 36500 33600 Tryptophan fluorescence NR NR 2900 1.0863 3OKC None -1.309 Not in interface Q8NNK8 CORYNEBACTERIUM GLUTAMICUM TRANSFERASE X-RAY DIFFRACTION 2.4 0.19 0.23600000000000002 MONOMERIC (AUTHOR) 20843801
Putative GDP-fucose protein o-fucosyltransferase 1 W245A YES A 4.09966 1.3% alpha helix saturated GDP " GUANOSINE-5'-DIPHOSPHATE C10 H15 N5 O11 P2 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N Ribonucleotide RNA LINKING 443.201 28 -3.259 12 7 6 3 153.922461516 252.57 KD 350 1600 ITC 25 7.5 -1250 -4.5714 3ZY2 None -3.295 Not in interface Q18014 CAENORHABDITIS ELEGANS TRANSFERASE X-RAY DIFFRACTION 1.54 0.20506999999999997 0.23725 DIMERIC (SOFTWARE) 21966509
Cholesterol 24-hydroxylase T306A YES A 3.5781099999999997 0% alpha helix no hbonds GJZ " Tranylcypromine C9 H11 N c1ccc(cc1)[C@@H]2C[C@H]2N Bound ligand NON-POLYMER 133.19 10 1.5012 1 1 1 2 60.8602890062 26.02 KD 10 50 Spectral Binding NR 7.2 -40 -5 3MDR None -0.475 Not in interface Q9Y6A2 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 2.0 0.225 0.244 MONOMERIC (AUTHOR) 20667828
beta-amylase E178Y NO A 7.152610000000001 2.7% extended strand unsaturated GLC " ALPHA-D-GLUCOSE C6 H12 O6 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O Saccharide SACCHARIDE 180.156 12 -3.2214 6 5 1 1 68.6428444368 110.38 KD 5100000 2400000 Tryptophan fluorescence 37 5.4 2700000 2.1250 1Q6C 1Q6E -0.66 Not in interface P10538 GLYCINE MAX HYDROLASE X-RAY DIFFRACTION 1.86 0.174 0.213 MONOMERIC (AUTHOR) 14638688
beta-amylase M51T NO A 5.0487 0.3% extended strand no hbonds GLC " ALPHA-D-GLUCOSE C6 H12 O6 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O Saccharide SACCHARIDE 180.156 12 -3.2214 6 5 1 1 68.6428444368 110.38 KD 5100000 460000 Tryptophan fluorescence 37 5.4 4640000 11.0870 1Q6C 1Q6D -2.365 Not in interface P10538 GLYCINE MAX HYDROLASE X-RAY DIFFRACTION 1.86 0.174 0.213 MONOMERIC (AUTHOR) 14638688
beta-amylase N340T NO A 5.90676 2.8% extended strand saturated GLC " ALPHA-D-GLUCOSE C6 H12 O6 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O Saccharide SACCHARIDE 180.156 12 -3.2214 6 5 1 1 68.6428444368 110.38 KD 5100000 8800000 Tryptophan fluorescence 37 5.4 -3700000 -1.7255 1Q6C 1Q6G -1.012 Not in interface P10538 GLYCINE MAX HYDROLASE X-RAY DIFFRACTION 1.86 0.174 0.213 MONOMERIC (AUTHOR) 14638688
Glucoamylase A E68A YES A 2.51031 4.8% extended strand unsaturated GLC " β-cyclodextrin (βCD) C6 H12 O6 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O Saccharide SACCHARIDE 180.156 12 -3.2214 6 5 1 1 68.6428444368 110.38 KD 5100 22000 Fluorescence 25 5.5 -16900 -4.3137 2V8L None -1.114 Not in interface B7XC04 RHIZOPUS ORYZAE HYDROLASE X-RAY DIFFRACTION 1.8 0.222 0.23600000000000002 MONOMERIC (AUTHOR) 18588504
Glucoamylase A F58A YES A 3.33435 20.2% extended strand no hbonds GLC " β-cyclodextrin (βCD) C6 H12 O6 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O Saccharide SACCHARIDE 180.156 12 -3.2214 6 5 1 1 68.6428444368 110.38 KD 5100 28400 Fluorescence 25 5.5 -23300 -5.5686 2V8L None -2.052 Not in interface B7XC04 RHIZOPUS ORYZAE HYDROLASE X-RAY DIFFRACTION 1.8 0.222 0.23600000000000002 MONOMERIC (AUTHOR) 18588504
Glucoamylase A K34A YES A 2.79215 0.1% extended strand unsaturated GLC " β-cyclodextrin (βCD) C6 H12 O6 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O Saccharide SACCHARIDE 180.156 12 -3.2214 6 5 1 1 68.6428444368 110.38 KD 5100 22500 Fluorescence 25 5.5 -17400 -4.4118 2V8L None -1.298 Not in interface B7XC04 RHIZOPUS ORYZAE HYDROLASE X-RAY DIFFRACTION 1.8 0.222 0.23600000000000002 MONOMERIC (AUTHOR) 18588504
Glucoamylase A N101A NO A 23.4001 22.4% loop or irregular saturated GLC " β-cyclodextrin (βCD) C6 H12 O6 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O Saccharide SACCHARIDE 180.156 12 -3.2214 6 5 1 1 68.6428444368 110.38 KD 5100 25200 Fluorescence 25 5.5 -20100 -4.9412 2V8L None -1.415 Not in interface B7XC04 RHIZOPUS ORYZAE HYDROLASE X-RAY DIFFRACTION 1.8 0.222 0.23600000000000002 MONOMERIC (AUTHOR) 18588504
Glucoamylase A N29A YES A 2.8138099999999997 34.2% loop or irregular unsaturated GLC " β-cyclodextrin (βCD) C6 H12 O6 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O Saccharide SACCHARIDE 180.156 12 -3.2214 6 5 1 1 68.6428444368 110.38 KD 5100 6500 Fluorescence 25 5.5 -1400 -1.2745 2V8L None -0.847 Not in interface B7XC04 RHIZOPUS ORYZAE HYDROLASE X-RAY DIFFRACTION 1.8 0.222 0.23600000000000002 MONOMERIC (AUTHOR) 18588504
Glucoamylase A N50A NO A 19.6567 59.7% h-bonded turn saturated GLC " β-cyclodextrin (βCD) C6 H12 O6 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O Saccharide SACCHARIDE 180.156 12 -3.2214 6 5 1 1 68.6428444368 110.38 KD 5100 7700 Fluorescence 25 5.5 -2600 -1.5098 2V8L None -1.016 Not in interface B7XC04 RHIZOPUS ORYZAE HYDROLASE X-RAY DIFFRACTION 1.8 0.222 0.23600000000000002 MONOMERIC (AUTHOR) 18588504
Glucoamylase A N96A NO A 19.907 54.2% loop or irregular saturated GLC " β-cyclodextrin (βCD) C6 H12 O6 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O Saccharide SACCHARIDE 180.156 12 -3.2214 6 5 1 1 68.6428444368 110.38 KD 5100 23400 Fluorescence 25 5.5 -18300 -4.5882 2V8L None -0.877 Not in interface B7XC04 RHIZOPUS ORYZAE HYDROLASE X-RAY DIFFRACTION 1.8 0.222 0.23600000000000002 MONOMERIC (AUTHOR) 18588504
Glucoamylase A Y32A YES A 2.87226 27.2% bend no hbonds GLC " β-cyclodextrin (βCD) C6 H12 O6 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O Saccharide SACCHARIDE 180.156 12 -3.2214 6 5 1 1 68.6428444368 110.38 KD 5100 6000 Fluorescence 25 5.5 -900 -1.1765 2V8L None -0.233 Not in interface B7XC04 RHIZOPUS ORYZAE HYDROLASE X-RAY DIFFRACTION 1.8 0.222 0.23600000000000002 MONOMERIC (AUTHOR) 18588504
Glucoamylase A Y67A NO A 7.6811300000000005 7% extended strand no hbonds GLC " β-cyclodextrin (βCD) C6 H12 O6 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O Saccharide SACCHARIDE 180.156 12 -3.2214 6 5 1 1 68.6428444368 110.38 KD 5100 10200 Fluorescence 25 5.5 -5100 -2 2V8L None -3.367 Not in interface B7XC04 RHIZOPUS ORYZAE HYDROLASE X-RAY DIFFRACTION 1.8 0.222 0.23600000000000002 MONOMERIC (AUTHOR) 18588504
Glucoamylase A Y83A NO A 17.2762 14.9% extended strand saturated GLC " β-cyclodextrin (βCD) C6 H12 O6 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O Saccharide SACCHARIDE 180.156 12 -3.2214 6 5 1 1 68.6428444368 110.38 KD 5100 15400 Fluorescence 25 5.5 -10300 -3.0196 2V8L None -2.967 Not in interface B7XC04 RHIZOPUS ORYZAE HYDROLASE X-RAY DIFFRACTION 1.8 0.222 0.23600000000000002 MONOMERIC (AUTHOR) 18588504
Glucoamylase A Y93A NO A 12.6594 36.3% extended strand no hbonds GLC " β-cyclodextrin (βCD) C6 H12 O6 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O Saccharide SACCHARIDE 180.156 12 -3.2214 6 5 1 1 68.6428444368 110.38 KD 5100 14900 Fluorescence 25 5.5 -9800 -2.9216 2V8L None -2.121 Not in interface B7XC04 RHIZOPUS ORYZAE HYDROLASE X-RAY DIFFRACTION 1.8 0.222 0.23600000000000002 MONOMERIC (AUTHOR) 18588504
Glucoamylase A Y94A NO A 15.7861 46.4% extended strand no hbonds GLC " β-cyclodextrin (βCD) C6 H12 O6 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O Saccharide SACCHARIDE 180.156 12 -3.2214 6 5 1 1 68.6428444368 110.38 KD 5100 12700 Fluorescence 25 5.5 -7600 -2.4902 2V8L None -2.135 Not in interface B7XC04 RHIZOPUS ORYZAE HYDROLASE X-RAY DIFFRACTION 1.8 0.222 0.23600000000000002 MONOMERIC (AUTHOR) 18588504
Glucoamylase A E68A YES A 2.55512 2.2% extended strand unsaturated GLC " Maltoheptaose (G7) C6 H12 O6 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O Saccharide SACCHARIDE 180.156 12 -3.2214 6 5 1 1 68.6428444368 110.38 KD 1400 6800 Saturation-binding 25 5.5 -5400 -4.8571 2V8L None -0.952 Not in interface B7XC04 RHIZOPUS ORYZAE HYDROLASE X-RAY DIFFRACTION 2.3 0.23800000000000002 0.28 MONOMERIC (AUTHOR) 18588504
Glucoamylase A F58A YES A 3.55769 18.9% extended strand no hbonds GLC " Maltoheptaose (G7) C6 H12 O6 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O Saccharide SACCHARIDE 180.156 12 -3.2214 6 5 1 1 68.6428444368 110.38 KD 1400 4600 Saturation-binding 25 5.5 -3200 -3.2857 2V8L None -2.074 Not in interface B7XC04 RHIZOPUS ORYZAE HYDROLASE X-RAY DIFFRACTION 2.3 0.23800000000000002 0.28 MONOMERIC (AUTHOR) 18588504
Glucoamylase A K34A YES A 2.55955 0.2% loop or irregular no hbonds GLC " Maltoheptaose (G7) C6 H12 O6 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O Saccharide SACCHARIDE 180.156 12 -3.2214 6 5 1 1 68.6428444368 110.38 KD 1400 5200 Saturation-binding 25 5.5 -3800 -3.7143 2V8L None -1.365 Not in interface B7XC04 RHIZOPUS ORYZAE HYDROLASE X-RAY DIFFRACTION 2.3 0.23800000000000002 0.28 MONOMERIC (AUTHOR) 18588504
Glucoamylase A N101A NO A 23.2118 23.7% loop or irregular unsaturated GLC " Maltoheptaose (G7) C6 H12 O6 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O Saccharide SACCHARIDE 180.156 12 -3.2214 6 5 1 1 68.6428444368 110.38 KD 1400 2900 Saturation-binding 25 5.5 -1500 -2.0714 2V8L None -1.417 Not in interface B7XC04 RHIZOPUS ORYZAE HYDROLASE X-RAY DIFFRACTION 2.3 0.23800000000000002 0.28 MONOMERIC (AUTHOR) 18588504
Glucoamylase A N29A YES A 2.81149 32.4% loop or irregular no hbonds GLC " Maltoheptaose (G7) C6 H12 O6 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O Saccharide SACCHARIDE 180.156 12 -3.2214 6 5 1 1 68.6428444368 110.38 KD 1400 8100 Saturation-binding 25 5.5 -6700 -5.7857 2V8L None -0.714 Not in interface B7XC04 RHIZOPUS ORYZAE HYDROLASE X-RAY DIFFRACTION 2.3 0.23800000000000002 0.28 MONOMERIC (AUTHOR) 18588504
Glucoamylase A N50A NO A 19.3745 74.7% h-bonded turn saturated GLC " Maltoheptaose (G7) C6 H12 O6 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O Saccharide SACCHARIDE 180.156 12 -3.2214 6 5 1 1 68.6428444368 110.38 KD 1400 13600 Saturation-binding 25 5.5 -12200 -9.7143 2V8L None -1.168 Not in interface B7XC04 RHIZOPUS ORYZAE HYDROLASE X-RAY DIFFRACTION 2.3 0.23800000000000002 0.28 MONOMERIC (AUTHOR) 18588504
Glucoamylase A N96A NO A 19.5079 54.1% loop or irregular saturated GLC " Maltoheptaose (G7) C6 H12 O6 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O Saccharide SACCHARIDE 180.156 12 -3.2214 6 5 1 1 68.6428444368 110.38 KD 1400 1600 Saturation-binding 25 5.5 -200 -1.1429 2V8L None -0.661 Not in interface B7XC04 RHIZOPUS ORYZAE HYDROLASE X-RAY DIFFRACTION 2.3 0.23800000000000002 0.28 MONOMERIC (AUTHOR) 18588504
Glucoamylase A W47A NO A 22.7302 30.7% loop or irregular saturated GLC " Maltoheptaose (G7) C6 H12 O6 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O Saccharide SACCHARIDE 180.156 12 -3.2214 6 5 1 1 68.6428444368 110.38 KD 1400 4400 Saturation-binding 25 5.5 -3000 -3.1429 2V8L None -2.978 Not in interface B7XC04 RHIZOPUS ORYZAE HYDROLASE X-RAY DIFFRACTION 2.3 0.23800000000000002 0.28 MONOMERIC (AUTHOR) 18588504
Glucoamylase A Y32A YES A 2.6630599999999998 10.3% bend no hbonds GLC " Maltoheptaose (G7) C6 H12 O6 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O Saccharide SACCHARIDE 180.156 12 -3.2214 6 5 1 1 68.6428444368 110.38 KD 1400 800 Saturation-binding 25 5.5 600 1.750 2V8L None -0.479 Not in interface B7XC04 RHIZOPUS ORYZAE HYDROLASE X-RAY DIFFRACTION 2.3 0.23800000000000002 0.28 MONOMERIC (AUTHOR) 18588504
Glucoamylase A Y67A NO A 7.57252 10.1% extended strand saturated GLC " Maltoheptaose (G7) C6 H12 O6 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O Saccharide SACCHARIDE 180.156 12 -3.2214 6 5 1 1 68.6428444368 110.38 KD 1400 6500 Saturation-binding 25 5.5 -5100 -4.6429 2V8L None -3.258 Not in interface B7XC04 RHIZOPUS ORYZAE HYDROLASE X-RAY DIFFRACTION 2.3 0.23800000000000002 0.28 MONOMERIC (AUTHOR) 18588504
Glucoamylase A Y83A NO A 17.3772 13.9% extended strand no hbonds GLC " Maltoheptaose (G7) C6 H12 O6 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O Saccharide SACCHARIDE 180.156 12 -3.2214 6 5 1 1 68.6428444368 110.38 KD 1400 7100 Saturation-binding 25 5.5 -5700 -5.0714 2V8L None -2.699 Not in interface B7XC04 RHIZOPUS ORYZAE HYDROLASE X-RAY DIFFRACTION 2.3 0.23800000000000002 0.28 MONOMERIC (AUTHOR) 18588504
Glucoamylase A Y93A NO A 12.1689 20.1% extended strand no hbonds GLC " Maltoheptaose (G7) C6 H12 O6 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O Saccharide SACCHARIDE 180.156 12 -3.2214 6 5 1 1 68.6428444368 110.38 KD 1400 2700 Saturation-binding 25 5.5 -1300 -1.9286 2V8L None -2.285 Not in interface B7XC04 RHIZOPUS ORYZAE HYDROLASE X-RAY DIFFRACTION 2.3 0.23800000000000002 0.28 MONOMERIC (AUTHOR) 18588504
Glucoamylase A Y94A NO A 15.6347 50.3% extended strand no hbonds GLC " Maltoheptaose (G7) C6 H12 O6 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O Saccharide SACCHARIDE 180.156 12 -3.2214 6 5 1 1 68.6428444368 110.38 KD 1400 3500 Saturation-binding 25 5.5 -2100 -2.50 2V8L None -2.145 Not in interface B7XC04 RHIZOPUS ORYZAE HYDROLASE X-RAY DIFFRACTION 2.3 0.23800000000000002 0.28 MONOMERIC (AUTHOR) 18588504
Soluble acetylcholine receptor C190A/C191A NO A 7.272869999999999 nan nan nan GNT " (-)-GALANTHAMINE C17 H21 N O3 C[N@@]1CC[C@@]23C=C[C@@H](C[C@@H]2Oc4c3c(ccc4OC)C1)O Bound ligand NON-POLYMER 287.354 21 1.6984 4 1 1 4 124.519827767 41.93 KD 1300 2100 Radioligand Competition NR 7 -800 -1.6154 2PH9 None NA Not in interface Q8WSF8 APLYSIA CALIFORNICA CHOLINE-BINDING PROTEIN X-RAY DIFFRACTION 2.88 0.205 0.237 PENTAMERIC (AUTHOR) 17481657
3-phosphoshikimate 1-carboxyvinyltransferase P101L NO A 8.23868 No reference PDB No reference PDB No reference PDB GPJ " Glyphosate C3 H9 N O5 P C(C(=O)O)[NH2+]CP(=O)(O)O Bound ligand NON-POLYMER 170.081 10 -2.2304 2 4 4 0 57.0261612132 111.44 Ki 400 66000 Kinetic 25 7.5 -65600 -165 None 2QFU NA Not in interface P0A6D3 ESCHERICHIA COLI TRANSFERASE X-RAY DIFFRACTION 1.6 0.149 0.16899999999999998 MONOMERIC (AUTHOR) 17855366
3-phosphoshikimate 1-carboxyvinyltransferase P101S NO A 7.74414 5.2% alpha helix no hbonds GPJ " Glyphosate C3 H9 N O5 P C(C(=O)O)[NH2+]CP(=O)(O)O Bound ligand NON-POLYMER 170.081 10 -2.2304 2 4 4 0 57.0261612132 111.44 Ki 300 3000 Kinetic NR 7.5 -2700 -10 1G6S 2QFT -2.706 Not in interface P0A6D3 ESCHERICHIA COLI TRANSFERASE X-RAY DIFFRACTION 1.5 0.149 0.171 MONOMERIC (AUTHOR) 19211556
3-phosphoshikimate 1-carboxyvinyltransferase P101S NO A 8.78585 No reference PDB No reference PDB No reference PDB GPJ " Glyphosate C3 H9 N O5 P C(C(=O)O)[NH2+]CP(=O)(O)O Bound ligand NON-POLYMER 170.081 10 -2.2304 2 4 4 0 57.0261612132 111.44 Ki 400 5500 Kinetic 25 7.5 -5100 -13.750 None 2QFT NA Not in interface P0A6D3 ESCHERICHIA COLI TRANSFERASE X-RAY DIFFRACTION 1.55 0.156 0.179 MONOMERIC (AUTHOR) 17855366
3-phosphoshikimate 1-carboxyvinyltransferase S101A NO A 8.78585 7.5% alpha helix no hbonds GPJ " Glyphosate C3 H9 N O5 P C(C(=O)O)[NH2+]CP(=O)(O)O Bound ligand NON-POLYMER 170.081 10 -2.2304 2 4 4 0 57.0261612132 111.44 Ki 5500 19000 Kinetic 25 7.5 -13500 -3.4545 2QFT None -0.401 Not in interface P0A6D3 ESCHERICHIA COLI TRANSFERASE X-RAY DIFFRACTION 1.55 0.156 0.179 MONOMERIC (AUTHOR) 17855366
3-phosphoshikimate 1-carboxyvinyltransferase S101G NO A 8.78585 7.5% alpha helix no hbonds GPJ " Glyphosate C3 H9 N O5 P C(C(=O)O)[NH2+]CP(=O)(O)O Bound ligand NON-POLYMER 170.081 10 -2.2304 2 4 4 0 57.0261612132 111.44 Ki 5500 12000 Kinetic 25 7.5 -6500 -2.1818 2QFT None -0.975 Not in interface P0A6D3 ESCHERICHIA COLI TRANSFERASE X-RAY DIFFRACTION 1.55 0.156 0.179 MONOMERIC (AUTHOR) 17855366
3-phosphoshikimate 1-carboxyvinyltransferase T97I YES A 3.81661 3.6% alpha helix no hbonds GPJ " Glyphosate C3 H9 N O5 P C(C(=O)O)[NH2+]CP(=O)(O)O Bound ligand NON-POLYMER 170.081 10 -2.2304 2 4 4 0 57.0261612132 111.44 Ki 300 90000 Kinetic NR 7.5 -89700 -300 1G6S 3FJZ 0.53 Not in interface P0A6D3 ESCHERICHIA COLI TRANSFERASE X-RAY DIFFRACTION 1.5 0.149 0.171 MONOMERIC (AUTHOR) 19211556
3-phosphoshikimate 1-carboxyvinyltransferase T97I/P101S YES A 3.81661 nan nan nan GPJ " Glyphosate C3 H9 N O5 P C(C(=O)O)[NH2+]CP(=O)(O)O Bound ligand NON-POLYMER 170.081 10 -2.2304 2 4 4 0 57.0261612132 111.44 Ki 300 2420000 Kinetic NR 7.5 -2419700 -8066.6667 1G6S 3FK1 NA Not in interface P0A6D3 ESCHERICHIA COLI TRANSFERASE X-RAY DIFFRACTION 1.5 0.149 0.171 MONOMERIC (AUTHOR) 19211556
GLUTATHIONE S-TRANSFERASE 28 KDA R21L NO A 9.93524 0.1% alpha helix no hbonds GSH " GSH C10 H17 N3 O6 S C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N Bound ligand NON-POLYMER 307.323 20 -2.2061 6 6 11 0 119.85296769 158.82 KD 22000 285000 Fluorimetry 20 NR -263000 -12.9545 2CA8 2CAQ -0.829 Not in interface P30114 SCHISTOSOMA HAEMATOBIUM TRANSFERASE X-RAY DIFFRACTION 2.49 0.203 0.264 DIMERIC (AUTHOR) 16777141
GLUTATHIONE S-TRANSFERASE 28 KDA R21L NO A 9.93524 0.1% alpha helix no hbonds GSH " GSH C10 H17 N3 O6 S C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N Bound ligand NON-POLYMER 307.323 20 -2.2061 6 6 11 0 119.85296769 158.82 KD 50000 250000 Rapid mixing 20 NR -200000 -5 2CA8 2CAQ -0.829 Not in interface P30114 SCHISTOSOMA HAEMATOBIUM TRANSFERASE X-RAY DIFFRACTION 2.49 0.203 0.264 DIMERIC (AUTHOR) 16777141
GLUTATHIONE S-TRANSFERASE 28 KDA R21Q NO A 9.93524 0.1% alpha helix no hbonds GSH " GSH C10 H17 N3 O6 S C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N Bound ligand NON-POLYMER 307.323 20 -2.2061 6 6 11 0 119.85296769 158.82 KD 22000 21000 Fluorimetry 20 NR 1000 1.0476 2CA8 None -1.714 Not in interface P30114 SCHISTOSOMA HAEMATOBIUM TRANSFERASE X-RAY DIFFRACTION 2.49 0.203 0.264 DIMERIC (AUTHOR) 16777141
GLUTATHIONE S-TRANSFERASE 28 KDA Y10F YES A 3.10258 1.8% extended strand saturated GSH " GSH C10 H17 N3 O6 S C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N Bound ligand NON-POLYMER 307.323 20 -2.2061 6 6 11 0 119.85296769 158.82 KD 22000 21000 Fluorimetry 20 NR 1000 1.0476 2CA8 2F8F -1.224 Not in interface P30114 SCHISTOSOMA HAEMATOBIUM TRANSFERASE X-RAY DIFFRACTION 2.49 0.203 0.264 DIMERIC (AUTHOR) 16777141
Glutathione S-transferase A1 I219A NO A 6.0982 0.6% alpha helix no hbonds GTX " S-hexylglutathione C16 H30 N3 O6 S CCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+] Bound ligand NON-POLYMER 392.491 26 -0.5392 5 5 17 0 157.010663738 160.44 KD 70 1300 ITC 25 6.5 -1230 -18.5714 1K3L 1YDK -2.857 Not in interface P08263 HOMO SAPIENS TRANSFERASE X-RAY DIFFRACTION 1.5 0.158 0.24100000000000002 DIMERIC (AUTHOR) 15893769
GLUTATHIONE S-TRANSFERASE 28 KDA R21L NO A 9.84682 0.1% alpha helix no hbonds GTX " S-hexylglutathione C16 H30 N3 O6 S CCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+] Bound ligand NON-POLYMER 392.491 26 -0.5392 5 5 17 0 157.010663738 160.44 KD 4700 10700 Fluorimetry 20 NR -6000 -2.2766 2C80 None -0.927 Not in interface P30114 SCHISTOSOMA HAEMATOBIUM TRANSFERASE X-RAY DIFFRACTION 2.3 0.188 0.24600000000000002 DIMERIC (AUTHOR) 16777141
GLUTATHIONE S-TRANSFERASE 28 KDA R21Q NO A 9.84682 0.1% alpha helix no hbonds GTX " S-hexylglutathione C16 H30 N3 O6 S CCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+] Bound ligand NON-POLYMER 392.491 26 -0.5392 5 5 17 0 157.010663738 160.44 KD 4700 1600 Fluorimetry 20 NR 3100 2.9375 2C80 None -1.658 Not in interface P30114 SCHISTOSOMA HAEMATOBIUM TRANSFERASE X-RAY DIFFRACTION 2.3 0.188 0.24600000000000002 DIMERIC (AUTHOR) 16777141
Phenylethanolamine N-methyltransferase K57A YES A 3.3709300000000004 0.6% alpha helix no hbonds HNT " [(3R)-7-NITRO-1,2,3,4-TETRAHYDROISOQUINOLIN- 3-YL]METHANOL C10 H12 N2 O3 c1cc2c(cc1[N+](=O)[O-])CN[C@H](C2)CO Bound ligand NON-POLYMER 208.214 15 0.3085 4 2 2 2 86.8824120819 75.4 Ki 17 145 Kinetic 30 8 -128 -8.5294 2G70 None -1.187 Not in interface P11086 HOMO SAPIENS TRANSFERASE X-RAY DIFFRACTION 2.4 0.24 0.285 MONOMERIC (AUTHOR) 17845018
Proline dehydrogenase S540A YES A 3.06759 0% extended strand no hbonds HYP " 4-HYDROXYPROLINE C5 H9 N O3 C1[C@H](CN[C@@H]1C(=O)O)O Amino Acid L-PEPTIDE LINKING 131.13 9 -1.2062 3 3 1 1 52.4930401199 69.56 Km 190000000 310000000 Kinetic 25 NR -120000000 -1.6316 3E2Q None -0.911 Not in interface P09546 ESCHERICHIA COLI OXIDOREDUCTASE X-RAY DIFFRACTION 1.75 0.201 0.228 MONOMERIC (AUTHOR) 19140736
Proline dehydrogenase Y540S YES A 3.06759 No reference PDB No reference PDB No reference PDB HYP " 4-HYDROXYPROLINE C5 H9 N O3 C1[C@H](CN[C@@H]1C(=O)O)O Amino Acid L-PEPTIDE LINKING 131.13 9 -1.2062 3 3 1 1 52.4930401199 69.56 Km 750000000 190000000 Kinetic 25 NR 560000000 3.9474 None 3E2Q NA Not in interface P09546 ESCHERICHIA COLI OXIDOREDUCTASE X-RAY DIFFRACTION 1.75 0.201 0.228 MONOMERIC (AUTHOR) 19140736
EPSIN L6E NO A 7.91822 74.8% alpha helix no hbonds I3P " D-MYO-INOSITOL-1,4,5-TRIPHOSPHATE C6 H15 O15 P3 [C@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O Bound ligand NON-POLYMER 420.096 24 -3.4836 9 9 6 1 132.695701928 260.97 KD 3600 5300 ITC 10 7.4 -1700 -1.4722 1H0A None 0.136 Not in interface O88339 RATTUS NORVEGICUS ENDOCYTOSIS X-RAY DIFFRACTION 1.7 0.185 0.228 MONOMERIC (AUTHOR) 12353027
EPSIN L6E/I13D NO A 7.91822 nan nan nan I3P " D-MYO-INOSITOL-1,4,5-TRIPHOSPHATE C6 H15 O15 P3 [C@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O Bound ligand NON-POLYMER 420.096 24 -3.4836 9 9 6 1 132.695701928 260.97 KD 3600 27000 ITC 10 7.4 -23400 -7.50 1H0A None NA Not in interface O88339 RATTUS NORVEGICUS ENDOCYTOSIS X-RAY DIFFRACTION 1.7 0.185 0.228 MONOMERIC (AUTHOR) 12353027
EPSIN L6Q NO A 7.91822 74.8% alpha helix no hbonds I3P " D-MYO-INOSITOL-1,4,5-TRIPHOSPHATE C6 H15 O15 P3 [C@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O Bound ligand NON-POLYMER 420.096 24 -3.4836 9 9 6 1 132.695701928 260.97 KD 3600 3000 ITC 10 7.4 600 1.20 1H0A None 0.094 Not in interface O88339 RATTUS NORVEGICUS ENDOCYTOSIS X-RAY DIFFRACTION 1.7 0.185 0.228 MONOMERIC (AUTHOR) 12353027
Phenylethanolamine N-methyltransferase D267A YES A 3.55407 0.9% residue in isolated beta-bridge unsaturated IDI " 7-iodo-1,2,3,4-tetrahydro-isoquinoline C9 H10 I N c1cc2c(cc1I)CNCC2 Bound ligand NON-POLYMER 259.087 11 1.785 1 1 0 2 80.3320986138 12.03 Ki 40 67000 Kinetic 30 8 -66960 -1675 1N7J None -1.095 Not in interface P11086 HOMO SAPIENS TRANSFERASE X-RAY DIFFRACTION 2.7 0.23199999999999998 0.268 MONOMERIC (AUTHOR) 16279783
Phenylethanolamine N-methyltransferase E219A YES A 3.04777 2% loop or irregular unsaturated IDI " 7-iodo-1,2,3,4-tetrahydro-isoquinoline C9 H10 I N c1cc2c(cc1I)CNCC2 Bound ligand NON-POLYMER 259.087 11 1.785 1 1 0 2 80.3320986138 12.03 Ki 40 17900 Kinetic 30 8 -17860 -447.50 1N7J None -3.014 Not in interface P11086 HOMO SAPIENS TRANSFERASE X-RAY DIFFRACTION 2.7 0.23199999999999998 0.268 MONOMERIC (AUTHOR) 16279783
Phenylethanolamine N-methyltransferase K57A YES A 4.13794 2.9% alpha helix unsaturated IDI " 7-iodo-1,2,3,4-tetrahydro-isoquinoline C9 H10 I N c1cc2c(cc1I)CNCC2 Bound ligand NON-POLYMER 259.087 11 1.785 1 1 0 2 80.3320986138 12.03 Ki 40 740 Kinetic 30 8 -700 -18.50 1N7J None -1.198 Not in interface P11086 HOMO SAPIENS TRANSFERASE X-RAY DIFFRACTION 2.7 0.23199999999999998 0.268 MONOMERIC (AUTHOR) 16279783
Phenylethanolamine N-methyltransferase V53A YES A 3.7502 1.2% alpha helix no hbonds IDI " 7-iodo-1,2,3,4-tetrahydro-isoquinoline C9 H10 I N c1cc2c(cc1I)CNCC2 Bound ligand NON-POLYMER 259.087 11 1.785 1 1 0 2 80.3320986138 12.03 Ki 40 130 Kinetic 30 8 -90 -3.250 1N7J None -2.279 Not in interface P11086 HOMO SAPIENS TRANSFERASE X-RAY DIFFRACTION 2.7 0.23199999999999998 0.268 MONOMERIC (AUTHOR) 16279783
RTX toxin RtxA C140A NO A 11.1612 31.2% bend saturated IHP " Inositol hexakisphosphate(InsP6) C6 H18 O24 P6 C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O Bound ligand NON-POLYMER 660.035 36 -3.1326 12 12 12 1 197.067870897 400.56 KD 1300 2212 SPR 25 7.4 -912 -1.7015 3EEB None -0.749 Not in interface Q9KS12 VIBRIO CHOLERAE TOXIN X-RAY DIFFRACTION 2.1 0.19899999999999998 0.243 MONOMERIC (AUTHOR) 18845756
RTX toxin RtxA D178A NO A 6.91135 47.4% loop or irregular saturated IHP " Inositol hexakisphosphate(InsP6) C6 H18 O24 P6 C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O Bound ligand NON-POLYMER 660.035 36 -3.1326 12 12 12 1 197.067870897 400.56 KD 1300 19750 SPR 25 7.4 -18450 -15.1923 3EEB None -0.006 Not in interface Q9KS12 VIBRIO CHOLERAE TOXIN X-RAY DIFFRACTION 2.1 0.19899999999999998 0.243 MONOMERIC (AUTHOR) 18845756
RTX toxin RtxA D178N NO A 6.91135 47.4% loop or irregular saturated IHP " Inositol hexakisphosphate(InsP6) C6 H18 O24 P6 C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O Bound ligand NON-POLYMER 660.035 36 -3.1326 12 12 12 1 197.067870897 400.56 KD 1300 2632 SPR 25 7.4 -1332 -2.0246 3EEB None -0.36 Not in interface Q9KS12 VIBRIO CHOLERAE TOXIN X-RAY DIFFRACTION 2.1 0.19899999999999998 0.243 MONOMERIC (AUTHOR) 18845756
RTX toxin RtxA D191A NO A 12.5882 75.4% loop or irregular saturated IHP " Inositol hexakisphosphate(InsP6) C6 H18 O24 P6 C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O Bound ligand NON-POLYMER 660.035 36 -3.1326 12 12 12 1 197.067870897 400.56 KD 1300 2149 SPR 25 7.4 -849 -1.6531 3EEB None -0.504 Not in interface Q9KS12 VIBRIO CHOLERAE TOXIN X-RAY DIFFRACTION 2.1 0.19899999999999998 0.243 MONOMERIC (AUTHOR) 18845756
RTX toxin RtxA E179A NO A 9.83263 92.6% h-bonded turn saturated IHP " Inositol hexakisphosphate(InsP6) C6 H18 O24 P6 C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O Bound ligand NON-POLYMER 660.035 36 -3.1326 12 12 12 1 197.067870897 400.56 KD 1300 1155 SPR 25 7.4 145 1.1255 3EEB None -0.138 Not in interface Q9KS12 VIBRIO CHOLERAE TOXIN X-RAY DIFFRACTION 2.1 0.19899999999999998 0.243 MONOMERIC (AUTHOR) 18845756
RTX toxin RtxA H134A YES A 4.018759999999999 3.9% extended strand saturated IHP " Inositol hexakisphosphate(InsP6) C6 H18 O24 P6 C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O Bound ligand NON-POLYMER 660.035 36 -3.1326 12 12 12 1 197.067870897 400.56 KD 1300 5356 SPR 25 7.4 -4056 -4.120 3EEB None -2.036 Not in interface Q9KS12 VIBRIO CHOLERAE TOXIN X-RAY DIFFRACTION 2.1 0.19899999999999998 0.243 MONOMERIC (AUTHOR) 18845756
RTX toxin RtxA R182Q YES A 3.5211300000000003 27.4% loop or irregular unsaturated IHP " Inositol hexakisphosphate(InsP6) C6 H18 O24 P6 C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O Bound ligand NON-POLYMER 660.035 36 -3.1326 12 12 12 1 197.067870897 400.56 KD 1300 13270 SPR 25 7.4 -11970 -10.2077 3EEB None -0.299 Not in interface Q9KS12 VIBRIO CHOLERAE TOXIN X-RAY DIFFRACTION 2.1 0.19899999999999998 0.243 MONOMERIC (AUTHOR) 18845756
RTX toxin RtxA R29Q YES A 2.9192400000000003 53.3% bend no hbonds IHP " Inositol hexakisphosphate(InsP6) C6 H18 O24 P6 C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O Bound ligand NON-POLYMER 660.035 36 -3.1326 12 12 12 1 197.067870897 400.56 KD 1300 7209 SPR 25 7.4 -5909 -5.5454 3EEB None -0.431 Not in interface Q9KS12 VIBRIO CHOLERAE TOXIN X-RAY DIFFRACTION 2.1 0.19899999999999998 0.243 MONOMERIC (AUTHOR) 18845756
RTX toxin RtxA W192A NO A 10.4183 40.7% extended strand saturated IHP " Inositol hexakisphosphate(InsP6) C6 H18 O24 P6 C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O Bound ligand NON-POLYMER 660.035 36 -3.1326 12 12 12 1 197.067870897 400.56 KD 1300 9333 SPR 25 7.4 -8033 -7.1792 3EEB None -2.413 Not in interface Q9KS12 VIBRIO CHOLERAE TOXIN X-RAY DIFFRACTION 2.1 0.19899999999999998 0.243 MONOMERIC (AUTHOR) 18845756
RTX toxin RtxA W192F NO A 10.4183 40.7% extended strand saturated IHP " Inositol hexakisphosphate(InsP6) C6 H18 O24 P6 C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O Bound ligand NON-POLYMER 660.035 36 -3.1326 12 12 12 1 197.067870897 400.56 KD 1300 2005 SPR 25 7.4 -705 -1.5423 3EEB None -1.783 Not in interface Q9KS12 VIBRIO CHOLERAE TOXIN X-RAY DIFFRACTION 2.1 0.19899999999999998 0.243 MONOMERIC (AUTHOR) 18845756
Epidermal growth factor receptor G719S YES A 3.6070900000000004 3.6% extended strand no hbonds IRE " 3-CHLORO-4-FLUORO-N-[(4Z)-7-METHOXY-6-(3- MORPHOLIN-4-YLPROPOXY)QUINAZOLIN-4(1H)-YLIDENE]ANILINE (gefitinib) C22 H24 Cl F N4 O3 COc1cc2c(cc1OCCCN3CCOCC3)/C(=N/c4ccc(c(c4)Cl)F)/N=CN2 Bound ligand NON-POLYMER 446.902 31 3.2156 6 1 7 4 183.987757055 71.97 KD 14.20 31.90 Fluorescence Quenching NR 7.5 -17.70 -2.2465 2ITY 2ITO -0.402 Not in interface P00533 HOMO SAPIENS TRANSFERASE X-RAY DIFFRACTION 3.42 0.21100000000000002 0.26 MONOMERIC (AUTHOR) 22349823
Epidermal growth factor receptor G719S/T790M YES A 2.88815 nan nan nan IRE " 3-CHLORO-4-FLUORO-N-[(4Z)-7-METHOXY-6-(3- MORPHOLIN-4-YLPROPOXY)QUINAZOLIN-4(1H)-YLIDENE]ANILINE (gefitinib) C22 H24 Cl F N4 O3 COc1cc2c(cc1OCCCN3CCOCC3)/C(=N/c4ccc(c(c4)Cl)F)/N=CN2 Bound ligand NON-POLYMER 446.902 31 3.2156 6 1 7 4 183.987757055 71.97 KD 14.20 31.90 Fluorescence Quenching NR 7.5 -17.70 -2.2465 2ITY 3UG2 NA Not in interface P00533 HOMO SAPIENS TRANSFERASE X-RAY DIFFRACTION 3.42 0.21100000000000002 0.26 MONOMERIC (AUTHOR) 22349823
Angiotensin-converting enzyme, somatic isoform E376D NO A 6.29111 53.4% alpha helix unsaturated KAF " N-{(5S)-4,4-dihydroxy-6-phenyl-5-[(phenylcarbonyl)amino]hexanoyl}- L-phenylalanine C28 H30 N2 O6 c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)CCC([C@H](Cc2ccccc2)NC(=O)c3ccccc3)(O)O Bound ligand NON-POLYMER 490.548 36 2.3009 5 5 14 3 209.1620046 135.96 Ki 830 2400 Kinetics 25 6.8 -1570 -2.8916 3BKK None -0.577 Not in interface P12821 HOMO SAPIENS HYDROLASE X-RAY DIFFRACTION 2.17 0.20199999999999999 0.251 MONOMERIC (AUTHOR) 18457420
Angiotensin-converting enzyme, somatic isoform F391Y YES A 3.4543 4.3% alpha helix no hbonds KAF " N-{(5S)-4,4-dihydroxy-6-phenyl-5-[(phenylcarbonyl)amino]hexanoyl}- L-phenylalanine C28 H30 N2 O6 c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)CCC([C@H](Cc2ccccc2)NC(=O)c3ccccc3)(O)O Bound ligand NON-POLYMER 490.548 36 2.3009 5 5 14 3 209.1620046 135.96 Ki 830 3900 Kinetics 25 6.8 -3070 -4.6988 3BKK None -1.727 Not in interface P12821 HOMO SAPIENS HYDROLASE X-RAY DIFFRACTION 2.17 0.20199999999999999 0.251 MONOMERIC (AUTHOR) 18457420
Angiotensin-converting enzyme, somatic isoform V379S NO A 5.17258 26.3% alpha helix no hbonds KAF " N-{(5S)-4,4-dihydroxy-6-phenyl-5-[(phenylcarbonyl)amino]hexanoyl}- L-phenylalanine C28 H30 N2 O6 c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)CCC([C@H](Cc2ccccc2)NC(=O)c3ccccc3)(O)O Bound ligand NON-POLYMER 490.548 36 2.3009 5 5 14 3 209.1620046 135.96 Ki 830 810 Kinetics 25 6.8 20 1.0247 3BKK None -2.344 Not in interface P12821 HOMO SAPIENS HYDROLASE X-RAY DIFFRACTION 2.17 0.20199999999999999 0.251 MONOMERIC (AUTHOR) 18457420
Angiotensin-converting enzyme, somatic isoform V380T YES A 4.99479 25.3% alpha helix no hbonds KAF " N-{(5S)-4,4-dihydroxy-6-phenyl-5-[(phenylcarbonyl)amino]hexanoyl}- L-phenylalanine C28 H30 N2 O6 c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)CCC([C@H](Cc2ccccc2)NC(=O)c3ccccc3)(O)O Bound ligand NON-POLYMER 490.548 36 2.3009 5 5 14 3 209.1620046 135.96 Ki 830 1900 Kinetics 25 6.8 -1070 -2.2892 3BKK None -1.749 Not in interface P12821 HOMO SAPIENS HYDROLASE X-RAY DIFFRACTION 2.17 0.20199999999999999 0.251 MONOMERIC (AUTHOR) 18457420
Angiotensin-converting enzyme, somatic isoform V518T YES A 3.34706 5.2% loop or irregular no hbonds KAF " N-{(5S)-4,4-dihydroxy-6-phenyl-5-[(phenylcarbonyl)amino]hexanoyl}- L-phenylalanine C28 H30 N2 O6 c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)CCC([C@H](Cc2ccccc2)NC(=O)c3ccccc3)(O)O Bound ligand NON-POLYMER 490.548 36 2.3009 5 5 14 3 209.1620046 135.96 Ki 830 18100 Kinetics 25 6.8 -17270 -21.8072 3BKK None -1.742 Not in interface P12821 HOMO SAPIENS HYDROLASE X-RAY DIFFRACTION 2.17 0.20199999999999999 0.251 MONOMERIC (AUTHOR) 18457420
Glutamate receptor 2 L138T YES A 4.04713 No reference PDB No reference PDB No reference PDB KAI " 3-(CARBOXYMETHYL)-4-ISOPROPENYLPROLINE C10 H15 N O4 CC(=C)[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O Bound ligand NON-POLYMER 213.23 15 0.326 3 3 4 1 87.7896697598 86.63 KD 1940 160 Competition NR 7.3 1780 12.1250 None 1P1N NA Not in interface P19491 RATTUS NORVEGICUS MEMBRANE PROTEIN X-RAY DIFFRACTION 1.6 0.235 0.252 DIMERIC (AUTHOR) 12730367
Angiotensin-converting enzyme, somatic isoform D453E NO A 5.78444 25.8% alpha helix unsaturated KAW " N-{(5S)-4,4-dihydroxy-6-phenyl-5-[(phenylcarbonyl)amino]hexanoyl}- L-tryptophan C30 H31 N3 O6 c1ccc(cc1)C[C@@H](C(CCC(=O)N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)O)(O)O)NC(=O)c4ccccc4 Bound ligand NON-POLYMER 529.584 39 2.3003 5 6 14 4 225.052829552 151.75 Ki 679 618 Kinetics 25 6.8 61 1.0987 3BKL None -0.566 Not in interface P12821 HOMO SAPIENS HYDROLASE X-RAY DIFFRACTION 2.18 0.2 0.24 MONOMERIC (AUTHOR) 18457420
Angiotensin-converting enzyme, somatic isoform E376D NO A 5.955030000000001 32.3% alpha helix saturated KAW " N-{(5S)-4,4-dihydroxy-6-phenyl-5-[(phenylcarbonyl)amino]hexanoyl}- L-tryptophan C30 H31 N3 O6 c1ccc(cc1)C[C@@H](C(CCC(=O)N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)O)(O)O)NC(=O)c4ccccc4 Bound ligand NON-POLYMER 529.584 39 2.3003 5 6 14 4 225.052829552 151.75 Ki 679 2330 Kinetics 25 6.8 -1651 -3.4315 3BKL None -0.655 Not in interface P12821 HOMO SAPIENS HYDROLASE X-RAY DIFFRACTION 2.18 0.2 0.24 MONOMERIC (AUTHOR) 18457420
Angiotensin-converting enzyme, somatic isoform E403R NO A 7.2218100000000005 46.2% bend saturated KAW " N-{(5S)-4,4-dihydroxy-6-phenyl-5-[(phenylcarbonyl)amino]hexanoyl}- L-tryptophan C30 H31 N3 O6 c1ccc(cc1)C[C@@H](C(CCC(=O)N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)O)(O)O)NC(=O)c4ccccc4 Bound ligand NON-POLYMER 529.584 39 2.3003 5 6 14 4 225.052829552 151.75 Ki 679 240 Kinetics 25 6.8 439 2.8292 3BKL None 0.286 Not in interface P12821 HOMO SAPIENS HYDROLASE X-RAY DIFFRACTION 2.18 0.2 0.24 MONOMERIC (AUTHOR) 18457420
Angiotensin-converting enzyme, somatic isoform F391Y YES A 3.34869 4.3% alpha helix no hbonds KAW " N-{(5S)-4,4-dihydroxy-6-phenyl-5-[(phenylcarbonyl)amino]hexanoyl}- L-tryptophan C30 H31 N3 O6 c1ccc(cc1)C[C@@H](C(CCC(=O)N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)O)(O)O)NC(=O)c4ccccc4 Bound ligand NON-POLYMER 529.584 39 2.3003 5 6 14 4 225.052829552 151.75 Ki 679 4750 Kinetics 25 6.8 -4071 -6.9956 3BKL None -1.921 Not in interface P12821 HOMO SAPIENS HYDROLASE X-RAY DIFFRACTION 2.18 0.2 0.24 MONOMERIC (AUTHOR) 18457420
Angiotensin-converting enzyme, somatic isoform S516N NO A 5.69991 7.3% alpha helix no hbonds KAW " N-{(5S)-4,4-dihydroxy-6-phenyl-5-[(phenylcarbonyl)amino]hexanoyl}- L-tryptophan C30 H31 N3 O6 c1ccc(cc1)C[C@@H](C(CCC(=O)N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)O)(O)O)NC(=O)c4ccccc4 Bound ligand NON-POLYMER 529.584 39 2.3003 5 6 14 4 225.052829552 151.75 Ki 679 497 Kinetics 25 6.8 182 1.3662 3BKL None -0.857 Not in interface P12821 HOMO SAPIENS HYDROLASE X-RAY DIFFRACTION 2.18 0.2 0.24 MONOMERIC (AUTHOR) 18457420
Angiotensin-converting enzyme, somatic isoform T282S YES A 4.1024400000000005 1.7% loop or irregular no hbonds KAW " N-{(5S)-4,4-dihydroxy-6-phenyl-5-[(phenylcarbonyl)amino]hexanoyl}- L-tryptophan C30 H31 N3 O6 c1ccc(cc1)C[C@@H](C(CCC(=O)N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)O)(O)O)NC(=O)c4ccccc4 Bound ligand NON-POLYMER 529.584 39 2.3003 5 6 14 4 225.052829552 151.75 Ki 679 920 Kinetics 25 6.8 -241 -1.3549 3BKL None -1.479 Not in interface P12821 HOMO SAPIENS HYDROLASE X-RAY DIFFRACTION 2.18 0.2 0.24 MONOMERIC (AUTHOR) 18457420
Angiotensin-converting enzyme, somatic isoform V379S YES A 4.05374 21.5% alpha helix no hbonds KAW " N-{(5S)-4,4-dihydroxy-6-phenyl-5-[(phenylcarbonyl)amino]hexanoyl}- L-tryptophan C30 H31 N3 O6 c1ccc(cc1)C[C@@H](C(CCC(=O)N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)O)(O)O)NC(=O)c4ccccc4 Bound ligand NON-POLYMER 529.584 39 2.3003 5 6 14 4 225.052829552 151.75 Ki 679 64 Kinetics 25 6.8 615 10.6094 3BKL None -2.367 Not in interface P12821 HOMO SAPIENS HYDROLASE X-RAY DIFFRACTION 2.18 0.2 0.24 MONOMERIC (AUTHOR) 18457420
Angiotensin-converting enzyme, somatic isoform V379S/V380T YES A 4.05374 nan nan nan KAW " N-{(5S)-4,4-dihydroxy-6-phenyl-5-[(phenylcarbonyl)amino]hexanoyl}- L-tryptophan C30 H31 N3 O6 c1ccc(cc1)C[C@@H](C(CCC(=O)N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)O)(O)O)NC(=O)c4ccccc4 Bound ligand NON-POLYMER 529.584 39 2.3003 5 6 14 4 225.052829552 151.75 Ki 679 870 Kinetics 25 6.8 -191 -1.2813 3BKL None NA Not in interface P12821 HOMO SAPIENS HYDROLASE X-RAY DIFFRACTION 2.18 0.2 0.24 MONOMERIC (AUTHOR) 18457420
Angiotensin-converting enzyme, somatic isoform V380T YES A 4.62153 16.5% alpha helix no hbonds KAW " N-{(5S)-4,4-dihydroxy-6-phenyl-5-[(phenylcarbonyl)amino]hexanoyl}- L-tryptophan C30 H31 N3 O6 c1ccc(cc1)C[C@@H](C(CCC(=O)N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)O)(O)O)NC(=O)c4ccccc4 Bound ligand NON-POLYMER 529.584 39 2.3003 5 6 14 4 225.052829552 151.75 Ki 679 2650 Kinetics 25 6.8 -1971 -3.9028 3BKL None -1.904 Not in interface P12821 HOMO SAPIENS HYDROLASE X-RAY DIFFRACTION 2.18 0.2 0.24 MONOMERIC (AUTHOR) 18457420
Angiotensin-converting enzyme, somatic isoform V518T YES A 3.5857300000000003 7.4% loop or irregular no hbonds KAW " N-{(5S)-4,4-dihydroxy-6-phenyl-5-[(phenylcarbonyl)amino]hexanoyl}- L-tryptophan C30 H31 N3 O6 c1ccc(cc1)C[C@@H](C(CCC(=O)N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)O)(O)O)NC(=O)c4ccccc4 Bound ligand NON-POLYMER 529.584 39 2.3003 5 6 14 4 225.052829552 151.75 Ki 679 9740 Kinetics 25 6.8 -9061 -14.3446 3BKL None -1.685 Not in interface P12821 HOMO SAPIENS HYDROLASE X-RAY DIFFRACTION 2.18 0.2 0.24 MONOMERIC (AUTHOR) 18457420
HIV-1 protease subtype B V82A YES A 3.28459 49.8% bend no hbonds KI2 " 3-benzyloxycarbonylamino-2-hydroxy-4-phenyl-butyric acid C18 H19 N O5 c1ccc(cc1)C[C@@H]([C@H](C(=O)O)O)NC(=O)OCc2ccccc2 Bound ligand NON-POLYMER 329.347 24 1.8177 4 3 9 2 139.25306913 95.86 Ki 0.180 0.110 Kinetic NR NR 0.070 1.6364 1NH0 None -1.157 Not in interface P03367 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.03 0.13 0.165 TETRAMERIC (AUTHOR) 15056001
Aldose reductase T113A YES A 2.97327 0% loop or irregular no hbonds LDT " IDD594 C16 H12 Br F2 N O3 S c1cc(c(cc1F)OCC(=O)O)C(=S)NCc2ccc(cc2F)Br Bound ligand NON-POLYMER 416.237 24 3.5041 3 2 7 2 150.124827707 58.56 KD 93.050 703 ITC 25 8 -609.950 -7.5551 1US0 3LQL -0.712 Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 0.66 0.0936 0.1032 MONOMERIC (AUTHOR) 21185307
Aldose reductase T113C YES A 2.97327 0% loop or irregular no hbonds LDT " IDD594 C16 H12 Br F2 N O3 S c1cc(c(cc1F)OCC(=O)O)C(=S)NCc2ccc(cc2F)Br Bound ligand NON-POLYMER 416.237 24 3.5041 3 2 7 2 150.124827707 58.56 KD 93.050 7.120 ITC 25 8 85.930 13.0688 1US0 3LBO -0.482 Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 0.66 0.0936 0.1032 MONOMERIC (AUTHOR) 21185307
Aldose reductase T113S YES A 2.97327 0% loop or irregular no hbonds LDT " IDD594 C16 H12 Br F2 N O3 S c1cc(c(cc1F)OCC(=O)O)C(=S)NCc2ccc(cc2F)Br Bound ligand NON-POLYMER 416.237 24 3.5041 3 2 7 2 150.124827707 58.56 KD 93.050 498 ITC 25 8 -404.950 -5.3520 1US0 3LD5 -1.507 Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 0.66 0.0936 0.1032 MONOMERIC (AUTHOR) 21185307
Aldose reductase T113V YES A 2.97327 0% loop or irregular no hbonds LDT " IDD594 C16 H12 Br F2 N O3 S c1cc(c(cc1F)OCC(=O)O)C(=S)NCc2ccc(cc2F)Br Bound ligand NON-POLYMER 416.237 24 3.5041 3 2 7 2 150.124827707 58.56 KD 93.050 339 ITC 25 8 -245.950 -3.6432 1US0 3LZ5 0.075 Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 0.66 0.0936 0.1032 MONOMERIC (AUTHOR) 21185307
Dodecin E45A YES A 3.35322 40.8% extended strand unsaturated LFN " Lumiflavin C13 H12 N4 O2 Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C Bound ligand NON-POLYMER 256.26 19 0.25654 5 1 0 3 107.655620691 80.64 KD 17.570 9.930 Fluorescence NR 7.5 7.640 1.7694 2CCC None -1.434 Not in interface Q9HPW4 HALOBACTERIUM SALINARUM FLAVOPROTEIN X-RAY DIFFRACTION 1.7 0.184 0.20199999999999999 DODECAMERIC (AUTHOR) 16460756
Dodecin Q55A YES A 2.7529 36.9% extended strand unsaturated LFN " Lumiflavin C13 H12 N4 O2 Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C Bound ligand NON-POLYMER 256.26 19 0.25654 5 1 0 3 107.655620691 80.64 KD 17.570 3.10 Fluorescence NR 7.5 14.470 5.6677 2CCC None -0.606 -0.145 Q9HPW4 HALOBACTERIUM SALINARUM FLAVOPROTEIN X-RAY DIFFRACTION 1.7 0.184 0.20199999999999999 DODECAMERIC (AUTHOR) 16460756
protease I50V/V84I YES A 3.32295 nan nan nan LLG " 2-aminoethyl naphthalen-1-ylacetate C14 H15 N O2 c1ccc2c(c1)cccc2CC(=O)OCCN Bound ligand NON-POLYMER 229.274 17 1.8842 3 1 5 2 100.187794135 52.32 Ki 4500 41000 Kinetics NR 5.5 -36500 -9.1111 3BC4 None NA Not in interface P04587 HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 HYDROLASE X-RAY DIFFRACTION 1.82 0.187 0.24100000000000002 DIMERIC (AUTHOR) 18720485
protease I84V YES A 3.8680199999999996 No reference PDB No reference PDB No reference PDB LLG " 2-aminoethyl naphthalen-1-ylacetate C14 H15 N O2 c1ccc2c(c1)cccc2CC(=O)OCCN Bound ligand NON-POLYMER 229.274 17 1.8842 3 1 5 2 100.187794135 52.32 Ki 20000 4500 Kinetics NR 5.5 15500 4.4444 None 3BC4 NA Not in interface P04587 HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 HYDROLASE X-RAY DIFFRACTION 1.82 0.187 0.24100000000000002 DIMERIC (AUTHOR) 18720485
Dodecin E45A YES A 3.56851 43.8% extended strand unsaturated LUM " Lumichrome C12 H10 N4 O2 Cc1cc2c(cc1C)nc3c(n2)C(=O)NC(=O)N3 Bound ligand NON-POLYMER 242.233 18 -0.18736 4 2 0 3 100.726252536 91.5 KD 9.880 11.130 Fluorescence NR 7.5 -1.250 -1.1265 2CC7 None -1.242 Not in interface Q9HPW4 HALOBACTERIUM SALINARUM FLAVOPROTEIN X-RAY DIFFRACTION 1.8 0.184 0.21899999999999997 DODECAMERIC (AUTHOR) 16460756
Dodecin E45F YES A 3.56851 43.8% extended strand unsaturated LUM " Lumichrome C12 H10 N4 O2 Cc1cc2c(cc1C)nc3c(n2)C(=O)NC(=O)N3 Bound ligand NON-POLYMER 242.233 18 -0.18736 4 2 0 3 100.726252536 91.5 KD 9.880 23 Fluorescence NR 7.5 -13.120 -2.3279 2CC7 None -1.04 Not in interface Q9HPW4 HALOBACTERIUM SALINARUM FLAVOPROTEIN X-RAY DIFFRACTION 1.8 0.184 0.21899999999999997 DODECAMERIC (AUTHOR) 16460756
Dodecin E45H YES A 3.56851 43.8% extended strand unsaturated LUM " Lumichrome C12 H10 N4 O2 Cc1cc2c(cc1C)nc3c(n2)C(=O)NC(=O)N3 Bound ligand NON-POLYMER 242.233 18 -0.18736 4 2 0 3 100.726252536 91.5 KD 9.880 4.60 Fluorescence NR 7.5 5.280 2.1478 2CC7 None -1.056 Not in interface Q9HPW4 HALOBACTERIUM SALINARUM FLAVOPROTEIN X-RAY DIFFRACTION 1.8 0.184 0.21899999999999997 DODECAMERIC (AUTHOR) 16460756
Dodecin E45N YES A 3.56851 43.8% extended strand unsaturated LUM " Lumichrome C12 H10 N4 O2 Cc1cc2c(cc1C)nc3c(n2)C(=O)NC(=O)N3 Bound ligand NON-POLYMER 242.233 18 -0.18736 4 2 0 3 100.726252536 91.5 KD 9.880 8.70 Fluorescence NR 7.5 1.180 1.1356 2CC7 None -0.936 Not in interface Q9HPW4 HALOBACTERIUM SALINARUM FLAVOPROTEIN X-RAY DIFFRACTION 1.8 0.184 0.21899999999999997 DODECAMERIC (AUTHOR) 16460756
Dodecin E45Q YES A 3.56851 43.8% extended strand unsaturated LUM " Lumichrome C12 H10 N4 O2 Cc1cc2c(cc1C)nc3c(n2)C(=O)NC(=O)N3 Bound ligand NON-POLYMER 242.233 18 -0.18736 4 2 0 3 100.726252536 91.5 KD 9.880 3.30 Fluorescence NR 7.5 6.580 2.9939 2CC7 None -0.7 Not in interface Q9HPW4 HALOBACTERIUM SALINARUM FLAVOPROTEIN X-RAY DIFFRACTION 1.8 0.184 0.21899999999999997 DODECAMERIC (AUTHOR) 16460756
Dodecin Q55A YES A 2.69414 35% extended strand no hbonds LUM " Lumichrome C12 H10 N4 O2 Cc1cc2c(cc1C)nc3c(n2)C(=O)NC(=O)N3 Bound ligand NON-POLYMER 242.233 18 -0.18736 4 2 0 3 100.726252536 91.5 KD 9.880 237.30 Fluorescence NR 7.5 -227.420 -24.0182 2CC7 None -0.618 -0.163 Q9HPW4 HALOBACTERIUM SALINARUM FLAVOPROTEIN X-RAY DIFFRACTION 1.8 0.184 0.21899999999999997 DODECAMERIC (AUTHOR) 16460756
Phenylethanolamine N-methyltransferase D267A YES A 2.82369 1.8% residue in isolated beta-bridge unsaturated LY1 " 8,9-dichloro-2,3,4,5-tetrahydro-1h-benzo[c]azepine C10 H11 Cl2 N c1cc(c(c2c1CCCNC2)Cl)Cl Bound ligand NON-POLYMER 216.107 13 2.8773 1 1 0 2 88.0417350609 12.03 Ki 4.40 590 Kinetic 30 8 -585.60 -134.0909 1N7I None -1.059 Not in interface P11086 HOMO SAPIENS TRANSFERASE X-RAY DIFFRACTION 2.8 0.22699999999999998 0.281 MONOMERIC (AUTHOR) 16279783
Phenylethanolamine N-methyltransferase E219A YES A 3.7745 1.1% loop or irregular no hbonds LY1 " 8,9-dichloro-2,3,4,5-tetrahydro-1h-benzo[c]azepine C10 H11 Cl2 N c1cc(c(c2c1CCCNC2)Cl)Cl Bound ligand NON-POLYMER 216.107 13 2.8773 1 1 0 2 88.0417350609 12.03 Ki 4.40 3120 Kinetic 30 8 -3115.60 -709.0909 1N7I None -2.927 Not in interface P11086 HOMO SAPIENS TRANSFERASE X-RAY DIFFRACTION 2.8 0.22699999999999998 0.281 MONOMERIC (AUTHOR) 16279783
Phenylethanolamine N-methyltransferase K57A YES A 3.53617 1.8% alpha helix unsaturated LY1 " 8,9-dichloro-2,3,4,5-tetrahydro-1h-benzo[c]azepine C10 H11 Cl2 N c1cc(c(c2c1CCCNC2)Cl)Cl Bound ligand NON-POLYMER 216.107 13 2.8773 1 1 0 2 88.0417350609 12.03 Ki 4.40 90.60 Kinetic 30 8 -86.20 -20.5909 1N7I None -0.688 Not in interface P11086 HOMO SAPIENS TRANSFERASE X-RAY DIFFRACTION 2.8 0.22699999999999998 0.281 MONOMERIC (AUTHOR) 16279783
Phenylethanolamine N-methyltransferase V53A YES A 3.24064 0.1% alpha helix no hbonds LY1 " 8,9-dichloro-2,3,4,5-tetrahydro-1h-benzo[c]azepine C10 H11 Cl2 N c1cc(c(c2c1CCCNC2)Cl)Cl Bound ligand NON-POLYMER 216.107 13 2.8773 1 1 0 2 88.0417350609 12.03 Ki 4.40 22.50 Kinetic 30 8 -18.10 -5.1136 1N7I None -2.191 Not in interface P11086 HOMO SAPIENS TRANSFERASE X-RAY DIFFRACTION 2.8 0.22699999999999998 0.281 MONOMERIC (AUTHOR) 16279783
Homocitrate synthase, mitochondrial D123N YES A 2.5037599999999998 0% extended strand no hbonds LYS " Lysine C6 H15 N2 O2 C(CC[NH3+])C[C@@H](C(=O)O)N Amino Acid L-PEPTIDE LINKING 147.195 10 -1.1895 2 3 5 0 60.1994988461 90.96 Ki 3560 >100000000 Kinetic RT 7.5 -99996440 -28089.8876 3MI3 None -1.31 Not in interface Q9Y823 SCHIZOSACCHAROMYCES POMBE AMINO-ACID BIOSYNTHESIS, LYSINE BIOSYNTH X-RAY DIFFRACTION 2.38 0.17 0.203 DIMERIC (AUTHOR) 20089861
Homocitrate synthase, mitochondrial E222Q YES A 3.11663 1.4% extended strand unsaturated LYS " Lysine C6 H15 N2 O2 C(CC[NH3+])C[C@@H](C(=O)O)N Amino Acid L-PEPTIDE LINKING 147.195 10 -1.1895 2 3 5 0 60.1994988461 90.96 Ki 3560 44400000 Kinetic RT 7.5 -44396440 -12471.9101 3MI3 None -1.266 Not in interface Q9Y823 SCHIZOSACCHAROMYCES POMBE AMINO-ACID BIOSYNTHESIS, LYSINE BIOSYNTH X-RAY DIFFRACTION 2.38 0.17 0.203 DIMERIC (AUTHOR) 20089861
Homocitrate synthase, mitochondrial Q364R YES A 4.6634 1.6% alpha helix no hbonds LYS " Lysine C6 H15 N2 O2 C(CC[NH3+])C[C@@H](C(=O)O)N Amino Acid L-PEPTIDE LINKING 147.195 10 -1.1895 2 3 5 0 60.1994988461 90.96 Ki 3560 921000 Kinetic RT 7.5 -917440 -258.7079 3MI3 None -0.636 Not in interface Q9Y823 SCHIZOSACCHAROMYCES POMBE AMINO-ACID BIOSYNTHESIS, LYSINE BIOSYNTH X-RAY DIFFRACTION 2.38 0.17 0.203 DIMERIC (AUTHOR) 20089861
Homocitrate synthase, mitochondrial R288K NO A 6.928789999999999 15.7% alpha helix no hbonds LYS " Lysine C6 H15 N2 O2 C(CC[NH3+])C[C@@H](C(=O)O)N Amino Acid L-PEPTIDE LINKING 147.195 10 -1.1895 2 3 5 0 60.1994988461 90.96 Ki 3560 558000 Kinetic RT 7.5 -554440 -156.7416 3MI3 None -1.346 Not in interface Q9Y823 SCHIZOSACCHAROMYCES POMBE AMINO-ACID BIOSYNTHESIS, LYSINE BIOSYNTH X-RAY DIFFRACTION 2.38 0.17 0.203 DIMERIC (AUTHOR) 20089861
Maltose-binding periplasmic protein M321A/Q325A NO A 14.4966 No reference PDB No reference PDB No reference PDB MAL " MALTOSE C12 H22 O11 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O Saccharide D-SACCHARIDE 342.296 23 -5.3972 11 8 4 2 130.436457685 189.53 KD 1200 70 Fluorescence Quenching NR 7.5 1130 17.1429 None 1NL5 NA Not in interface P0AEX9 ESCHERICHIA COLI SUGAR BINDING PROTEIN X-RAY DIFFRACTION 2.1 0.252 0.29 MONOMERIC (AUTHOR) 12794084
Beta-amylase T342S YES A 2.59528 No reference PDB No reference PDB No reference PDB MAL " MALTOSE C12 H22 O11 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O Saccharide D-SACCHARIDE 342.296 23 -5.3972 11 8 4 2 130.436457685 189.53 KD 8440000 3050000 Fluorescence 37 5.4 5390000 2.7672 None 1WDR NA Not in interface P10538 GLYCINE MAX HYDROLASE X-RAY DIFFRACTION 1.35 0.115 0.168 MONOMERIC (AUTHOR) 15794648
Beta-amylase T342V YES A 2.82004 No reference PDB No reference PDB No reference PDB MAL " MALTOSE C12 H22 O11 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O Saccharide D-SACCHARIDE 342.296 23 -5.3972 11 8 4 2 130.436457685 189.53 KD 8440000 10450000 Fluorescence 37 5.4 -2010000 -1.2382 None 1WDQ NA Not in interface P10538 GLYCINE MAX HYDROLASE X-RAY DIFFRACTION 1.28 0.135 0.174 MONOMERIC (AUTHOR) 15794648
Xanthan lyase R612A YES A 3.26937 21% loop or irregular no hbonds MAN " ALPHA-D-MANNOSE C6 H12 O6 C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O Saccharide D-SACCHARIDE 180.156 12 -3.2214 6 5 1 1 68.6428444368 110.38 KD 837000000 410000000 Fluorescence NR 5.5 427000000 2.0415 2E22 None -1.066 Not in interface Q9AQS0 BACILLUS SP. LYASE X-RAY DIFFRACTION 2.4 0.165 0.21 MONOMERIC (AUTHOR) 17223699
FUCOSE-BINDING LECTIN PA-IIL G24N YES C 3.82255 No reference PDB No reference PDB No reference PDB MFU " ALPHA-L-METHYL-FUCOSE C7 H14 O5 C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC)O)O)O Saccharide L-SACCHARIDE 178.183 12 -1.5397 5 3 1 1 70.5328642763 79.15 KD 430 190 ITC 25 7.5 240 2.2632 None 2JDU NA Not in interface Q9HYN5 PSEUDOMONAS AERUGINOSA SUGAR BINDING PROTEIN X-RAY DIFFRACTION 1.5 0.149 0.193 TETRAMERIC (AUTHOR) 17540045
FUCOSE-BINDING LECTIN PA-IIL S22A YES C 3.3798 No reference PDB No reference PDB No reference PDB MFU " ALPHA-L-METHYL-FUCOSE C7 H14 O5 C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC)O)O)O Saccharide L-SACCHARIDE 178.183 12 -1.5397 5 3 1 1 70.5328642763 79.15 KD 430 3960 ITC 25 7.5 -3530 -9.2093 None 2JDM NA Not in interface Q9HYN5 PSEUDOMONAS AERUGINOSA SUGAR BINDING PROTEIN X-RAY DIFFRACTION 1.7 0.174 0.223 TETRAMERIC (AUTHOR) 17540045
FUCOSE-BINDING LECTIN PA-IIL S23A YES C 2.81219 No reference PDB No reference PDB No reference PDB MFU " ALPHA-L-METHYL-FUCOSE C7 H14 O5 C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC)O)O)O Saccharide L-SACCHARIDE 178.183 12 -1.5397 5 3 1 1 70.5328642763 79.15 KD 430 250 ITC 25 7.5 180 1.720 None 2JDP NA Not in interface Q9HYN5 PSEUDOMONAS AERUGINOSA SUGAR BINDING PROTEIN X-RAY DIFFRACTION 1.3 0.16899999999999998 0.19699999999999998 TETRAMERIC (AUTHOR) 17540045
POLYMERASE BASIC PROTEIN 2 E361A YES A 2.55262 0.1% extended strand no hbonds MGT " 7N-METHYL-8-HYDROGUANOSINE-5'-TRIPHOSPHATE C11 H20 N5 O14 P3 CN1CN(C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O Bound ligand NON-POLYMER 539.223 33 -3.1261 14 8 8 3 183.303127167 287.76 KD 177000 >1500000 SPR 25 7.4 -1323000 -8.4746 2VQZ None -1.545 Not in interface P31345 INFLUENZA A VIRUS TRANSCRIPTION X-RAY DIFFRACTION 2.3 0.18600000000000003 0.235 PENTAMERIC (AUTHOR) 18454157
POLYMERASE BASIC PROTEIN 2 F323A YES A 3.4609699999999997 17.9% extended strand no hbonds MGT " 7N-METHYL-8-HYDROGUANOSINE-5'-TRIPHOSPHATE C11 H20 N5 O14 P3 CN1CN(C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O Bound ligand NON-POLYMER 539.223 33 -3.1261 14 8 8 3 183.303127167 287.76 KD 177000 285000 SPR 25 7.4 -108000 -1.6102 2VQZ None -2.141 Not in interface P31345 INFLUENZA A VIRUS TRANSCRIPTION X-RAY DIFFRACTION 2.3 0.18600000000000003 0.235 PENTAMERIC (AUTHOR) 18454157
POLYMERASE BASIC PROTEIN 2 F325A YES A 3.9785 1.7% extended strand no hbonds MGT " 7N-METHYL-8-HYDROGUANOSINE-5'-TRIPHOSPHATE C11 H20 N5 O14 P3 CN1CN(C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O Bound ligand NON-POLYMER 539.223 33 -3.1261 14 8 8 3 183.303127167 287.76 KD 177000 418000 SPR 25 7.4 -241000 -2.3616 2VQZ None -2.091 Not in interface P31345 INFLUENZA A VIRUS TRANSCRIPTION X-RAY DIFFRACTION 2.3 0.18600000000000003 0.235 PENTAMERIC (AUTHOR) 18454157
POLYMERASE BASIC PROTEIN 2 F404A YES A 3.3626199999999997 0% h-bonded turn unsaturated MGT " 7N-METHYL-8-HYDROGUANOSINE-5'-TRIPHOSPHATE C11 H20 N5 O14 P3 CN1CN(C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O Bound ligand NON-POLYMER 539.223 33 -3.1261 14 8 8 3 183.303127167 287.76 KD 177000 1277000 SPR 25 7.4 -1100000 -7.2147 2VQZ None -0.879 Not in interface P31345 INFLUENZA A VIRUS TRANSCRIPTION X-RAY DIFFRACTION 2.3 0.18600000000000003 0.235 PENTAMERIC (AUTHOR) 18454157
POLYMERASE BASIC PROTEIN 2 H357A YES A 2.40238 4.4% extended strand saturated MGT " 7N-METHYL-8-HYDROGUANOSINE-5'-TRIPHOSPHATE C11 H20 N5 O14 P3 CN1CN(C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O Bound ligand NON-POLYMER 539.223 33 -3.1261 14 8 8 3 183.303127167 287.76 KD 177000 831000 SPR 25 7.4 -654000 -4.6949 2VQZ None -1.227 Not in interface P31345 INFLUENZA A VIRUS TRANSCRIPTION X-RAY DIFFRACTION 2.3 0.18600000000000003 0.235 PENTAMERIC (AUTHOR) 18454157
POLYMERASE BASIC PROTEIN 2 H357W YES A 2.40238 4.4% extended strand saturated MGT " 7N-METHYL-8-HYDROGUANOSINE-5'-TRIPHOSPHATE C11 H20 N5 O14 P3 CN1CN(C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O Bound ligand NON-POLYMER 539.223 33 -3.1261 14 8 8 3 183.303127167 287.76 KD 177000 24000 SPR 25 7.4 153000 7.3750 2VQZ None -0.01 Not in interface P31345 INFLUENZA A VIRUS TRANSCRIPTION X-RAY DIFFRACTION 2.3 0.18600000000000003 0.235 PENTAMERIC (AUTHOR) 18454157
POLYMERASE BASIC PROTEIN 2 K376A YES A 3.00369 0% extended strand no hbonds MGT " 7N-METHYL-8-HYDROGUANOSINE-5'-TRIPHOSPHATE C11 H20 N5 O14 P3 CN1CN(C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O Bound ligand NON-POLYMER 539.223 33 -3.1261 14 8 8 3 183.303127167 287.76 KD 177000 >1500000 SPR 25 7.4 -1323000 -8.4746 2VQZ None -2.109 Not in interface P31345 INFLUENZA A VIRUS TRANSCRIPTION X-RAY DIFFRACTION 2.3 0.18600000000000003 0.235 PENTAMERIC (AUTHOR) 18454157
MYRISTOYL-COA:PROTEIN N-MYRISTOYLTRANSFERASE D110A YES A 2.62624 0% loop or irregular unsaturated MIM " [CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-IMIDAZOLYL- BUTYL]PHENYL]ACETYL]-SERYL]-LYSINYL]-AMINE C33 H52 N6 O4 Cc1nccn1CCCCc2ccc(cc2)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC3CCCCC3 Bound ligand NON-POLYMER 596.804 43 2.93442 7 5 22 3 256.148334106 151.37 Ki 250 3200 Kinetic NR NR -2950 -12.80 1IYK None -0.589 Not in interface P30418 CANDIDA ALBICANS TRANSFERASE X-RAY DIFFRACTION 2.3 0.192 0.244 MONOMERIC (AUTHOR) 12401496
MYRISTOYL-COA:PROTEIN N-MYRISTOYLTRANSFERASE D112A YES A 3.23189 70.3% h-bonded turn saturated MIM " [CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-IMIDAZOLYL- BUTYL]PHENYL]ACETYL]-SERYL]-LYSINYL]-AMINE C33 H52 N6 O4 Cc1nccn1CCCCc2ccc(cc2)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC3CCCCC3 Bound ligand NON-POLYMER 596.804 43 2.93442 7 5 22 3 256.148334106 151.37 Ki 250 10600 Kinetic NR NR -10350 -42.40 1IYK None 0.041 Not in interface P30418 CANDIDA ALBICANS TRANSFERASE X-RAY DIFFRACTION 2.3 0.192 0.244 MONOMERIC (AUTHOR) 12401496
MYRISTOYL-COA:PROTEIN N-MYRISTOYLTRANSFERASE D412A YES A 2.89263 49.8% extended strand no hbonds MIM " [CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-IMIDAZOLYL- BUTYL]PHENYL]ACETYL]-SERYL]-LYSINYL]-AMINE C33 H52 N6 O4 Cc1nccn1CCCCc2ccc(cc2)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC3CCCCC3 Bound ligand NON-POLYMER 596.804 43 2.93442 7 5 22 3 256.148334106 151.37 Ki 250 21800 Kinetic NR NR -21550 -87.20 1IYK None -0.06 Not in interface P30418 CANDIDA ALBICANS TRANSFERASE X-RAY DIFFRACTION 2.3 0.192 0.244 MONOMERIC (AUTHOR) 12401496
MYRISTOYL-COA:PROTEIN N-MYRISTOYLTRANSFERASE F115A YES A 4.00208 0% extended strand no hbonds MIM " [CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-IMIDAZOLYL- BUTYL]PHENYL]ACETYL]-SERYL]-LYSINYL]-AMINE C33 H52 N6 O4 Cc1nccn1CCCCc2ccc(cc2)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC3CCCCC3 Bound ligand NON-POLYMER 596.804 43 2.93442 7 5 22 3 256.148334106 151.37 Ki 250 >50000 Kinetic NR NR -49750 -200 1IYK None -2.91 Not in interface P30418 CANDIDA ALBICANS TRANSFERASE X-RAY DIFFRACTION 2.3 0.192 0.244 MONOMERIC (AUTHOR) 12401496
MYRISTOYL-COA:PROTEIN N-MYRISTOYLTRANSFERASE F117A YES A 3.48584 1.4% extended strand no hbonds MIM " [CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-IMIDAZOLYL- BUTYL]PHENYL]ACETYL]-SERYL]-LYSINYL]-AMINE C33 H52 N6 O4 Cc1nccn1CCCCc2ccc(cc2)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC3CCCCC3 Bound ligand NON-POLYMER 596.804 43 2.93442 7 5 22 3 256.148334106 151.37 Ki 250 >50000 Kinetic NR NR -49750 -200 1IYK None -1.873 Not in interface P30418 CANDIDA ALBICANS TRANSFERASE X-RAY DIFFRACTION 2.3 0.192 0.244 MONOMERIC (AUTHOR) 12401496
MYRISTOYL-COA:PROTEIN N-MYRISTOYLTRANSFERASE F240A YES A 3.04243 0% loop or irregular no hbonds MIM " [CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-IMIDAZOLYL- BUTYL]PHENYL]ACETYL]-SERYL]-LYSINYL]-AMINE C33 H52 N6 O4 Cc1nccn1CCCCc2ccc(cc2)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC3CCCCC3 Bound ligand NON-POLYMER 596.804 43 2.93442 7 5 22 3 256.148334106 151.37 Ki 250 >50000 Kinetic NR NR -49750 -200 1IYK None -2.415 Not in interface P30418 CANDIDA ALBICANS TRANSFERASE X-RAY DIFFRACTION 2.3 0.192 0.244 MONOMERIC (AUTHOR) 12401496
MYRISTOYL-COA:PROTEIN N-MYRISTOYLTRANSFERASE F339A YES A 3.72555 0.3% extended strand no hbonds MIM " [CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-IMIDAZOLYL- BUTYL]PHENYL]ACETYL]-SERYL]-LYSINYL]-AMINE C33 H52 N6 O4 Cc1nccn1CCCCc2ccc(cc2)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC3CCCCC3 Bound ligand NON-POLYMER 596.804 43 2.93442 7 5 22 3 256.148334106 151.37 Ki 250 1800 Kinetic NR NR -1550 -7.20 1IYK None -2.941 Not in interface P30418 CANDIDA ALBICANS TRANSFERASE X-RAY DIFFRACTION 2.3 0.192 0.244 MONOMERIC (AUTHOR) 12401496
MYRISTOYL-COA:PROTEIN N-MYRISTOYLTRANSFERASE G413A YES A 3.06534 19.8% extended strand no hbonds MIM " [CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-IMIDAZOLYL- BUTYL]PHENYL]ACETYL]-SERYL]-LYSINYL]-AMINE C33 H52 N6 O4 Cc1nccn1CCCCc2ccc(cc2)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC3CCCCC3 Bound ligand NON-POLYMER 596.804 43 2.93442 7 5 22 3 256.148334106 151.37 Ki 250 180 Kinetic NR NR 70 1.3889 1IYK None -0.093 Not in interface P30418 CANDIDA ALBICANS TRANSFERASE X-RAY DIFFRACTION 2.3 0.192 0.244 MONOMERIC (AUTHOR) 12401496
MYRISTOYL-COA:PROTEIN N-MYRISTOYLTRANSFERASE H227A YES A 2.76693 0.2% extended strand saturated MIM " [CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-IMIDAZOLYL- BUTYL]PHENYL]ACETYL]-SERYL]-LYSINYL]-AMINE C33 H52 N6 O4 Cc1nccn1CCCCc2ccc(cc2)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC3CCCCC3 Bound ligand NON-POLYMER 596.804 43 2.93442 7 5 22 3 256.148334106 151.37 Ki 250 7400 Kinetic NR NR -7150 -29.60 1IYK None -1.889 Not in interface P30418 CANDIDA ALBICANS TRANSFERASE X-RAY DIFFRACTION 2.3 0.192 0.244 MONOMERIC (AUTHOR) 12401496
MYRISTOYL-COA:PROTEIN N-MYRISTOYLTRANSFERASE I111A YES A 4.43701 77.2% h-bonded turn no hbonds MIM " [CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-IMIDAZOLYL- BUTYL]PHENYL]ACETYL]-SERYL]-LYSINYL]-AMINE C33 H52 N6 O4 Cc1nccn1CCCCc2ccc(cc2)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC3CCCCC3 Bound ligand NON-POLYMER 596.804 43 2.93442 7 5 22 3 256.148334106 151.37 Ki 250 350 Kinetic NR NR -100 -1.40 1IYK None -0.073 Not in interface P30418 CANDIDA ALBICANS TRANSFERASE X-RAY DIFFRACTION 2.3 0.192 0.244 MONOMERIC (AUTHOR) 12401496
MYRISTOYL-COA:PROTEIN N-MYRISTOYLTRANSFERASE I352A NO A 6.32001 0% extended strand no hbonds MIM " [CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-IMIDAZOLYL- BUTYL]PHENYL]ACETYL]-SERYL]-LYSINYL]-AMINE C33 H52 N6 O4 Cc1nccn1CCCCc2ccc(cc2)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC3CCCCC3 Bound ligand NON-POLYMER 596.804 43 2.93442 7 5 22 3 256.148334106 151.37 Ki 250 1800 Kinetic NR NR -1550 -7.20 1IYK None -3.055 Not in interface P30418 CANDIDA ALBICANS TRANSFERASE X-RAY DIFFRACTION 2.3 0.192 0.244 MONOMERIC (AUTHOR) 12401496
MYRISTOYL-COA:PROTEIN N-MYRISTOYLTRANSFERASE L350V NO A 7.17342 0% extended strand no hbonds MIM " [CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-IMIDAZOLYL- BUTYL]PHENYL]ACETYL]-SERYL]-LYSINYL]-AMINE C33 H52 N6 O4 Cc1nccn1CCCCc2ccc(cc2)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC3CCCCC3 Bound ligand NON-POLYMER 596.804 43 2.93442 7 5 22 3 256.148334106 151.37 Ki 250 200 Kinetic NR NR 50 1.250 1IYK None -1.333 Not in interface P30418 CANDIDA ALBICANS TRANSFERASE X-RAY DIFFRACTION 2.3 0.192 0.244 MONOMERIC (AUTHOR) 12401496
MYRISTOYL-COA:PROTEIN N-MYRISTOYLTRANSFERASE L451A YES A 2.58386 8.6% loop or irregular no hbonds MIM " [CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-IMIDAZOLYL- BUTYL]PHENYL]ACETYL]-SERYL]-LYSINYL]-AMINE C33 H52 N6 O4 Cc1nccn1CCCCc2ccc(cc2)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC3CCCCC3 Bound ligand NON-POLYMER 596.804 43 2.93442 7 5 22 3 256.148334106 151.37 Ki 250 250 Kinetic NR NR 0 1 1IYK None -0.661 Not in interface P30418 CANDIDA ALBICANS TRANSFERASE X-RAY DIFFRACTION 2.3 0.192 0.244 MONOMERIC (AUTHOR) 12401496
MYRISTOYL-COA:PROTEIN N-MYRISTOYLTRANSFERASE L451Q YES A 2.58386 8.6% loop or irregular no hbonds MIM " [CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-IMIDAZOLYL- BUTYL]PHENYL]ACETYL]-SERYL]-LYSINYL]-AMINE C33 H52 N6 O4 Cc1nccn1CCCCc2ccc(cc2)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC3CCCCC3 Bound ligand NON-POLYMER 596.804 43 2.93442 7 5 22 3 256.148334106 151.37 Ki 250 650 Kinetic NR NR -400 -2.60 1IYK None -0.753 Not in interface P30418 CANDIDA ALBICANS TRANSFERASE X-RAY DIFFRACTION 2.3 0.192 0.244 MONOMERIC (AUTHOR) 12401496
MYRISTOYL-COA:PROTEIN N-MYRISTOYLTRANSFERASE N175A YES A 3.3198 21.1% extended strand unsaturated MIM " [CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-IMIDAZOLYL- BUTYL]PHENYL]ACETYL]-SERYL]-LYSINYL]-AMINE C33 H52 N6 O4 Cc1nccn1CCCCc2ccc(cc2)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC3CCCCC3 Bound ligand NON-POLYMER 596.804 43 2.93442 7 5 22 3 256.148334106 151.37 Ki 250 2700 Kinetic NR NR -2450 -10.80 1IYK None -0.937 Not in interface P30418 CANDIDA ALBICANS TRANSFERASE X-RAY DIFFRACTION 2.3 0.192 0.244 MONOMERIC (AUTHOR) 12401496
MYRISTOYL-COA:PROTEIN N-MYRISTOYLTRANSFERASE P229A YES A 3.7431 0% extended strand no hbonds MIM " [CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-IMIDAZOLYL- BUTYL]PHENYL]ACETYL]-SERYL]-LYSINYL]-AMINE C33 H52 N6 O4 Cc1nccn1CCCCc2ccc(cc2)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC3CCCCC3 Bound ligand NON-POLYMER 596.804 43 2.93442 7 5 22 3 256.148334106 151.37 Ki 250 300 Kinetic NR NR -50 -1.20 1IYK None -2.08 Not in interface P30418 CANDIDA ALBICANS TRANSFERASE X-RAY DIFFRACTION 2.3 0.192 0.244 MONOMERIC (AUTHOR) 12401496
MYRISTOYL-COA:PROTEIN N-MYRISTOYLTRANSFERASE S241A YES A 4.21256 7.1% bend no hbonds MIM " [CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-IMIDAZOLYL- BUTYL]PHENYL]ACETYL]-SERYL]-LYSINYL]-AMINE C33 H52 N6 O4 Cc1nccn1CCCCc2ccc(cc2)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC3CCCCC3 Bound ligand NON-POLYMER 596.804 43 2.93442 7 5 22 3 256.148334106 151.37 Ki 250 770 Kinetic NR NR -520 -3.080 1IYK None -0.598 Not in interface P30418 CANDIDA ALBICANS TRANSFERASE X-RAY DIFFRACTION 2.3 0.192 0.244 MONOMERIC (AUTHOR) 12401496
MYRISTOYL-COA:PROTEIN N-MYRISTOYLTRANSFERASE T114A YES A 4.482880000000001 39.1% loop or irregular saturated MIM " [CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-IMIDAZOLYL- BUTYL]PHENYL]ACETYL]-SERYL]-LYSINYL]-AMINE C33 H52 N6 O4 Cc1nccn1CCCCc2ccc(cc2)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC3CCCCC3 Bound ligand NON-POLYMER 596.804 43 2.93442 7 5 22 3 256.148334106 151.37 Ki 250 80 Kinetic NR NR 170 3.1250 1IYK None -1.262 Not in interface P30418 CANDIDA ALBICANS TRANSFERASE X-RAY DIFFRACTION 2.3 0.192 0.244 MONOMERIC (AUTHOR) 12401496
MYRISTOYL-COA:PROTEIN N-MYRISTOYLTRANSFERASE T211A YES A 3.08914 1.9% extended strand no hbonds MIM " [CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-IMIDAZOLYL- BUTYL]PHENYL]ACETYL]-SERYL]-LYSINYL]-AMINE C33 H52 N6 O4 Cc1nccn1CCCCc2ccc(cc2)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC3CCCCC3 Bound ligand NON-POLYMER 596.804 43 2.93442 7 5 22 3 256.148334106 151.37 Ki 250 270 Kinetic NR NR -20 -1.080 1IYK None -0.557 Not in interface P30418 CANDIDA ALBICANS TRANSFERASE X-RAY DIFFRACTION 2.3 0.192 0.244 MONOMERIC (AUTHOR) 12401496
MYRISTOYL-COA:PROTEIN N-MYRISTOYLTRANSFERASE V108A YES A 3.37754 6% loop or irregular no hbonds MIM " [CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-IMIDAZOLYL- BUTYL]PHENYL]ACETYL]-SERYL]-LYSINYL]-AMINE C33 H52 N6 O4 Cc1nccn1CCCCc2ccc(cc2)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC3CCCCC3 Bound ligand NON-POLYMER 596.804 43 2.93442 7 5 22 3 256.148334106 151.37 Ki 250 150 Kinetic NR NR 100 1.6667 1IYK None -1.469 Not in interface P30418 CANDIDA ALBICANS TRANSFERASE X-RAY DIFFRACTION 2.3 0.192 0.244 MONOMERIC (AUTHOR) 12401496
MYRISTOYL-COA:PROTEIN N-MYRISTOYLTRANSFERASE W232A NO A 5.32754 0.9% alpha helix saturated MIM " [CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-IMIDAZOLYL- BUTYL]PHENYL]ACETYL]-SERYL]-LYSINYL]-AMINE C33 H52 N6 O4 Cc1nccn1CCCCc2ccc(cc2)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC3CCCCC3 Bound ligand NON-POLYMER 596.804 43 2.93442 7 5 22 3 256.148334106 151.37 Ki 250 840 Kinetic NR NR -590 -3.360 1IYK None -3.253 Not in interface P30418 CANDIDA ALBICANS TRANSFERASE X-RAY DIFFRACTION 2.3 0.192 0.244 MONOMERIC (AUTHOR) 12401496
MYRISTOYL-COA:PROTEIN N-MYRISTOYLTRANSFERASE Y107A YES A 4.65076 0.9% loop or irregular saturated MIM " [CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-IMIDAZOLYL- BUTYL]PHENYL]ACETYL]-SERYL]-LYSINYL]-AMINE C33 H52 N6 O4 Cc1nccn1CCCCc2ccc(cc2)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC3CCCCC3 Bound ligand NON-POLYMER 596.804 43 2.93442 7 5 22 3 256.148334106 151.37 Ki 250 2000 Kinetic NR NR -1750 -8 1IYK None -2.367 Not in interface P30418 CANDIDA ALBICANS TRANSFERASE X-RAY DIFFRACTION 2.3 0.192 0.244 MONOMERIC (AUTHOR) 12401496
MYRISTOYL-COA:PROTEIN N-MYRISTOYLTRANSFERASE Y119A YES A 3.6976199999999997 0.5% loop or irregular no hbonds MIM " [CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-IMIDAZOLYL- BUTYL]PHENYL]ACETYL]-SERYL]-LYSINYL]-AMINE C33 H52 N6 O4 Cc1nccn1CCCCc2ccc(cc2)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC3CCCCC3 Bound ligand NON-POLYMER 596.804 43 2.93442 7 5 22 3 256.148334106 151.37 Ki 250 1500 Kinetic NR NR -1250 -6 1IYK None -0.528 Not in interface P30418 CANDIDA ALBICANS TRANSFERASE X-RAY DIFFRACTION 2.3 0.192 0.244 MONOMERIC (AUTHOR) 12401496
MYRISTOYL-COA:PROTEIN N-MYRISTOYLTRANSFERASE Y225A YES A 3.4500300000000004 3.7% extended strand no hbonds MIM " [CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-IMIDAZOLYL- BUTYL]PHENYL]ACETYL]-SERYL]-LYSINYL]-AMINE C33 H52 N6 O4 Cc1nccn1CCCCc2ccc(cc2)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC3CCCCC3 Bound ligand NON-POLYMER 596.804 43 2.93442 7 5 22 3 256.148334106 151.37 Ki 250 >50000 Kinetic NR NR -49750 -200 1IYK None -3.474 Not in interface P30418 CANDIDA ALBICANS TRANSFERASE X-RAY DIFFRACTION 2.3 0.192 0.244 MONOMERIC (AUTHOR) 12401496
MYRISTOYL-COA:PROTEIN N-MYRISTOYLTRANSFERASE Y256A YES A 3.6004400000000003 10.7% alpha helix no hbonds MIM " [CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-IMIDAZOLYL- BUTYL]PHENYL]ACETYL]-SERYL]-LYSINYL]-AMINE C33 H52 N6 O4 Cc1nccn1CCCCc2ccc(cc2)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC3CCCCC3 Bound ligand NON-POLYMER 596.804 43 2.93442 7 5 22 3 256.148334106 151.37 Ki 250 >50000 Kinetic NR NR -49750 -200 1IYK None -2.874 Not in interface P30418 CANDIDA ALBICANS TRANSFERASE X-RAY DIFFRACTION 2.3 0.192 0.244 MONOMERIC (AUTHOR) 12401496
MYRISTOYL-COA:PROTEIN N-MYRISTOYLTRANSFERASE Y354A NO A 5.80371 9% extended strand no hbonds MIM " [CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-IMIDAZOLYL- BUTYL]PHENYL]ACETYL]-SERYL]-LYSINYL]-AMINE C33 H52 N6 O4 Cc1nccn1CCCCc2ccc(cc2)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC3CCCCC3 Bound ligand NON-POLYMER 596.804 43 2.93442 7 5 22 3 256.148334106 151.37 Ki 250 2200 Kinetic NR NR -1950 -8.80 1IYK None -2.622 Not in interface P30418 CANDIDA ALBICANS TRANSFERASE X-RAY DIFFRACTION 2.3 0.192 0.244 MONOMERIC (AUTHOR) 12401496
HIV-1 Subtype B Protease D30N YES A 3.70143 36.1% bend saturated MK1 " Indinavir C36 H47 N5 O4 CC(C)(C)NC(=O)[C@@H]1C[N@@](CC[N@]1C[C@H](C[C@@H](Cc2ccccc2)C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)Cc5cccnc5 Bound ligand NON-POLYMER 613.789 45 2.3906 7 4 14 5 266.218380791 118.03 Ki 1.80 9.40 Kinetic 37 4.7 -7.60 -5.2222 2BPX None -0.284 Not in interface P04587 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 2.8 0.175 0.0 DIMERIC (AUTHOR) 18092815
HIV-1 Subtype C Protease D30N YES A 3.92294 37.7% bend unsaturated MK1 " Indinavir C36 H47 N5 O4 CC(C)(C)NC(=O)[C@@H]1C[N@@](CC[N@]1C[C@H](C[C@@H](Cc2ccccc2)C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)Cc5cccnc5 Bound ligand NON-POLYMER 613.789 45 2.3906 7 4 14 5 266.218380791 118.03 Ki 3.30 10.40 Kinetic 37 4.7 -7.10 -3.1515 2R5P None -0.287 Not in interface O12158 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 2.3 0.212 0.23800000000000002 DIMERIC (AUTHOR) 18092815
HIV-1 Subtype B Protease D30N/L90M YES A 3.70143 nan nan nan MK1 " Indinavir C36 H47 N5 O4 CC(C)(C)NC(=O)[C@@H]1C[N@@](CC[N@]1C[C@H](C[C@@H](Cc2ccccc2)C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)Cc5cccnc5 Bound ligand NON-POLYMER 613.789 45 2.3906 7 4 14 5 266.218380791 118.03 Ki 1.80 10 Kinetic 37 4.7 -8.20 -5.5556 2BPX None NA Not in interface P04587 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 2.8 0.175 0.0 DIMERIC (AUTHOR) 18092815
HIV-1 Subtype C Protease D30N/L90M YES A 3.92294 nan nan nan MK1 " Indinavir C36 H47 N5 O4 CC(C)(C)NC(=O)[C@@H]1C[N@@](CC[N@]1C[C@H](C[C@@H](Cc2ccccc2)C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)Cc5cccnc5 Bound ligand NON-POLYMER 613.789 45 2.3906 7 4 14 5 266.218380791 118.03 Ki 3.30 4.80 Kinetic 37 4.7 -1.50 -1.4545 2R5P None NA Not in interface O12158 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 2.3 0.212 0.23800000000000002 DIMERIC (AUTHOR) 18092815
HIV-1 Subtype B Protease D30N/N88D YES A 3.70143 nan nan nan MK1 " Indinavir C36 H47 N5 O4 CC(C)(C)NC(=O)[C@@H]1C[N@@](CC[N@]1C[C@H](C[C@@H](Cc2ccccc2)C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)Cc5cccnc5 Bound ligand NON-POLYMER 613.789 45 2.3906 7 4 14 5 266.218380791 118.03 Ki 1.80 6.90 Kinetic 37 4.7 -5.10 -3.8333 2BPX None NA Not in interface P04587 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 2.8 0.175 0.0 DIMERIC (AUTHOR) 18092815
HIV-1 Subtype C Protease D30N/N88D YES A 3.92294 nan nan nan MK1 " Indinavir C36 H47 N5 O4 CC(C)(C)NC(=O)[C@@H]1C[N@@](CC[N@]1C[C@H](C[C@@H](Cc2ccccc2)C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)Cc5cccnc5 Bound ligand NON-POLYMER 613.789 45 2.3906 7 4 14 5 266.218380791 118.03 Ki 3.30 5.80 Kinetic 37 4.7 -2.50 -1.7576 2R5P None NA Not in interface O12158 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 2.3 0.212 0.23800000000000002 DIMERIC (AUTHOR) 18092815
HIV-1 Subtype B Protease D30N/N88D/L90M YES A 3.70143 nan nan nan MK1 " Indinavir C36 H47 N5 O4 CC(C)(C)NC(=O)[C@@H]1C[N@@](CC[N@]1C[C@H](C[C@@H](Cc2ccccc2)C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)Cc5cccnc5 Bound ligand NON-POLYMER 613.789 45 2.3906 7 4 14 5 266.218380791 118.03 Ki 1.80 5 Kinetic 37 4.7 -3.20 -2.7778 2BPX None NA Not in interface P04587 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 2.8 0.175 0.0 DIMERIC (AUTHOR) 18092815
HIV-1 Subtype C Protease D30N/N88D/L90M YES A 3.92294 nan nan nan MK1 " Indinavir C36 H47 N5 O4 CC(C)(C)NC(=O)[C@@H]1C[N@@](CC[N@]1C[C@H](C[C@@H](Cc2ccccc2)C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)Cc5cccnc5 Bound ligand NON-POLYMER 613.789 45 2.3906 7 4 14 5 266.218380791 118.03 Ki 3.30 8.10 Kinetic 37 4.7 -4.80 -2.4545 2R5P None NA Not in interface O12158 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 2.3 0.212 0.23800000000000002 DIMERIC (AUTHOR) 18092815
protease RETROPEPSIN L90M NO A 9.308639999999999 6.1% alpha helix no hbonds MK1 " Indinavir C36 H47 N5 O4 CC(C)(C)NC(=O)[C@@H]1C[N@@](CC[N@]1C[C@H](C[C@@H](Cc2ccccc2)C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)Cc5cccnc5 Bound ligand NON-POLYMER 613.789 45 2.3906 7 4 14 5 266.218380791 118.03 Ki 0.540 0.0860 Kinetics NR 5 0.4540 6.2791 1SDT 1SDU -1.438 Not in interface P03367 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.3 0.155 0.19 DIMERIC (AUTHOR) 15066177
HIV-1 Subtype B Protease L90M NO A 9.59637 5.1% alpha helix no hbonds MK1 " Indinavir C36 H47 N5 O4 CC(C)(C)NC(=O)[C@@H]1C[N@@](CC[N@]1C[C@H](C[C@@H](Cc2ccccc2)C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)Cc5cccnc5 Bound ligand NON-POLYMER 613.789 45 2.3906 7 4 14 5 266.218380791 118.03 Ki 1.80 5 Kinetic 37 4.7 -3.20 -2.7778 2BPX None -1.558 Not in interface P04587 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 2.8 0.175 0.0 DIMERIC (AUTHOR) 18092815
HIV-1 Subtype C Protease L90M NO A 9.60736 4.7% alpha helix no hbonds MK1 " Indinavir C36 H47 N5 O4 CC(C)(C)NC(=O)[C@@H]1C[N@@](CC[N@]1C[C@H](C[C@@H](Cc2ccccc2)C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)Cc5cccnc5 Bound ligand NON-POLYMER 613.789 45 2.3906 7 4 14 5 266.218380791 118.03 Ki 3.30 4.60 Kinetic 37 4.7 -1.30 -1.3939 2R5P None -1.618 Not in interface O12158 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 2.3 0.212 0.23800000000000002 DIMERIC (AUTHOR) 18092815
HIV-1 protease (subtype B) M46I NO A 7.376339999999999 58.4% extended strand no hbonds MK1 " Indinavir C36 H47 N5 O4 CC(C)(C)NC(=O)[C@@H]1C[N@@](CC[N@]1C[C@H](C[C@@H](Cc2ccccc2)C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)Cc5cccnc5 Bound ligand NON-POLYMER 613.789 45 2.3906 7 4 14 5 266.218380791 118.03 Ki 4235 2914 kinetic 37 4.7 1321 1.4533 1SGU None -0.073 Not in interface P03367 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.9 0.22 0.264 DIMERIC (AUTHOR) 15379553
HIV-1 Subtype B Protease N88D NO A 7.878260000000001 44% alpha helix unsaturated MK1 " Indinavir C36 H47 N5 O4 CC(C)(C)NC(=O)[C@@H]1C[N@@](CC[N@]1C[C@H](C[C@@H](Cc2ccccc2)C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)Cc5cccnc5 Bound ligand NON-POLYMER 613.789 45 2.3906 7 4 14 5 266.218380791 118.03 Ki 1.80 9.90 Kinetic 37 4.7 -8.10 -5.50 2BPX None -1.717 Not in interface P04587 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 2.8 0.175 0.0 DIMERIC (AUTHOR) 18092815
HIV-1 Subtype C Protease N88D NO A 8.09211 33.4% alpha helix saturated MK1 " Indinavir C36 H47 N5 O4 CC(C)(C)NC(=O)[C@@H]1C[N@@](CC[N@]1C[C@H](C[C@@H](Cc2ccccc2)C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)Cc5cccnc5 Bound ligand NON-POLYMER 613.789 45 2.3906 7 4 14 5 266.218380791 118.03 Ki 3.30 24 Kinetic 37 4.7 -20.70 -7.2727 2R5P None -1.989 Not in interface O12158 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 2.3 0.212 0.23800000000000002 DIMERIC (AUTHOR) 18092815
HIV-1 Subtype B Protease N88D/L90M NO A 7.878260000000001 nan nan nan MK1 " Indinavir C36 H47 N5 O4 CC(C)(C)NC(=O)[C@@H]1C[N@@](CC[N@]1C[C@H](C[C@@H](Cc2ccccc2)C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)Cc5cccnc5 Bound ligand NON-POLYMER 613.789 45 2.3906 7 4 14 5 266.218380791 118.03 Ki 1.80 17.70 Kinetic 37 4.7 -15.90 -9.8333 2BPX None NA Not in interface P04587 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 2.8 0.175 0.0 DIMERIC (AUTHOR) 18092815
HIV-1 Subtype C Protease N88D/L90M NO A 8.09211 nan nan nan MK1 " Indinavir C36 H47 N5 O4 CC(C)(C)NC(=O)[C@@H]1C[N@@](CC[N@]1C[C@H](C[C@@H](Cc2ccccc2)C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)Cc5cccnc5 Bound ligand NON-POLYMER 613.789 45 2.3906 7 4 14 5 266.218380791 118.03 Ki 3.30 50 Kinetic 37 4.7 -46.70 -15.1515 2R5P None NA Not in interface O12158 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 2.3 0.212 0.23800000000000002 DIMERIC (AUTHOR) 18092815
HIV-1 protease (subtype B) V54I NO A 5.70253 44.2% extended strand no hbonds MK1 " Indinavir C36 H47 N5 O4 CC(C)(C)NC(=O)[C@@H]1C[N@@](CC[N@]1C[C@H](C[C@@H](Cc2ccccc2)C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)Cc5cccnc5 Bound ligand NON-POLYMER 613.789 45 2.3906 7 4 14 5 266.218380791 118.03 Ki 4235 298 kinetic 37 4.7 3937 14.2114 1SGU None 0.085 Not in interface P03367 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.9 0.22 0.264 DIMERIC (AUTHOR) 15379553
HIV-1 protease (subtype B) V54I/M46I NO A 5.70253 nan nan nan MK1 " Indinavir C36 H47 N5 O4 CC(C)(C)NC(=O)[C@@H]1C[N@@](CC[N@]1C[C@H](C[C@@H](Cc2ccccc2)C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)Cc5cccnc5 Bound ligand NON-POLYMER 613.789 45 2.3906 7 4 14 5 266.218380791 118.03 Ki 4235 62 kinetic 37 4.7 4173 68.3065 1SGU None NA Not in interface P03367 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.9 0.22 0.264 DIMERIC (AUTHOR) 15379553
HIV-1 protease (subtype B) V54I/V84I YES A 4.34259 nan nan nan MK1 " Indinavir C36 H47 N5 O4 CC(C)(C)NC(=O)[C@@H]1C[N@@](CC[N@]1C[C@H](C[C@@H](Cc2ccccc2)C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)Cc5cccnc5 Bound ligand NON-POLYMER 613.789 45 2.3906 7 4 14 5 266.218380791 118.03 Ki 4235 69 kinetic 37 4.7 4166 61.3768 1SGU None NA Not in interface P03367 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.9 0.22 0.264 DIMERIC (AUTHOR) 15379553
HIV-1 protease (subtype B) V54I/V84I/M46I YES A 4.34259 nan nan nan MK1 " Indinavir C36 H47 N5 O4 CC(C)(C)NC(=O)[C@@H]1C[N@@](CC[N@]1C[C@H](C[C@@H](Cc2ccccc2)C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)Cc5cccnc5 Bound ligand NON-POLYMER 613.789 45 2.3906 7 4 14 5 266.218380791 118.03 Ki 4235 1963 kinetic 37 4.7 2272 2.1574 1SGU None NA Not in interface P03367 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.9 0.22 0.264 DIMERIC (AUTHOR) 15379553
protease RETROPEPSIN V82A YES A 3.7822699999999996 43.1% bend no hbonds MK1 " Indinavir C36 H47 N5 O4 CC(C)(C)NC(=O)[C@@H]1C[N@@](CC[N@]1C[C@H](C[C@@H](Cc2ccccc2)C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)Cc5cccnc5 Bound ligand NON-POLYMER 613.789 45 2.3906 7 4 14 5 266.218380791 118.03 Ki 0.540 1.810 Kinetics NR 5 -1.270 -3.3519 1SDT 1SDV -1.278 -0.883 P03367 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.3 0.155 0.19 DIMERIC (AUTHOR) 15066177
HIV-1 protease (subtype B) V84I YES A 4.34259 15.4% extended strand no hbonds MK1 " Indinavir C36 H47 N5 O4 CC(C)(C)NC(=O)[C@@H]1C[N@@](CC[N@]1C[C@H](C[C@@H](Cc2ccccc2)C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)Cc5cccnc5 Bound ligand NON-POLYMER 613.789 45 2.3906 7 4 14 5 266.218380791 118.03 Ki 4235 398 kinetic 37 4.7 3837 10.6407 1SGU None -0.635 Not in interface P03367 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.9 0.22 0.264 DIMERIC (AUTHOR) 15379553
FUCOSE-BINDING LECTIN PA-IIL G24N YES A 3.20024 No reference PDB No reference PDB No reference PDB MMA " O1-METHYL-MANNOSE C7 H14 O6 CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O Saccharide SACCHARIDE 194.182 13 -2.5673 6 4 2 1 75.3270980285 99.38 KD 230 42900 ITC 25 7.5 -42670 -186.5217 None 2JDY NA Not in interface Q9HYN5 PSEUDOMONAS AERUGINOSA SUGAR BINDING PROTEIN X-RAY DIFFRACTION 1.7 0.142 0.17300000000000001 TETRAMERIC (AUTHOR) 17540045
FUCOSE-BINDING LECTIN PA-IIL S22A NO A 33.8716 No reference PDB No reference PDB No reference PDB MMA " O1-METHYL-MANNOSE C7 H14 O6 CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O Saccharide SACCHARIDE 194.182 13 -2.5673 6 4 2 1 75.3270980285 99.38 KD 230 2780 ITC 25 7.5 -2550 -12.0870 None 2JDN NA Not in interface Q9HYN5 PSEUDOMONAS AERUGINOSA SUGAR BINDING PROTEIN X-RAY DIFFRACTION 1.3 0.138 0.155 TETRAMERIC (AUTHOR) 17540045
FUCOSE-BINDING LECTIN PA-IIL S23A/A22S NO A 33.8716 nan nan nan MMA " O1-METHYL-MANNOSE C7 H14 O6 CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O Saccharide SACCHARIDE 194.182 13 -2.5673 6 4 2 1 75.3270980285 99.38 KD 2780 54000 ITC 25 7.5 -51220 -19.4245 2JDN None NA Not in interface Q9HYN5 PSEUDOMONAS AERUGINOSA SUGAR BINDING PROTEIN X-RAY DIFFRACTION 1.3 0.138 0.155 TETRAMERIC (AUTHOR) 17540045
THYMIDYLATE SYNTHASE E60D NO A 7.1546199999999995 16.1% alpha helix unsaturated MR2 " 3-DIPHENOL-6-NITRO-3H-BENZO[DE]ISOCHROMEN- 1-ONE C24 H15 N O6 c1cc2c(ccc3c2c(c1)C(=O)OC3(c4ccc(cc4)O)c5ccc(cc5)O)[N+](=O)[O-] Bound ligand NON-POLYMER 413.379 31 4.3721 6 2 3 5 175.467819695 109.9 Ki 1000 400 Kinetic NR 7.4 600 2.50 1TSM None -0.957 Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 3.0 0.175 0.222 DIMERIC (AUTHOR) 9931028
THYMIDYLATE SYNTHASE V316A NO A 6.19904 27.5% loop or irregular no hbonds MR2 " 3-DIPHENOL-6-NITRO-3H-BENZO[DE]ISOCHROMEN- 1-ONE C24 H15 N O6 c1cc2c(ccc3c2c(c1)C(=O)OC3(c4ccc(cc4)O)c5ccc(cc5)O)[N+](=O)[O-] Bound ligand NON-POLYMER 413.379 31 4.3721 6 2 3 5 175.467819695 109.9 Ki 1000 13000 Kinetic NR 7.4 -12000 -13 1TSM None -0.91 Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 3.0 0.175 0.222 DIMERIC (AUTHOR) 9931028
Dihydrofolate reductase E35Q YES A 3.14018 26.3% alpha helix unsaturated MTX " METHOTREXATE C20 H22 N8 O5 CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O Bound ligand NON-POLYMER 454.439 33 0.1165 10 5 10 3 187.030801749 210.54 Ki 21 1.10 Kinetic 23 7.6 19.90 19.0909 3EIG None -0.896 Not in interface P00374 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.7 0.174 0.223 MONOMERIC (AUTHOR) 19478082
Dihydrofolate reductase F31R/Q35E YES A 3.14018 No reference PDB No reference PDB No reference PDB MTX " METHOTREXATE C20 H22 N8 O5 CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O Bound ligand NON-POLYMER 454.439 33 0.1165 10 5 10 3 187.030801749 210.54 Ki 0.0310 21 Kinetic 23 7.6 -20.9690 -677.4194 None 3EIG NA Not in interface P00374 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.7 0.174 0.223 MONOMERIC (AUTHOR) 19478082
DIHYDROFOLATE REDUCTASE L22F YES A 3.62782 6.2% loop or irregular no hbonds MTX " METHOTREXATE C20 H22 N8 O5 CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O Bound ligand NON-POLYMER 454.439 33 0.1165 10 5 10 3 187.030801749 210.54 Ki 3.40 546 Kinetics 20 7.65 -542.60 -160.5882 1U72 None -1.552 Not in interface P00374 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.9 0.159 0.213 MONOMERIC (AUTHOR) 7890613
DIHYDROFOLATE REDUCTASE L22F YES A 3.62782 6.2% loop or irregular no hbonds MTX " METHOTREXATE C20 H22 N8 O5 CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O Bound ligand NON-POLYMER 454.439 33 0.1165 10 5 10 3 187.030801749 210.54 KD 1.20 8.630 Titration of protein fluorescence 20 7.65 -7.430 -7.1917 1U72 None -1.552 Not in interface P00374 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.9 0.159 0.213 MONOMERIC (AUTHOR) 7890613
DIHYDROFOLATE REDUCTASE L22R YES A 3.62782 6.2% loop or irregular no hbonds MTX " METHOTREXATE C20 H22 N8 O5 CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O Bound ligand NON-POLYMER 454.439 33 0.1165 10 5 10 3 187.030801749 210.54 Ki 3.40 4570 Kinetics 20 7.65 -4566.60 -1344.1176 1U72 1U70 -0.56 Not in interface P00374 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.9 0.159 0.213 MONOMERIC (AUTHOR) 7890613
DIHYDROFOLATE REDUCTASE L22R YES A 3.62782 6.2% loop or irregular no hbonds MTX " METHOTREXATE C20 H22 N8 O5 CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O Bound ligand NON-POLYMER 454.439 33 0.1165 10 5 10 3 187.030801749 210.54 KD 1.20 145 Titration of protein fluorescence 20 7.65 -143.80 -120.8333 1U72 1U70 -0.56 Not in interface P00374 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.9 0.159 0.213 MONOMERIC (AUTHOR) 7890613
DIHYDROFOLATE REDUCTASE L22W YES A 3.62782 6.2% loop or irregular no hbonds MTX " METHOTREXATE C20 H22 N8 O5 CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O Bound ligand NON-POLYMER 454.439 33 0.1165 10 5 10 3 187.030801749 210.54 Ki 3.40 4310 Kinetics 20 7.65 -4306.60 -1267.6471 1U72 None -1.48 Not in interface P00374 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.9 0.159 0.213 MONOMERIC (AUTHOR) 7890613
DIHYDROFOLATE REDUCTASE L22W YES A 3.62782 6.2% loop or irregular no hbonds MTX " METHOTREXATE C20 H22 N8 O5 CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O Bound ligand NON-POLYMER 454.439 33 0.1165 10 5 10 3 187.030801749 210.54 KD 1.20 11.70 Titration of protein fluorescence 20 7.65 -10.50 -9.750 1U72 None -1.48 Not in interface P00374 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.9 0.159 0.213 MONOMERIC (AUTHOR) 7890613
DIHYDROFOLATE REDUCTASE L22Y YES A 3.62782 6.2% loop or irregular no hbonds MTX " METHOTREXATE C20 H22 N8 O5 CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O Bound ligand NON-POLYMER 454.439 33 0.1165 10 5 10 3 187.030801749 210.54 Ki 3.40 10900 Kinetics 20 7.65 -10896.60 -3205.8824 1U72 1DLS -1.335 Not in interface P00374 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.9 0.159 0.213 MONOMERIC (AUTHOR) 7890613
DIHYDROFOLATE REDUCTASE L22Y YES A 3.62782 6.2% loop or irregular no hbonds MTX " METHOTREXATE C20 H22 N8 O5 CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O Bound ligand NON-POLYMER 454.439 33 0.1165 10 5 10 3 187.030801749 210.54 KD 1.20 5.040 Titration of protein fluorescence 20 7.65 -3.840 -4.20 1U72 1DLS -1.335 Not in interface P00374 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.9 0.159 0.213 MONOMERIC (AUTHOR) 7890613
Dihydrofolate reductase R31F YES A 3.45385 14.9% alpha helix unsaturated MTX " METHOTREXATE C20 H22 N8 O5 CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O Bound ligand NON-POLYMER 454.439 33 0.1165 10 5 10 3 187.030801749 210.54 Ki 21 0.0480 Kinetic 23 7.6 20.9520 437.50 3EIG None -0.572 Not in interface P00374 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.7 0.174 0.223 MONOMERIC (AUTHOR) 19478082
Protease L10I/A71V/G73S/I84V/L90M YES A 3.8001199999999997 nan nan nan MU0 " (5S)-N-[(1S,2S,4S)-1-BENZYL-2-HYDROXY-4-{[(2S)- 3-METHYL-2-(2-OXOTETRAHYDROPYRIMIDIN-1(2H)- YL)BUTANOYL]AMINO}-5-PHENYLPENTYL]-2-OXO- 3-PHENYL-1,3-OXAZOLIDINE-5-CARBOXAMIDE C37 H45 N5 O6 CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)C[C@@H]([C@H](Cc2ccccc2)NC(=O)[C@@H]3CN(C(=O)O3)c4ccccc4)O)N5CCCNC5=O Bound ligand NON-POLYMER 655.783 48 3.6577 6 4 16 5 281.190950671 140.31 Ki 2.040 13.90 FRET 30 5 -11.860 -6.8137 2Q55 None NA Not in interface O38710 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.9 0.175 0.235 DIMERIC (AUTHOR) 17696512
Protease D30N/N88D YES A 3.94363 nan nan nan MU1 " N~2~-ACETYL-N-[(1S,3S,4S)-4-({[(5S)-3-(3- ACETYLPHENYL)-2-OXO-1,3-OXAZOLIDIN-5-YL]CARBONYL}AMINO)- 1-BENZYL-3-HYDROXY-5-PHENYLPENTYL]-L-VALINAMIDE C37 H44 N4 O7 CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)C[C@@H]([C@H](Cc2ccccc2)NC(=O)[C@@H]3CN(C(=O)O3)c4cccc(c4)C(=O)C)O)NC(=O)C Bound ligand NON-POLYMER 656.768 48 3.5811 7 4 18 4 280.598470255 154.14 Ki 0.980 1.670 FRET 30 5 -0.690 -1.7041 2Q54 None NA Not in interface O38710 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.85 0.174 0.22399999999999998 DIMERIC (AUTHOR) 17696512
Protease L10I/A71V/G73S/I84V/L90M YES A 3.70856 nan nan nan MU1 " N~2~-ACETYL-N-[(1S,3S,4S)-4-({[(5S)-3-(3- ACETYLPHENYL)-2-OXO-1,3-OXAZOLIDIN-5-YL]CARBONYL}AMINO)- 1-BENZYL-3-HYDROXY-5-PHENYLPENTYL]-L-VALINAMIDE C37 H44 N4 O7 CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)C[C@@H]([C@H](Cc2ccccc2)NC(=O)[C@@H]3CN(C(=O)O3)c4cccc(c4)C(=O)C)O)NC(=O)C Bound ligand NON-POLYMER 656.768 48 3.5811 7 4 18 4 280.598470255 154.14 Ki 0.980 122 FRET 30 5 -121.020 -124.4898 2Q54 None NA Not in interface O38710 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.85 0.174 0.22399999999999998 DIMERIC (AUTHOR) 17696512
Protease L10I/G48V/I54V/V82A YES A 3.05763 nan nan nan MU1 " N~2~-ACETYL-N-[(1S,3S,4S)-4-({[(5S)-3-(3- ACETYLPHENYL)-2-OXO-1,3-OXAZOLIDIN-5-YL]CARBONYL}AMINO)- 1-BENZYL-3-HYDROXY-5-PHENYLPENTYL]-L-VALINAMIDE C37 H44 N4 O7 CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)C[C@@H]([C@H](Cc2ccccc2)NC(=O)[C@@H]3CN(C(=O)O3)c4cccc(c4)C(=O)C)O)NC(=O)C Bound ligand NON-POLYMER 656.768 48 3.5811 7 4 18 4 280.598470255 154.14 Ki 0.980 82.30 FRET 30 5 -81.320 -83.9796 2Q54 None NA Not in interface O38710 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.85 0.174 0.22399999999999998 DIMERIC (AUTHOR) 17696512
Protease D30N/N88D YES A 4.81294 nan nan nan MUI " (5S)-3-(4-ACETYLPHENYL)-N-[(1S,2R)-1-BENZYL- 2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]- 2-OXO-1,3-OXAZOLIDINE-5-CARBOXAMIDE C33 H39 N3 O8 S CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@@H]2CN(C(=O)O2)c3ccc(cc3)C(=O)C)O)S(=O)(=O)c4ccc(cc4)OC Bound ligand NON-POLYMER 637.743 45 4.7391 8 2 15 4 263.350088022 142.55 Ki 0.0040 0.1790 FRET 30 4.7 -0.1750 -44.750 2I0A None NA Not in interface O38731 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.8 0.16 0.185 DIMERIC (AUTHOR) 17149864
Protease L10I/A71V/G73S/I84V/L90M YES A 4.06861 nan nan nan MUI " (5S)-3-(4-ACETYLPHENYL)-N-[(1S,2R)-1-BENZYL- 2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]- 2-OXO-1,3-OXAZOLIDINE-5-CARBOXAMIDE C33 H39 N3 O8 S CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@@H]2CN(C(=O)O2)c3ccc(cc3)C(=O)C)O)S(=O)(=O)c4ccc(cc4)OC Bound ligand NON-POLYMER 637.743 45 4.7391 8 2 15 4 263.350088022 142.55 Ki 0.0040 1.940 FRET 30 4.7 -1.9360 -485 2I0A None NA Not in interface O38731 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.8 0.16 0.185 DIMERIC (AUTHOR) 17149864
Protease L10I/G48V/I54V/V82A YES A 3.17467 nan nan nan MUI " (5S)-3-(4-ACETYLPHENYL)-N-[(1S,2R)-1-BENZYL- 2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]- 2-OXO-1,3-OXAZOLIDINE-5-CARBOXAMIDE C33 H39 N3 O8 S CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@@H]2CN(C(=O)O2)c3ccc(cc3)C(=O)C)O)S(=O)(=O)c4ccc(cc4)OC Bound ligand NON-POLYMER 637.743 45 4.7391 8 2 15 4 263.350088022 142.55 Ki 0.0040 0.780 FRET 30 4.7 -0.7760 -195 2I0A None NA Not in interface O38731 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.8 0.16 0.185 DIMERIC (AUTHOR) 17149864
Protease D30N/N88D YES A 4.86639 nan nan nan MUT " (5S)-3-(3-ACETYLPHENYL)-N-[(1S,2R)-1-BENZYL- 2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]- 2-OXO-1,3-OXAZOLIDINE-5-CARBOXAMIDE C33 H39 N3 O8 S CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@@H]2CN(C(=O)O2)c3cccc(c3)C(=O)C)O)S(=O)(=O)c4ccc(cc4)OC Bound ligand NON-POLYMER 637.743 45 4.7391 8 2 15 4 263.350088022 142.55 Ki 0.0008 0.0390 FRET 30 4.7 -0.0382 -48.750 2I0D None NA Not in interface O38731 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.95 0.166 0.21600000000000003 DIMERIC (AUTHOR) 17149864
Protease L10I/A71V/G73S/I84V/L90M YES A 3.96654 nan nan nan MUT " (5S)-3-(3-ACETYLPHENYL)-N-[(1S,2R)-1-BENZYL- 2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]- 2-OXO-1,3-OXAZOLIDINE-5-CARBOXAMIDE C33 H39 N3 O8 S CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@@H]2CN(C(=O)O2)c3cccc(c3)C(=O)C)O)S(=O)(=O)c4ccc(cc4)OC Bound ligand NON-POLYMER 637.743 45 4.7391 8 2 15 4 263.350088022 142.55 Ki 0.0008 3.360 FRET 30 4.7 -3.3592 -4200 2I0D None NA Not in interface O38731 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.95 0.166 0.21600000000000003 DIMERIC (AUTHOR) 17149864
Protease L10I/G48V/I54V/V82A YES A 3.03171 nan nan nan MUT " (5S)-3-(3-ACETYLPHENYL)-N-[(1S,2R)-1-BENZYL- 2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]- 2-OXO-1,3-OXAZOLIDINE-5-CARBOXAMIDE C33 H39 N3 O8 S CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@@H]2CN(C(=O)O2)c3cccc(c3)C(=O)C)O)S(=O)(=O)c4ccc(cc4)OC Bound ligand NON-POLYMER 637.743 45 4.7391 8 2 15 4 263.350088022 142.55 Ki 0.0008 0.160 FRET 30 4.7 -0.1592 -200 2I0D None NA Not in interface O38731 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.95 0.166 0.21600000000000003 DIMERIC (AUTHOR) 17149864
Protease D30N/N88D YES A 3.2284 nan nan nan MUU " N-[(1S,2R)-1-BENZYL-3-{(CYCLOPROPYLMETHYL)[(3- METHOXYPHENYL)SULFONYL]AMINO}-2-HYDROXYPROPYL]- N'-METHYLSUCCINAMIDE C26 H35 N3 O6 S CNC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@@H](C[N@](CC2CC2)S(=O)(=O)c3cccc(c3)OC)O Bound ligand NON-POLYMER 517.638 36 2.7913 6 3 16 3 212.443012885 125.04 Ki 24 63 FRET 30 4.7 -39 -2.6250 2PSU None NA Not in interface O38723 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.93 0.161 0.198 DIMERIC (AUTHOR) 17539822
Protease L10I/A71V/G73S/I84V/L90M YES A 3.94455 nan nan nan MUU " N-[(1S,2R)-1-BENZYL-3-{(CYCLOPROPYLMETHYL)[(3- METHOXYPHENYL)SULFONYL]AMINO}-2-HYDROXYPROPYL]- N'-METHYLSUCCINAMIDE C26 H35 N3 O6 S CNC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@@H](C[N@](CC2CC2)S(=O)(=O)c3cccc(c3)OC)O Bound ligand NON-POLYMER 517.638 36 2.7913 6 3 16 3 212.443012885 125.04 Ki 24 372 FRET 30 4.7 -348 -15.50 2PSU None NA Not in interface O38723 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.93 0.161 0.198 DIMERIC (AUTHOR) 17539822
Protease L10I/G48V/I54V/V82A YES A 2.95361 nan nan nan MUU " N-[(1S,2R)-1-BENZYL-3-{(CYCLOPROPYLMETHYL)[(3- METHOXYPHENYL)SULFONYL]AMINO}-2-HYDROXYPROPYL]- N'-METHYLSUCCINAMIDE C26 H35 N3 O6 S CNC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@@H](C[N@](CC2CC2)S(=O)(=O)c3cccc(c3)OC)O Bound ligand NON-POLYMER 517.638 36 2.7913 6 3 16 3 212.443012885 125.04 Ki 24 360 FRET 30 4.7 -336 -15 2PSU None NA Not in interface O38723 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.93 0.161 0.198 DIMERIC (AUTHOR) 17539822
Protease D30N/N88D YES A 3.4620800000000003 nan nan nan MUV " N-{(1S,2R)-1-BENZYL-3-[(CYCLOPROPYLMETHYL)(2- FURYLSULFONYL)AMINO]-2-HYDROXYPROPYL}-N'- METHYLSUCCINAMIDE C23 H31 N3 O6 S CNC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@@H](C[N@](CC2CC2)S(=O)(=O)c3ccco3)O Bound ligand NON-POLYMER 477.574 33 2.3757 6 3 15 3 193.758854805 128.95 Ki 58 130 FRET 30 4.7 -72 -2.2414 2PSV None NA Not in interface O38723 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.75 0.165 0.20800000000000002 DIMERIC (AUTHOR) 17539822
Protease L10I/A71V/G73S/I84V/L90M YES A 4.07314 nan nan nan MUV " N-{(1S,2R)-1-BENZYL-3-[(CYCLOPROPYLMETHYL)(2- FURYLSULFONYL)AMINO]-2-HYDROXYPROPYL}-N'- METHYLSUCCINAMIDE C23 H31 N3 O6 S CNC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@@H](C[N@](CC2CC2)S(=O)(=O)c3ccco3)O Bound ligand NON-POLYMER 477.574 33 2.3757 6 3 15 3 193.758854805 128.95 Ki 58 2900 FRET 30 4.7 -2842 -50 2PSV None NA Not in interface O38723 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.75 0.165 0.20800000000000002 DIMERIC (AUTHOR) 17539822
Protease L10I/G48V/I54V/V82A YES A 3.01648 nan nan nan MUV " N-{(1S,2R)-1-BENZYL-3-[(CYCLOPROPYLMETHYL)(2- FURYLSULFONYL)AMINO]-2-HYDROXYPROPYL}-N'- METHYLSUCCINAMIDE C23 H31 N3 O6 S CNC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@@H](C[N@](CC2CC2)S(=O)(=O)c3ccco3)O Bound ligand NON-POLYMER 477.574 33 2.3757 6 3 15 3 193.758854805 128.95 Ki 58 1300 FRET 30 4.7 -1242 -22.4138 2PSV None NA Not in interface O38723 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.75 0.165 0.20800000000000002 DIMERIC (AUTHOR) 17539822
DIHYDROFOLATE REDUCTASE F22W YES A 2.9563200000000003 13.1% loop or irregular no hbonds MXA " PIRITREXIM C17 H19 N5 O2 Cc1c(cnc2c1c(nc(n2)N)N)Cc3cc(ccc3OC)OC Bound ligand NON-POLYMER 325.365 24 2.10562 7 2 4 3 139.195746111 109.17 Ki 569 350 Kinetics 20 7.65 219 1.6257 1DLR None -0.372 Not in interface P00374 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 2.3 0.0 0.0 MONOMERIC (AUTHOR) 7890613
DIHYDROFOLATE REDUCTASE F22Y YES A 2.9563200000000003 13.1% loop or irregular no hbonds MXA " PIRITREXIM C17 H19 N5 O2 Cc1c(cnc2c1c(nc(n2)N)N)Cc3cc(ccc3OC)OC Bound ligand NON-POLYMER 325.365 24 2.10562 7 2 4 3 139.195746111 109.17 Ki 569 16400 Kinetics 20 7.65 -15831 -28.8225 1DLR None -0.477 Not in interface P00374 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 2.3 0.0 0.0 MONOMERIC (AUTHOR) 7890613
DIHYDROFOLATE REDUCTASE L22F YES A 2.9563200000000003 No reference PDB No reference PDB No reference PDB MXA " PIRITREXIM C17 H19 N5 O2 Cc1c(cnc2c1c(nc(n2)N)N)Cc3cc(ccc3OC)OC Bound ligand NON-POLYMER 325.365 24 2.10562 7 2 4 3 139.195746111 109.17 Ki 7.70 569 Kinetics 20 7.65 -561.30 -73.8961 None 1DLR NA Not in interface P00374 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 2.3 0.0 0.0 MONOMERIC (AUTHOR) 7890613
DIHYDROFOLATE REDUCTASE L22R YES A 3.1631099999999996 No reference PDB No reference PDB No reference PDB MXA " PIRITREXIM C17 H19 N5 O2 Cc1c(cnc2c1c(nc(n2)N)N)Cc3cc(ccc3OC)OC Bound ligand NON-POLYMER 325.365 24 2.10562 7 2 4 3 139.195746111 109.17 Ki 7.70 3260000 Kinetics 20 7.65 -3259992.30 -423376.6234 None 1U71 NA Not in interface P00374 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 2.2 0.21100000000000002 0.23600000000000002 MONOMERIC (AUTHOR) 7890613
Dihydrofolate reductase H30N/F98Y YES X 3.26357 No reference PDB No reference PDB No reference PDB N22 " 5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]- 6-ethylpyrimidine-2,4-diamine C17 H20 N4 O2 CCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)OC Bound ligand NON-POLYMER 312.366 23 1.8148 6 2 4 2 135.388485333 96.28 Ki 9.90 120 Kinetic 25 7 -110.10 -12.1212 None 3I8A NA Not in interface P0A017 STAPHYLOCOCCUS AUREUS OXIDOREDUCTASE X-RAY DIFFRACTION 2.41 0.20600000000000002 0.261 MONOMERIC (AUTHOR) 20026215
Dihydrofolate reductase N30H YES X 4.4705699999999995 27.3% alpha helix no hbonds N22 " 5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]- 6-ethylpyrimidine-2,4-diamine C17 H20 N4 O2 CCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)OC Bound ligand NON-POLYMER 312.366 23 1.8148 6 2 4 2 135.388485333 96.28 Ki 120 49 Kinetic 25 7 71 2.4490 3I8A None -1.138 Not in interface P0A017 STAPHYLOCOCCUS AUREUS OXIDOREDUCTASE X-RAY DIFFRACTION 2.41 0.20600000000000002 0.261 MONOMERIC (AUTHOR) 20026215
Cytochrome P450 2A6 G369S YES A 4.90062 1.7% loop or irregular no hbonds N4E " N-(4-ethoxyphenyl)acetamide C10 H13 N O2 CCOc1ccc(cc1)NC(=O)C Bound ligand NON-POLYMER 179.216 13 2.0437 2 1 4 1 77.7161010902 38.33 KD 21000 63000 Optical Titration NR NR -42000 -3 3EBS None -1.529 Not in interface P11509 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 2.15 0.21100000000000002 0.26899999999999996 MONOMERIC (AUTHOR) 18779312
Cytochrome P450 2A6 S208I NO A 6.14928 0% alpha helix saturated N4E " N-(4-ethoxyphenyl)acetamide C10 H13 N O2 CCOc1ccc(cc1)NC(=O)C Bound ligand NON-POLYMER 179.216 13 2.0437 2 1 4 1 77.7161010902 38.33 KD 21000 13000 Optical Titration NR NR 8000 1.6154 3EBS None 0.664 Not in interface P11509 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 2.15 0.21100000000000002 0.26899999999999996 MONOMERIC (AUTHOR) 18779312
Cytochrome P450 2A6 S208I/G369S YES A 4.90062 nan nan nan N4E " N-(4-ethoxyphenyl)acetamide C10 H13 N O2 CCOc1ccc(cc1)NC(=O)C Bound ligand NON-POLYMER 179.216 13 2.0437 2 1 4 1 77.7161010902 38.33 KD 21000 103000 Optical Titration NR NR -82000 -4.9048 3EBS None NA Not in interface P11509 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 2.15 0.21100000000000002 0.26899999999999996 MONOMERIC (AUTHOR) 18779312
Citrate synthase H110A/L109R YES A 2.7187900000000003 nan nan nan NAD " NICOTINAMIDE-ADENINE-DINUCLEOTIDE C21 H27 N7 O14 P2 c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C Bound ligand NON-POLYMER 663.425 44 -4.2967 18 7 11 5 245.95421163 321.09 KD 1160 5200 Fluorescence NR 7.8 -4040 -4.4828 1OWB None NA Not in interface P0ABH7 ESCHERICHIA COLI TRANSFERASE X-RAY DIFFRACTION 2.2 0.162 0.21899999999999997 HEXAMERIC (AUTHOR) 12824188
Citrate synthase H110A/L109R YES A 2.7187900000000003 nan nan nan NAD " NICOTINAMIDE-ADENINE-DINUCLEOTIDE C21 H27 N7 O14 P2 c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C Bound ligand NON-POLYMER 663.425 44 -4.2967 18 7 11 5 245.95421163 321.09 Ki 1700 121000 Kinetic NR 7.8 -119300 -71.1765 1OWB None NA Not in interface P0ABH7 ESCHERICHIA COLI TRANSFERASE X-RAY DIFFRACTION 2.2 0.162 0.21899999999999997 HEXAMERIC (AUTHOR) 12824188
Citrate synthase K167A/L109R YES A 2.99199 nan nan nan NAD " NICOTINAMIDE-ADENINE-DINUCLEOTIDE C21 H27 N7 O14 P2 c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C Bound ligand NON-POLYMER 663.425 44 -4.2967 18 7 11 5 245.95421163 321.09 KD 1160 4100 Fluorescence NR 7.8 -2940 -3.5345 1OWB None NA Not in interface P0ABH7 ESCHERICHIA COLI TRANSFERASE X-RAY DIFFRACTION 2.2 0.162 0.21899999999999997 HEXAMERIC (AUTHOR) 12824188
Citrate synthase K167A/L109R YES A 2.99199 nan nan nan NAD " NICOTINAMIDE-ADENINE-DINUCLEOTIDE C21 H27 N7 O14 P2 c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C Bound ligand NON-POLYMER 663.425 44 -4.2967 18 7 11 5 245.95421163 321.09 Ki 1700 630000 Kinetic NR 7.8 -628300 -370.5882 1OWB None NA Not in interface P0ABH7 ESCHERICHIA COLI TRANSFERASE X-RAY DIFFRACTION 2.2 0.162 0.21899999999999997 HEXAMERIC (AUTHOR) 12824188
Citrate synthase N189A/L109R YES A 2.94457 nan nan nan NAD " NICOTINAMIDE-ADENINE-DINUCLEOTIDE C21 H27 N7 O14 P2 c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C Bound ligand NON-POLYMER 663.425 44 -4.2967 18 7 11 5 245.95421163 321.09 KD 1160 6900 Fluorescence NR 7.8 -5740 -5.9483 1OWB None NA Not in interface P0ABH7 ESCHERICHIA COLI TRANSFERASE X-RAY DIFFRACTION 2.2 0.162 0.21899999999999997 HEXAMERIC (AUTHOR) 12824188
Citrate synthase N189A/L109R YES A 2.94457 nan nan nan NAD " NICOTINAMIDE-ADENINE-DINUCLEOTIDE C21 H27 N7 O14 P2 c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C Bound ligand NON-POLYMER 663.425 44 -4.2967 18 7 11 5 245.95421163 321.09 Ki 1700 242000 Kinetic NR 7.8 -240300 -142.3529 1OWB None NA Not in interface P0ABH7 ESCHERICHIA COLI TRANSFERASE X-RAY DIFFRACTION 2.2 0.162 0.21899999999999997 HEXAMERIC (AUTHOR) 12824188
MONO-ADP-RIBOSYLTRANSFERASE C3 Q182A NO A 5.55335 60.7% alpha helix unsaturated NAD " NICOTINAMIDE-ADENINE-DINUCLEOTIDE C21 H27 N7 O14 P2 c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C Bound ligand NON-POLYMER 663.425 44 -4.2967 18 7 11 5 245.95421163 321.09 KD 60000 75000 SPR 25 7.4 -15000 -1.250 1GZF None -0.03 Not in interface P15879 CLOSTRIDIUM BOTULINUM TRANSFERASE X-RAY DIFFRACTION 1.95 0.23399999999999999 0.27699999999999997 MONOMERIC (AUTHOR) 12029083
Citrate synthase Q182A/L109R YES A 3.11615 nan nan nan NAD " NICOTINAMIDE-ADENINE-DINUCLEOTIDE C21 H27 N7 O14 P2 c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C Bound ligand NON-POLYMER 663.425 44 -4.2967 18 7 11 5 245.95421163 321.09 KD 1160 6100 Fluorescence NR 7.8 -4940 -5.2586 1OWB None NA Not in interface P0ABH7 ESCHERICHIA COLI TRANSFERASE X-RAY DIFFRACTION 2.2 0.162 0.21899999999999997 HEXAMERIC (AUTHOR) 12824188
Citrate synthase Q182A/L109R YES A 3.11615 nan nan nan NAD " NICOTINAMIDE-ADENINE-DINUCLEOTIDE C21 H27 N7 O14 P2 c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C Bound ligand NON-POLYMER 663.425 44 -4.2967 18 7 11 5 245.95421163 321.09 Ki 1700 18000 Kinetic NR 7.8 -16300 -10.5882 1OWB None NA Not in interface P0ABH7 ESCHERICHIA COLI TRANSFERASE X-RAY DIFFRACTION 2.2 0.162 0.21899999999999997 HEXAMERIC (AUTHOR) 12824188
MONO-ADP-RIBOSYLTRANSFERASE C3 Q212A YES A 3.2971699999999995 3.1% loop or irregular saturated NAD " NICOTINAMIDE-ADENINE-DINUCLEOTIDE C21 H27 N7 O14 P2 c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C Bound ligand NON-POLYMER 663.425 44 -4.2967 18 7 11 5 245.95421163 321.09 KD 60000 146000 SPR 25 7.4 -86000 -2.4333 1GZF None -1.016 Not in interface P15879 CLOSTRIDIUM BOTULINUM TRANSFERASE X-RAY DIFFRACTION 1.95 0.23399999999999999 0.27699999999999997 MONOMERIC (AUTHOR) 12029083
Citrate synthase R109L YES A 3.5632900000000003 No reference PDB No reference PDB No reference PDB NAD " NICOTINAMIDE-ADENINE-DINUCLEOTIDE C21 H27 N7 O14 P2 c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C Bound ligand NON-POLYMER 663.425 44 -4.2967 18 7 11 5 245.95421163 321.09 KD 1600 1160 Fluorescence NR 7.8 440 1.3793 None 1OWB NA Not in interface P0ABH7 ESCHERICHIA COLI TRANSFERASE X-RAY DIFFRACTION 2.2 0.162 0.21899999999999997 HEXAMERIC (AUTHOR) 12824188
Citrate synthase R109L YES A 3.5632900000000003 No reference PDB No reference PDB No reference PDB NAD " NICOTINAMIDE-ADENINE-DINUCLEOTIDE C21 H27 N7 O14 P2 c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C Bound ligand NON-POLYMER 663.425 44 -4.2967 18 7 11 5 245.95421163 321.09 Ki 2800 1700 Kinetic NR 7.8 1100 1.6471 None 1OWB NA Not in interface P0ABH7 ESCHERICHIA COLI TRANSFERASE X-RAY DIFFRACTION 2.2 0.162 0.21899999999999997 HEXAMERIC (AUTHOR) 12824188
Citrate synthase R163L/L109R YES A 2.9758 nan nan nan NAD " NICOTINAMIDE-ADENINE-DINUCLEOTIDE C21 H27 N7 O14 P2 c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C Bound ligand NON-POLYMER 663.425 44 -4.2967 18 7 11 5 245.95421163 321.09 KD 1160 5810 Fluorescence NR 7.8 -4650 -5.0086 1OWB None NA Not in interface P0ABH7 ESCHERICHIA COLI TRANSFERASE X-RAY DIFFRACTION 2.2 0.162 0.21899999999999997 HEXAMERIC (AUTHOR) 12824188
Citrate synthase R163L/L109R YES A 2.9758 nan nan nan NAD " NICOTINAMIDE-ADENINE-DINUCLEOTIDE C21 H27 N7 O14 P2 c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C Bound ligand NON-POLYMER 663.425 44 -4.2967 18 7 11 5 245.95421163 321.09 Ki 1700 400000 Kinetic NR 7.8 -398300 -235.2941 1OWB None NA Not in interface P0ABH7 ESCHERICHIA COLI TRANSFERASE X-RAY DIFFRACTION 2.2 0.162 0.21899999999999997 HEXAMERIC (AUTHOR) 12824188
Citrate synthase T111A/L109R YES A 2.91965 nan nan nan NAD " NICOTINAMIDE-ADENINE-DINUCLEOTIDE C21 H27 N7 O14 P2 c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C Bound ligand NON-POLYMER 663.425 44 -4.2967 18 7 11 5 245.95421163 321.09 KD 1160 6600 Fluorescence NR 7.8 -5440 -5.6897 1OWB None NA Not in interface P0ABH7 ESCHERICHIA COLI TRANSFERASE X-RAY DIFFRACTION 2.2 0.162 0.21899999999999997 HEXAMERIC (AUTHOR) 12824188
Citrate synthase T111A/L109R YES A 2.91965 nan nan nan NAD " NICOTINAMIDE-ADENINE-DINUCLEOTIDE C21 H27 N7 O14 P2 c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C Bound ligand NON-POLYMER 663.425 44 -4.2967 18 7 11 5 245.95421163 321.09 Ki 1700 80000 Kinetic NR 7.8 -78300 -47.0588 1OWB None NA Not in interface P0ABH7 ESCHERICHIA COLI TRANSFERASE X-RAY DIFFRACTION 2.2 0.162 0.21899999999999997 HEXAMERIC (AUTHOR) 12824188
FERREDOXIN-NADP REDUCTASE T155G/A160T/L263P/Y303S YES A 2.77378 No reference PDB No reference PDB No reference PDB NAD " NICOTINAMIDE-ADENINE-DINUCLEOTIDE C21 H27 N7 O14 P2 c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C Bound ligand NON-POLYMER 663.425 44 -4.2967 18 7 11 5 245.95421163 321.09 KD 550000 1341000 Optical Titration 8 25 -791000 -2.4382 None 2VZL NA Not in interface P21890 NOSTOC SP. OXIDOREDUCTASE X-RAY DIFFRACTION 1.93 0.16899999999999998 0.195 MONOMERIC (AUTHOR) 19219975
Citrate synthase T204A/L109R YES A 3.5632900000000003 nan nan nan NAD " NICOTINAMIDE-ADENINE-DINUCLEOTIDE C21 H27 N7 O14 P2 c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C Bound ligand NON-POLYMER 663.425 44 -4.2967 18 7 11 5 245.95421163 321.09 KD 1160 10200 Fluorescence NR 7.8 -9040 -8.7931 1OWB None NA Not in interface P0ABH7 ESCHERICHIA COLI TRANSFERASE X-RAY DIFFRACTION 2.2 0.162 0.21899999999999997 HEXAMERIC (AUTHOR) 12824188
Citrate synthase T204A/L109R YES A 3.5632900000000003 nan nan nan NAD " NICOTINAMIDE-ADENINE-DINUCLEOTIDE C21 H27 N7 O14 P2 c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C Bound ligand NON-POLYMER 663.425 44 -4.2967 18 7 11 5 245.95421163 321.09 Ki 1700 165000 Kinetic NR 7.8 -163300 -97.0588 1OWB None NA Not in interface P0ABH7 ESCHERICHIA COLI TRANSFERASE X-RAY DIFFRACTION 2.2 0.162 0.21899999999999997 HEXAMERIC (AUTHOR) 12824188
ALCOHOL DEHYDROGENASE V292S NO A 6.62253 No reference PDB No reference PDB No reference PDB NAD " NICOTINAMIDE-ADENINE-DINUCLEOTIDE C21 H27 N7 O14 P2 c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C Bound ligand NON-POLYMER 663.425 44 -4.2967 18 7 11 5 245.95421163 321.09 Ki 31000 1640000 Kinetics 25 8 -1609000 -52.9032 None 1JU9 NA Not in interface P00327 EQUUS CABALLUS OXIDOREDUCTASE X-RAY DIFFRACTION 2.0 0.196 0.23199999999999998 DIMERIC (AUTHOR) 11601993
Citrate synthase Y145A/L109R YES A 2.63332 nan nan nan NAD " NICOTINAMIDE-ADENINE-DINUCLEOTIDE C21 H27 N7 O14 P2 c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C Bound ligand NON-POLYMER 663.425 44 -4.2967 18 7 11 5 245.95421163 321.09 KD 1160 >100000 Fluorescence NR 7.8 -98840 -86.2069 1OWB None NA Not in interface P0ABH7 ESCHERICHIA COLI TRANSFERASE X-RAY DIFFRACTION 2.2 0.162 0.21899999999999997 HEXAMERIC (AUTHOR) 12824188
Citrate synthase Y145A/L109R YES A 2.63332 nan nan nan NAD " NICOTINAMIDE-ADENINE-DINUCLEOTIDE C21 H27 N7 O14 P2 c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C Bound ligand NON-POLYMER 663.425 44 -4.2967 18 7 11 5 245.95421163 321.09 Ki 1700 790000 Kinetic NR 7.8 -788300 -464.7059 1OWB None NA Not in interface P0ABH7 ESCHERICHIA COLI TRANSFERASE X-RAY DIFFRACTION 2.2 0.162 0.21899999999999997 HEXAMERIC (AUTHOR) 12824188
NAD(P) transhydrogenase D135N YES A 3.3077 1.8% loop or irregular saturated NAI " NADH C21 H29 N7 O14 P2 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O Bound ligand NON-POLYMER 665.441 44 -3.0108 18 8 11 5 246.667004981 317.62 KD 18000 16000 Calorimetry 20 8 2000 1.1250 1L7E None -0.271 Not in interface Q2RSB2 RHODOSPIRILLUM RUBRUM OXIDOREDUCTASE X-RAY DIFFRACTION 1.9 0.251 0.282 DIMERIC (AUTHOR) 16533815
NAD(P) transhydrogenase D135N YES A 3.3077 1.8% loop or irregular saturated NAI " NADH C21 H29 N7 O14 P2 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O Bound ligand NON-POLYMER 665.441 44 -3.0108 18 8 11 5 246.667004981 317.62 KD 18000 20000 Tryptophan fluorescence 20 NR -2000 -1.1111 1L7E None -0.271 Not in interface Q2RSB2 RHODOSPIRILLUM RUBRUM OXIDOREDUCTASE X-RAY DIFFRACTION 1.9 0.251 0.282 DIMERIC (AUTHOR) 16533815
NAD(P) transhydrogenase Q132N YES A 3.18065 60.7% 310 helix saturated NAI " NADH C21 H29 N7 O14 P2 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O Bound ligand NON-POLYMER 665.441 44 -3.0108 18 8 11 5 246.667004981 317.62 KD 18000 25000 Calorimetry 20 8 -7000 -1.3889 1L7E None -0.109 Not in interface Q2RSB2 RHODOSPIRILLUM RUBRUM OXIDOREDUCTASE X-RAY DIFFRACTION 1.9 0.251 0.282 DIMERIC (AUTHOR) 16533815
NAD(P) transhydrogenase Q132N YES A 3.18065 60.7% 310 helix saturated NAI " NADH C21 H29 N7 O14 P2 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O Bound ligand NON-POLYMER 665.441 44 -3.0108 18 8 11 5 246.667004981 317.62 KD 18000 20000 Tryptophan fluorescence 20 NR -2000 -1.1111 1L7E None -0.109 Not in interface Q2RSB2 RHODOSPIRILLUM RUBRUM OXIDOREDUCTASE X-RAY DIFFRACTION 1.9 0.251 0.282 DIMERIC (AUTHOR) 16533815
NAD(P) transhydrogenase R127A YES A 2.89797 22.6% loop or irregular unsaturated NAI " NADH C21 H29 N7 O14 P2 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O Bound ligand NON-POLYMER 665.441 44 -3.0108 18 8 11 5 246.667004981 317.62 KD 18000 700000 Calorimetry 20 8 -682000 -38.8889 1L7E None -0.244 Not in interface Q2RSB2 RHODOSPIRILLUM RUBRUM OXIDOREDUCTASE X-RAY DIFFRACTION 1.9 0.251 0.282 DIMERIC (AUTHOR) 16533815
NAD(P) transhydrogenase R127M YES A 2.89797 22.6% loop or irregular unsaturated NAI " NADH C21 H29 N7 O14 P2 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O Bound ligand NON-POLYMER 665.441 44 -3.0108 18 8 11 5 246.667004981 317.62 KD 18000 700000 Calorimetry 20 8 -682000 -38.8889 1L7E None -0.347 Not in interface Q2RSB2 RHODOSPIRILLUM RUBRUM OXIDOREDUCTASE X-RAY DIFFRACTION 1.9 0.251 0.282 DIMERIC (AUTHOR) 16533815
NAD(P) transhydrogenase S138A YES A 3.24808 24.4% alpha helix no hbonds NAI " NADH C21 H29 N7 O14 P2 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O Bound ligand NON-POLYMER 665.441 44 -3.0108 18 8 11 5 246.667004981 317.62 KD 18000 24000 Calorimetry 20 8 -6000 -1.3333 1L7E None -0.362 Not in interface Q2RSB2 RHODOSPIRILLUM RUBRUM OXIDOREDUCTASE X-RAY DIFFRACTION 1.9 0.251 0.282 DIMERIC (AUTHOR) 16533815
NAD(P) transhydrogenase S138A YES A 3.24808 24.4% alpha helix no hbonds NAI " NADH C21 H29 N7 O14 P2 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O Bound ligand NON-POLYMER 665.441 44 -3.0108 18 8 11 5 246.667004981 317.62 KD 18000 23000 Tryptophan fluorescence 20 NR -5000 -1.2778 1L7E None -0.362 Not in interface Q2RSB2 RHODOSPIRILLUM RUBRUM OXIDOREDUCTASE X-RAY DIFFRACTION 1.9 0.251 0.282 DIMERIC (AUTHOR) 16533815
Alcohol Dehydrogenase E chain T178S YES A 3.52244 0.1% alpha helix no hbonds NAJ " NICOTINAMIDE-ADENINE-DINUCLEOTIDE (ACIDIC FORM) C21 H27 N7 O14 P2 c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4nc[nH+]c5N)O)O)O)O)C( Bound ligand NON-POLYMER 663.425 44 -5.9915 18 6 11 5 245.95421163 325.17 Ki 31000 14000 Kinetic 25 8 17000 2.2143 1N92 None -1.692 Not in interface P00327 EQUUS CABALLUS OXIDOREDUCTASE X-RAY DIFFRACTION 1.47 0.151 0.183 DIMERIC (AUTHOR) 12627956
Alcohol Dehydrogenase E chain T178V YES A 3.52244 0.1% alpha helix no hbonds NAJ " NICOTINAMIDE-ADENINE-DINUCLEOTIDE (ACIDIC FORM) C21 H27 N7 O14 P2 c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4nc[nH+]c5N)O)O)O)O)C( Bound ligand NON-POLYMER 663.425 44 -5.9915 18 6 11 5 245.95421163 325.17 Ki 31000 260000 Kinetic 25 8 -229000 -8.3871 1N92 None -0.793 Not in interface P00327 EQUUS CABALLUS OXIDOREDUCTASE X-RAY DIFFRACTION 1.47 0.151 0.183 DIMERIC (AUTHOR) 12627956
Alcohol Dehydrogenase E chain V203A YES A 2.98408 0% alpha helix no hbonds NAJ " NICOTINAMIDE-ADENINE-DINUCLEOTIDE (ACIDIC FORM) C21 H27 N7 O14 P2 c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4nc[nH+]c5N)O)O)O)O)C( Bound ligand NON-POLYMER 663.425 44 -5.9915 18 6 11 5 245.95421163 325.17 Ki 31000 29000 Kinetic 25 8 2000 1.0690 1N92 None -1.373 Not in interface P00327 EQUUS CABALLUS OXIDOREDUCTASE X-RAY DIFFRACTION 1.47 0.151 0.183 DIMERIC (AUTHOR) 12627956
Alcohol Dehydrogenase E chain V292A YES A 2.93458 0.3% loop or irregular no hbonds NAJ " NICOTINAMIDE-ADENINE-DINUCLEOTIDE (ACIDIC FORM) C21 H27 N7 O14 P2 c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4nc[nH+]c5N)O)O)O)O)C( Bound ligand NON-POLYMER 663.425 44 -5.9915 18 6 11 5 245.95421163 325.17 Ki 31000 1100000 Kinetic 25 8 -1069000 -35.4839 1N92 None -2.097 Not in interface P00327 EQUUS CABALLUS OXIDOREDUCTASE X-RAY DIFFRACTION 1.47 0.151 0.183 DIMERIC (AUTHOR) 12627956
Alcohol Dehydrogenase E chain V292S YES A 2.93458 0.3% loop or irregular no hbonds NAJ " NICOTINAMIDE-ADENINE-DINUCLEOTIDE (ACIDIC FORM) C21 H27 N7 O14 P2 c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4nc[nH+]c5N)O)O)O)O)C( Bound ligand NON-POLYMER 663.425 44 -5.9915 18 6 11 5 245.95421163 325.17 Ki 31000 1600000 Kinetic 25 8 -1569000 -51.6129 1N92 None -2.279 Not in interface P00327 EQUUS CABALLUS OXIDOREDUCTASE X-RAY DIFFRACTION 1.47 0.151 0.183 DIMERIC (AUTHOR) 12627956
Alcohol Dehydrogenase E chain V292T YES A 2.93458 0.3% loop or irregular no hbonds NAJ " NICOTINAMIDE-ADENINE-DINUCLEOTIDE (ACIDIC FORM) C21 H27 N7 O14 P2 c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4nc[nH+]c5N)O)O)O)O)C( Bound ligand NON-POLYMER 663.425 44 -5.9915 18 6 11 5 245.95421163 325.17 Ki 31000 930000 Kinetic 25 8 -899000 -30 1N92 1N8K -1.955 Not in interface P00327 EQUUS CABALLUS OXIDOREDUCTASE X-RAY DIFFRACTION 1.47 0.151 0.183 DIMERIC (AUTHOR) 12627956
Aldehyde dehydrogenase 1 family, member L1 C707A YES A 2.71683 0% h-bonded turn saturated NAP " NADP C21 H28 N7 O17 P3 c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O Bound ligand NON-POLYMER 743.405 48 -4.1797 19 8 13 5 267.411601286 367.62 KD 910 9200 Fluorescence NR 7.5 -8290 -10.1099 2O2Q 3RHQ -2.35 Not in interface P28037 RATTUS NORVEGICUS OXIDOREDUCTASE X-RAY DIFFRACTION 2.0 0.168 0.19 TETRAMERIC (AUTHOR) 21540484
Aldehyde dehydrogenase 1 family, member L1 E673A YES A 3.17469 1.8% extended strand no hbonds NAP " NADP C21 H28 N7 O17 P3 c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O Bound ligand NON-POLYMER 743.405 48 -4.1797 19 8 13 5 267.411601286 367.62 KD 910 7.30 Fluorescence NR 7.5 902.70 124.6575 2O2Q 3RHJ -1.041 Not in interface P28037 RATTUS NORVEGICUS OXIDOREDUCTASE X-RAY DIFFRACTION 2.0 0.168 0.19 TETRAMERIC (AUTHOR) 21540484
Aldehyde dehydrogenase 1 family, member L1 E673Q YES A 3.17469 1.8% extended strand no hbonds NAP " NADP C21 H28 N7 O17 P3 c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O Bound ligand NON-POLYMER 743.405 48 -4.1797 19 8 13 5 267.411601286 367.62 KD 910 260 Fluorescence NR 7.5 650 3.50 2O2Q 3RHO -0.549 Not in interface P28037 RATTUS NORVEGICUS OXIDOREDUCTASE X-RAY DIFFRACTION 2.0 0.168 0.19 TETRAMERIC (AUTHOR) 21540484
Dihydrofolate reductase type 2 Q67H YES A 2.95129 No reference PDB No reference PDB No reference PDB NAP " NADP C21 H28 N7 O17 P3 c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O Bound ligand NON-POLYMER 743.405 48 -4.1797 19 8 13 5 267.411601286 367.62 KD 99000 3400 ITC 28 8 95600 29.1176 None 2P4T NA Not in interface P00383 ESCHERICHIA COLI OXIDOREDUCTASE X-RAY DIFFRACTION 1.15 0.19 0.215 TETRAMERIC (AUTHOR) 9543003
Aldo-keto reductase family 1 member C2 R301L NO A 14.9864 47.5% loop or irregular no hbonds NAP " NADP C21 H28 N7 O17 P3 c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O Bound ligand NON-POLYMER 743.405 48 -4.1797 19 8 13 5 267.411601286 367.62 KD 880 840 Fluorescence 25 7.5 40 1.0476 1XJB None 0.01 Not in interface P52895 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.9 0.174 0.19899999999999998 DIMERIC (AUTHOR) 15929998
Aldo-keto reductase family 1 member C2 R304L NO A 9.1919 19% loop or irregular no hbonds NAP " NADP C21 H28 N7 O17 P3 c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O Bound ligand NON-POLYMER 743.405 48 -4.1797 19 8 13 5 267.411601286 367.62 KD 880 1740 Fluorescence 25 7.5 -860 -1.9773 1XJB None -0.043 Not in interface P52895 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.9 0.174 0.19899999999999998 DIMERIC (AUTHOR) 15929998
Aldehyde dehydrogenase 1 family, member L1 C707A NO A 6.823169999999999 6.7% h-bonded turn saturated NDP " NADPH C21 H30 N7 O17 P3 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O Bound ligand NON-POLYMER 745.421 48 -2.8938 19 9 13 5 268.124394637 364.15 KD 29200 5700 Fluorescence NR 7.5 23500 5.1228 2O2R 3RHR -2.368 Not in interface P28037 RATTUS NORVEGICUS OXIDOREDUCTASE X-RAY DIFFRACTION 2.2 0.18 0.20199999999999999 TETRAMERIC (AUTHOR) 21540484
Dihydrofolate reductase N64F NO A 12.909 51.1% 310 helix saturated NDP " NADPH C21 H30 N7 O17 P3 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O Bound ligand NON-POLYMER 745.421 48 -2.8938 19 9 13 5 268.124394637 364.15 Km 4500 7500 Kinetic 37 7.4 -3000 -1.6667 2W3A None -0.523 Not in interface P00374 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.5 0.179 0.214 MONOMERIC (AUTHOR) 21684339
Dihydrofolate reductase N64S NO A 12.909 51.1% 310 helix saturated NDP " NADPH C21 H30 N7 O17 P3 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O Bound ligand NON-POLYMER 745.421 48 -2.8938 19 9 13 5 268.124394637 364.15 Km 4500 6300 Kinetic 37 7.4 -1800 -1.40 2W3A None -0.252 Not in interface P00374 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.5 0.179 0.214 MONOMERIC (AUTHOR) 21684339
Dihydrofolate reductase Q35K NO A 10.93 38.6% alpha helix saturated NDP " NADPH C21 H30 N7 O17 P3 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O Bound ligand NON-POLYMER 745.421 48 -2.8938 19 9 13 5 268.124394637 364.15 Km 4500 12500 Kinetic 37 7.4 -8000 -2.7778 2W3A None 0.012 Not in interface P00374 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.5 0.179 0.214 MONOMERIC (AUTHOR) 21684339
Dihydrofolate reductase Q35K/N64F NO A 10.93 nan nan nan NDP " NADPH C21 H30 N7 O17 P3 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O Bound ligand NON-POLYMER 745.421 48 -2.8938 19 9 13 5 268.124394637 364.15 Km 4500 5700 Kinetic 37 7.4 -1200 -1.2667 2W3A None NA Not in interface P00374 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.5 0.179 0.214 MONOMERIC (AUTHOR) 21684339
Dihydrofolate reductase Q35K/N64S NO A 10.93 nan nan nan NDP " NADPH C21 H30 N7 O17 P3 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O Bound ligand NON-POLYMER 745.421 48 -2.8938 19 9 13 5 268.124394637 364.15 Km 4500 6600 Kinetic 37 7.4 -2100 -1.4667 2W3A None NA Not in interface P00374 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.5 0.179 0.214 MONOMERIC (AUTHOR) 21684339
Dihydrofolate reductase Q35S NO A 10.93 38.6% alpha helix saturated NDP " NADPH C21 H30 N7 O17 P3 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O Bound ligand NON-POLYMER 745.421 48 -2.8938 19 9 13 5 268.124394637 364.15 Km 4500 3800 Kinetic 37 7.4 700 1.1842 2W3A None -1.252 Not in interface P00374 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.5 0.179 0.214 MONOMERIC (AUTHOR) 21684339
Dihydrofolate reductase Q35S/N64F NO A 10.93 nan nan nan NDP " NADPH C21 H30 N7 O17 P3 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O Bound ligand NON-POLYMER 745.421 48 -2.8938 19 9 13 5 268.124394637 364.15 Km 4500 5600 Kinetic 37 7.4 -1100 -1.2444 2W3A None NA Not in interface P00374 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.5 0.179 0.214 MONOMERIC (AUTHOR) 21684339
Dihydrofolate reductase Q35S/N64S NO A 10.93 nan nan nan NDP " NADPH C21 H30 N7 O17 P3 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O Bound ligand NON-POLYMER 745.421 48 -2.8938 19 9 13 5 268.124394637 364.15 Km 4500 5300 Kinetic 37 7.4 -800 -1.1778 2W3A None NA Not in interface P00374 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.5 0.179 0.214 MONOMERIC (AUTHOR) 21684339
DIHYDROFOLATE REDUCTASE TYPE 1 FROM TN4003 Y98F/A43G YES A 3.3260400000000003 nan nan nan NDP " NADPH C21 H30 N7 O17 P3 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O Bound ligand NON-POLYMER 745.421 48 -2.8938 19 9 13 5 268.124394637 364.15 KD 2370 14 ITC 4 7.2 2356 169.2857 2W9S None NA Not in interface P13955 STAPHYLOCOCCUS AUREUS OXIDOREDUCTASE X-RAY DIFFRACTION 1.8 0.20197 0.23664000000000002 MONOMERIC (AUTHOR) 19280600
Main hemagglutinin component F179I NO A 21.4206 47.6% loop or irregular no hbonds NGA " N-ACETYL-D-GALACTOSAMINE C8 H15 N O6 CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)O)O Saccharide D-SACCHARIDE 221.208 15 -3.0776 6 5 3 1 86.289879197 119.25 KD 29900000 51500000 ITC 30 7.4 -21600000 -1.7224 3AJ5 3AJ6 -1.029 Not in interface P46084 CLOSTRIDIUM BOTULINUM TOXIN X-RAY DIFFRACTION 1.8 0.165 0.20199999999999999 MONOMERIC (AUTHOR) 21640703
Main hemagglutinin component W176A NO A 14.7466 40.9% extended strand no hbonds NGA " N-ACETYL-D-GALACTOSAMINE C8 H15 N O6 CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)O)O Saccharide D-SACCHARIDE 221.208 15 -3.0776 6 5 3 1 86.289879197 119.25 KD 29900000 61300000 ITC 30 7.4 -31400000 -2.0502 3AJ5 None -2.897 Not in interface P46084 CLOSTRIDIUM BOTULINUM TOXIN X-RAY DIFFRACTION 1.8 0.165 0.20199999999999999 MONOMERIC (AUTHOR) 21640703
Main hemagglutinin component W176A/D271F YES A 3.2042599999999997 nan nan nan NGA " N-ACETYL-D-GALACTOSAMINE C8 H15 N O6 CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)O)O Saccharide D-SACCHARIDE 221.208 15 -3.0776 6 5 3 1 86.289879197 119.25 KD 29900000 1200000 ITC 30 7.4 28700000 24.9167 3AJ5 None NA Not in interface P46084 CLOSTRIDIUM BOTULINUM TOXIN X-RAY DIFFRACTION 1.8 0.165 0.20199999999999999 MONOMERIC (AUTHOR) 21640703
Anti-tumor lectin E66A YES A 4.12176 44.5% 310 helix no hbonds NPO / A2G / GAL " p-Nitrophenyl Thomsen-Friedenreich disaccharide Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure KD 86210 37450 ITC 25 NR 48760 2.3020 3M3C 3M3E -0.265 Not in interface Q6WY08 AGROCYBE AEGERITA HYDROLASE X-RAY DIFFRACTION 2.0 0.188 0.221 DIMERIC (AUTHOR) 20530247
Anti-tumor lectin R85A YES A 3.44004 32.3% extended strand saturated NPO / A2G / GAL " p-Nitrophenyl Thomsen-Friedenreich disaccharide Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure KD 86210 250630 ITC 25 NR -164420 -2.9072 3M3C 3M3O -1.071 Not in interface Q6WY08 AGROCYBE AEGERITA HYDROLASE X-RAY DIFFRACTION 2.0 0.188 0.221 DIMERIC (AUTHOR) 20530247
CYTOCHROME P450 MONOOXYGENASE D50N YES A 4.5774300000000006 No reference PDB No reference PDB No reference PDB NRB " NARBOMYCIN C28 H47 N O7 CC[C@@H]1[C@@H](C=CC(=O)[C@@H](C[C@@H]([C@@H]([C@@H](C(=O)[C@H](C(=O)O1)C)C)O[C@@H]2[C@@H]([C@@H](C[C@@H](O2)C)N(C)C)O)C)C)C Bound ligand NON-POLYMER 509.675 36 3.398 8 1 4 2 216.270692188 102.37 KD 234500 171900 Equilibrium Binding NR 7.3 62600 1.3642 None 2VZM NA Not in interface O87605 STREPTOMYCES VENEZUELAE OXIDOREDUCTASE X-RAY DIFFRACTION 1.85 0.16512000000000002 0.21079 MONOMERIC (AUTHOR) 19124459
CYTOCHROME P450 MONOOXYGENASE E85Q YES A 3.72393 19.4% alpha helix unsaturated NRB " NARBOMYCIN C28 H47 N O7 CC[C@@H]1[C@@H](C=CC(=O)[C@@H](C[C@@H]([C@@H]([C@@H](C(=O)[C@H](C(=O)O1)C)C)O[C@@H]2[C@@H]([C@@H](C[C@@H](O2)C)N(C)C)O)C)C)C Bound ligand NON-POLYMER 509.675 36 3.398 8 1 4 2 216.270692188 102.37 KD 171900 459000 Equilibrium Binding NR 7.3 -287100 -2.6702 2VZM None -1.172 Not in interface O87605 STREPTOMYCES VENEZUELAE OXIDOREDUCTASE X-RAY DIFFRACTION 1.85 0.16512000000000002 0.21079 MONOMERIC (AUTHOR) 19124459
CYTOCHROME P450 MONOOXYGENASE E85Q/N50D YES A 3.72393 nan nan nan NRB " NARBOMYCIN C28 H47 N O7 CC[C@@H]1[C@@H](C=CC(=O)[C@@H](C[C@@H]([C@@H]([C@@H](C(=O)[C@H](C(=O)O1)C)C)O[C@@H]2[C@@H]([C@@H](C[C@@H](O2)C)N(C)C)O)C)C)C Bound ligand NON-POLYMER 509.675 36 3.398 8 1 4 2 216.270692188 102.37 KD 171900 351600 Equilibrium Binding NR 7.3 -179700 -2.0454 2VZM None NA Not in interface O87605 STREPTOMYCES VENEZUELAE OXIDOREDUCTASE X-RAY DIFFRACTION 1.85 0.16512000000000002 0.21079 MONOMERIC (AUTHOR) 19124459
CYTOCHROME P450 MONOOXYGENASE E94Q YES A 4.22996 17.9% 310 helix unsaturated NRB " NARBOMYCIN C28 H47 N O7 CC[C@@H]1[C@@H](C=CC(=O)[C@@H](C[C@@H]([C@@H]([C@@H](C(=O)[C@H](C(=O)O1)C)C)O[C@@H]2[C@@H]([C@@H](C[C@@H](O2)C)N(C)C)O)C)C)C Bound ligand NON-POLYMER 509.675 36 3.398 8 1 4 2 216.270692188 102.37 KD 171900 861000 Equilibrium Binding NR 7.3 -689100 -5.0087 2VZM None -1.263 Not in interface O87605 STREPTOMYCES VENEZUELAE OXIDOREDUCTASE X-RAY DIFFRACTION 1.85 0.16512000000000002 0.21079 MONOMERIC (AUTHOR) 19124459
CYTOCHROME P450 MONOOXYGENASE E94Q/N50D YES A 4.22996 nan nan nan NRB " NARBOMYCIN C28 H47 N O7 CC[C@@H]1[C@@H](C=CC(=O)[C@@H](C[C@@H]([C@@H]([C@@H](C(=O)[C@H](C(=O)O1)C)C)O[C@@H]2[C@@H]([C@@H](C[C@@H](O2)C)N(C)C)O)C)C)C Bound ligand NON-POLYMER 509.675 36 3.398 8 1 4 2 216.270692188 102.37 KD 171900 1056800 Equilibrium Binding NR 7.3 -884900 -6.1478 2VZM None NA Not in interface O87605 STREPTOMYCES VENEZUELAE OXIDOREDUCTASE X-RAY DIFFRACTION 1.85 0.16512000000000002 0.21079 MONOMERIC (AUTHOR) 19124459
Aldose reductase C298A YES A 4.24686 1.1% loop or irregular saturated OHP " (2-hydroxyphenyl)acetic acid C8 H8 O3 c1ccc(c(c1)CC(=O)O)O Bound ligand NON-POLYMER 152.147 11 1.0193 2 2 2 1 63.9112769527 57.53 Ki 3500 18100 Kinetic 25 7 -14600 -5.1714 2INZ None -1.857 Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.95 0.228 0.259 MONOMERIC (AUTHOR) 17083960
Aldose reductase C298A/W219Y YES A 4.24686 nan nan nan OHP " (2-hydroxyphenyl)acetic acid C8 H8 O3 c1ccc(c(c1)CC(=O)O)O Bound ligand NON-POLYMER 152.147 11 1.0193 2 2 2 1 63.9112769527 57.53 Ki 3500 32000 Kinetic 25 7 -28500 -9.1429 2INZ None NA Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.95 0.228 0.259 MONOMERIC (AUTHOR) 17083960
Adipocyte lipid-binding protein (ALBP) I73E/A75V/D77G YES A 3.4574199999999995 No reference PDB No reference PDB No reference PDB OLA " Oleic Acid C18 H34 O2 CCCCCCCCC=C/CCCCCCCC(=O)O Bound ligand NON-POLYMER 282.461 20 6.1085 1 1 15 0 125.209419793 37.3 Ki 1800 300 Fluorescence 25 7.2 1500 6 None 1G74 NA Not in interface P04117 MUS MUSCULUS LIPID BINDING PROTEIN X-RAY DIFFRACTION 1.7 0.20800000000000002 0.23800000000000002 MONOMERIC (AUTHOR) 14594993
DIHYDROOROTATE DEHYDROGENASE A K136E NO A 10.0004 50.2% loop or irregular unsaturated ORO " OROTIC ACID C5 H4 N2 O4 C1=C(NC(=O)NC1=O)C(=O)O Bound ligand NON-POLYMER 156.096 11 -2.2024 3 3 1 1 59.5144412481 103.02 KD 29000 7600 Competition NR NR 21400 3.8158 2DOR 1OVD -0.02 Not in interface A2RJT9 LACTOCOCCUS LACTIS OXIDOREDUCTASE X-RAY DIFFRACTION 2.0 0.161 0.187 DIMERIC (AUTHOR) 12732650
DIHYDROOROTATE DEHYDROGENASE A K213E NO A 8.62275 28.2% 310 helix unsaturated ORO " OROTIC ACID C5 H4 N2 O4 C1=C(NC(=O)NC1=O)C(=O)O Bound ligand NON-POLYMER 156.096 11 -2.2024 3 3 1 1 59.5144412481 103.02 KD 29000 117000 Competition NR NR -88000 -4.0345 2DOR 1JQV -0.059 Not in interface A2RJT9 LACTOCOCCUS LACTIS OXIDOREDUCTASE X-RAY DIFFRACTION 2.0 0.161 0.187 DIMERIC (AUTHOR) 12732650
DIHYDROOROTATE DEHYDROGENASE A N127A YES A 2.91983 0% extended strand saturated ORO " OROTIC ACID C5 H4 N2 O4 C1=C(NC(=O)NC1=O)C(=O)O Bound ligand NON-POLYMER 156.096 11 -2.2024 3 3 1 1 59.5144412481 103.02 KD 29000 394000 Competition NR NR -365000 -13.5862 2DOR None -0.318 Not in interface A2RJT9 LACTOCOCCUS LACTIS OXIDOREDUCTASE X-RAY DIFFRACTION 2.0 0.161 0.187 DIMERIC (AUTHOR) 12732650
DIHYDROOROTATE DEHYDROGENASE A N193A YES A 2.8496 0.3% loop or irregular no hbonds ORO " OROTIC ACID C5 H4 N2 O4 C1=C(NC(=O)NC1=O)C(=O)O Bound ligand NON-POLYMER 156.096 11 -2.2024 3 3 1 1 59.5144412481 103.02 KD 29000 11600000 Competition NR NR -11571000 -400 2DOR None -0.408 Not in interface A2RJT9 LACTOCOCCUS LACTIS OXIDOREDUCTASE X-RAY DIFFRACTION 2.0 0.161 0.187 DIMERIC (AUTHOR) 12732650
DIHYDROOROTATE DEHYDROGENASE A N67A YES A 3.18887 1% extended strand saturated ORO " OROTIC ACID C5 H4 N2 O4 C1=C(NC(=O)NC1=O)C(=O)O Bound ligand NON-POLYMER 156.096 11 -2.2024 3 3 1 1 59.5144412481 103.02 KD 29000 44000 Competition NR NR -15000 -1.5172 2DOR 1JRC -1.022 Not in interface A2RJT9 LACTOCOCCUS LACTIS OXIDOREDUCTASE X-RAY DIFFRACTION 2.0 0.161 0.187 DIMERIC (AUTHOR) 12732650
DIHYDROOROTATE DEHYDROGENASE A P131A YES A 3.5731800000000002 1.7% loop or irregular no hbonds ORO " OROTIC ACID C5 H4 N2 O4 C1=C(NC(=O)NC1=O)C(=O)O Bound ligand NON-POLYMER 156.096 11 -2.2024 3 3 1 1 59.5144412481 103.02 KD 29000 40000 Competition NR NR -11000 -1.3793 2DOR None -0.367 Not in interface A2RJT9 LACTOCOCCUS LACTIS OXIDOREDUCTASE X-RAY DIFFRACTION 2.0 0.161 0.187 DIMERIC (AUTHOR) 12732650
DIHYDROOROTATE DEHYDROGENASE A P56A NO A 10.7174 61.7% loop or irregular no hbonds ORO " OROTIC ACID C5 H4 N2 O4 C1=C(NC(=O)NC1=O)C(=O)O Bound ligand NON-POLYMER 156.096 11 -2.2024 3 3 1 1 59.5144412481 103.02 KD 29000 1450000 Competition NR NR -1421000 -50 2DOR 1JRB -1.452 Not in interface A2RJT9 LACTOCOCCUS LACTIS OXIDOREDUCTASE X-RAY DIFFRACTION 2.0 0.161 0.187 DIMERIC (AUTHOR) 12732650
DIHYDROOROTATE DEHYDROGENASE A R50E NO A 7.5267100000000005 28.7% residue in isolated beta-bridge saturated ORO " OROTIC ACID C5 H4 N2 O4 C1=C(NC(=O)NC1=O)C(=O)O Bound ligand NON-POLYMER 156.096 11 -2.2024 3 3 1 1 59.5144412481 103.02 KD 29000 92000 Competition NR NR -63000 -3.1724 2DOR None -0.437 Not in interface A2RJT9 LACTOCOCCUS LACTIS OXIDOREDUCTASE X-RAY DIFFRACTION 2.0 0.161 0.187 DIMERIC (AUTHOR) 12732650
DIHYDROOROTATE DEHYDROGENASE A R57A NO A 6.90508 18.4% loop or irregular saturated ORO " OROTIC ACID C5 H4 N2 O4 C1=C(NC(=O)NC1=O)C(=O)O Bound ligand NON-POLYMER 156.096 11 -2.2024 3 3 1 1 59.5144412481 103.02 KD 29000 95000 Competition NR NR -66000 -3.2759 2DOR 1JQX -1.589 Not in interface A2RJT9 LACTOCOCCUS LACTIS OXIDOREDUCTASE X-RAY DIFFRACTION 2.0 0.161 0.187 DIMERIC (AUTHOR) 12732650
DIHYDROOROTATE DEHYDROGENASE A S129A YES A 4.044169999999999 0.1% loop or irregular no hbonds ORO " OROTIC ACID C5 H4 N2 O4 C1=C(NC(=O)NC1=O)C(=O)O Bound ligand NON-POLYMER 156.096 11 -2.2024 3 3 1 1 59.5144412481 103.02 KD 29000 91000 Competition NR NR -62000 -3.1379 2DOR None -0.318 Not in interface A2RJT9 LACTOCOCCUS LACTIS OXIDOREDUCTASE X-RAY DIFFRACTION 2.0 0.161 0.187 DIMERIC (AUTHOR) 12732650
Phosphoenolpyruvate carboxykinase, cytosolic [GTP] A467G YES A 3.7936300000000003 2.4% bend no hbonds OXL " Oxalate C2 O4 C(=O)(C(=O)[O-])[O-] Bound ligand NON-POLYMER 88.019 6 -3.5138 4 0 1 0 33.0157048467 80.26 KD 106000 860000 Fluorescence Quenching 15 7.5 -754000 -8.1132 3DT4 3MOF -1.44 Not in interface P07379 RATTUS NORVEGICUS LYASE X-RAY DIFFRACTION 1.45 0.175 0.203 DIMERIC (AUTHOR) 20476774
Aldose reductase C298A YES A 4.79893 4.6% loop or irregular saturated PAC " 2-phenylacetic acid C8 H8 O2 c1ccc(cc1)CC(=O)O Bound ligand NON-POLYMER 136.148 10 1.3137 1 1 2 1 59.1170432005 37.3 Ki 96000 303000 Kinetic 25 7 -207000 -3.1562 2INE None -1.352 Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.9 0.17800000000000002 0.226 MONOMERIC (AUTHOR) 17083960
Aldose reductase C298A/W219Y YES A 4.17479 nan nan nan PAC " 2-phenylacetic acid C8 H8 O2 c1ccc(cc1)CC(=O)O Bound ligand NON-POLYMER 136.148 10 1.3137 1 1 2 1 59.1170432005 37.3 Ki 96000 360000 Kinetic 25 7 -264000 -3.750 2INE 2ISF NA Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.9 0.17800000000000002 0.226 MONOMERIC (AUTHOR) 17083960
Phosphoethanolamine N-methyltransferase H132A YES A 4.78083 14.1% 310 helix no hbonds PC " pCho C5 H15 N O4 P C[N+](C)(C)CCOP(=O)(O)O Bound ligand NON-POLYMER 184.151 11 -0.1981 2 2 4 0 66.4204480506 66.76 KD 23400 26000 ITC 20 NR -2600 -1.1111 3UJ9 3UJC -1.764 Not in interface Q6T755 PLASMODIUM FALCIPARUM TRANSFERASE X-RAY DIFFRACTION 1.24 0.147 0.17300000000000001 MONOMERIC (AUTHOR) 22117061
Phosphoethanolamine N-methyltransferase Y19F YES A 3.24637 4.7% h-bonded turn saturated PC " pCho C5 H15 N O4 P C[N+](C)(C)CCOP(=O)(O)O Bound ligand NON-POLYMER 184.151 11 -0.1981 2 2 4 0 66.4204480506 66.76 KD 23400 20200 ITC 20 NR 3200 1.1584 3UJ9 3UJD -1.068 Not in interface Q6T755 PLASMODIUM FALCIPARUM TRANSFERASE X-RAY DIFFRACTION 1.24 0.147 0.17300000000000001 MONOMERIC (AUTHOR) 22117061
FAB FRAGMENT OF CATALYTIC ANTIBODY 15A9 K96A YES B 3.39511 18.3% extended strand unsaturated PDD " N-(5'-PHOSPHOPYRIDOXYL)-D-ALANINE C11 H17 N2 O7 P Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@H](C)C(=O)O)O Bound ligand D-PEPTIDE LINKING 320.236 21 -0.03618 6 5 7 1 120.392178983 149.21 KD 2400 27100 Fluorescence Quenching 25 7.5 -24700 -11.2917 2BMK None -1.16 Not in interface nan MUS MUSCULUS IMMUNE SYSTEM X-RAY DIFFRACTION 2.3 0.2097 0.2725 DIMERIC (AUTHOR) 16790434
FAB FRAGMENT OF CATALYTIC ANTIBODY 15A9 Y100BF NO B 7.1979999999999995 74.7% 310 helix no hbonds PDD " N-(5'-PHOSPHOPYRIDOXYL)-D-ALANINE C11 H17 N2 O7 P Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@H](C)C(=O)O)O Bound ligand D-PEPTIDE LINKING 320.236 21 -0.03618 6 5 7 1 120.392178983 149.21 KD 2400 1800 Fluorescence Quenching 25 7.5 600 1.3333 2BMK None -0.443 Not in interface nan MUS MUSCULUS IMMUNE SYSTEM X-RAY DIFFRACTION 2.3 0.2097 0.2725 DIMERIC (AUTHOR) 16790434
FAB FRAGMENT OF CATALYTIC ANTIBODY 15A9 Y100BK NO B 7.1979999999999995 74.7% 310 helix no hbonds PDD " N-(5'-PHOSPHOPYRIDOXYL)-D-ALANINE C11 H17 N2 O7 P Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@H](C)C(=O)O)O Bound ligand D-PEPTIDE LINKING 320.236 21 -0.03618 6 5 7 1 120.392178983 149.21 KD 2400 3400 Fluorescence Quenching 25 7.5 -1000 -1.4167 2BMK None -0.459 Not in interface nan MUS MUSCULUS IMMUNE SYSTEM X-RAY DIFFRACTION 2.3 0.2097 0.2725 DIMERIC (AUTHOR) 16790434
Alcohol Dehydrogenase E chain F93A YES A 3.3879099999999998 0.3% bend no hbonds PFB " Pentafluorobenzyl alcohol C7 H3 F5 O C(c1c(c(c(c(c1F)F)F)F)F)O Bound ligand NON-POLYMER 198.09 13 1.7225 1 1 1 1 69.4182560007 20.23 Ki 3000 51000 Steady-state kinetic 25 8 -48000 -17 1HLD 1MGO -3.074 Not in interface P00327 EQUUS CABALLUS OXIDOREDUCTASE X-RAY DIFFRACTION 2.1 0.183 0.0 DIMERIC (AUTHOR) 12501206
TRIOSEPHOSPHATE ISOMERASE GLYCOSOMAL A178L NO A 9.198789999999999 No reference PDB No reference PDB No reference PDB PGA " 2-phosphoglycolate C2 H5 O6 P C(C(=O)O)OP(=O)(O)O Bound ligand NON-POLYMER 156.031 9 -0.8197 3 3 3 0 50.3115724028 104.06 Ki 50000 390000 Kinetics 24.85 7.6 -340000 -7.80 None 2V2C NA Not in interface P04789 TRYPANOSOMA BRUCEI BRUCEI ISOMERASE X-RAY DIFFRACTION 1.89 0.139 0.182 DIMERIC (AUTHOR) 18219118
Phosphoenolpyruvate carboxykinase, cytosolic [GTP] A467G YES A 4.25657 2.2% h-bonded turn no hbonds PGA " 2-phosphoglycolate C2 H5 O6 P C(C(=O)O)OP(=O)(O)O Bound ligand NON-POLYMER 156.031 9 -0.8197 3 3 3 0 50.3115724028 104.06 KD 2530000 1460000 Fluorescence Quenching 15 7.5 1070000 1.7329 3DTB 3MOH -1.519 Not in interface P07379 RATTUS NORVEGICUS LYASE X-RAY DIFFRACTION 1.3 0.168 0.193 DIMERIC (AUTHOR) 20476774
TRIOSE PHOSPHATE ISOMERASE E65Q NO A 8.95133 25.2% bend no hbonds PGA " 2-phosphoglycolate C2 H5 O6 P C(C(=O)O)OP(=O)(O)O Bound ligand NON-POLYMER 156.031 9 -0.8197 3 3 3 0 50.3115724028 104.06 Ki 50000 48000 Kinetic 25 NR 2000 1.0417 1AMK 1QDS -1.313 -2.259 P48499 LEISHMANIA MEXICANA GLUCONEOGENESIS X-RAY DIFFRACTION 1.83 0.107 0.0 DIMERIC (AUTHOR) 10235625
Methylglyoxal synthase H98N YES A 2.90238 12.9% loop or irregular saturated PGA " 2-phosphoglycolate C2 H5 O6 P C(C(=O)O)OP(=O)(O)O Bound ligand NON-POLYMER 156.031 9 -0.8197 3 3 3 0 50.3115724028 104.06 Ki 2000 5800 Kinetics NR 7 -3800 -2.90 1EGH 1S89 -0.99 Not in interface P0A731 ESCHERICHIA COLI LYASE X-RAY DIFFRACTION 2.0 0.187 0.21899999999999997 HEXAMERIC (AUTHOR) 15049687
TRIOSEPHOSPHATE ISOMERASE GLYCOSOMAL P168A NO A 5.72471 No reference PDB No reference PDB No reference PDB PGA " 2-phosphoglycolate C2 H5 O6 P C(C(=O)O)OP(=O)(O)O Bound ligand NON-POLYMER 156.031 9 -0.8197 3 3 3 0 50.3115724028 104.06 Ki 50000 200000 Kinetics 25 NR -150000 -4 None 2J27 NA Not in interface P04789 TRYPANOSOMA BRUCEI BRUCEI ISOMERASE X-RAY DIFFRACTION 1.15 0.1417 0.1895 DIMERIC (AUTHOR) 17176070
TRIOSEPHOSPHATE ISOMERASE S96P NO 1 6.11802 14.9% alpha helix saturated PGH " PHOSPHOGLYCOLOHYDROXAMIC ACID C2 H6 N O6 P C(C(=O)NO)OP(=O)(O)O Bound ligand NON-POLYMER 171.046 10 -1.3989 4 4 4 0 55.8154730859 116.09 Ki 500 7100 FTIR Spectroscopy 8 7.6 -6600 -14.20 1TPH 1TPW -0.01 -0.204 P00940 GALLUS GALLUS ISOMERASE X-RAY DIFFRACTION 1.8 0.0 0.0 DIMERIC (AUTHOR) 10194358
P-HYDROXYBENZOATE HYDROXYLASE K42S NO A 9.74338 30.4% loop or irregular unsaturated PHB " P-HYDROXYBENZOIC ACID C7 H6 O3 c1cc(ccc1C(=O)O)O Bound ligand NON-POLYMER 138.121 10 1.0904 2 2 1 1 57.5463348383 57.53 KD 120000 100000 Fluorometric titration 25 7 20000 1.20 1BF3 None -1.08 Not in interface P00438 PSEUDOMONAS FLUORESCENS OXIDOREDUCTASE X-RAY DIFFRACTION 2.2 0.175 0.0 DIMERIC (AUTHOR) 9578477
P-HYDROXYBENZOATE HYDROXYLASE K42S NO A 9.74338 30.4% loop or irregular unsaturated PHB " P-HYDROXYBENZOIC ACID C7 H6 O3 c1cc(ccc1C(=O)O)O Bound ligand NON-POLYMER 138.121 10 1.0904 2 2 1 1 57.5463348383 57.53 KD 120000 100000 Fluorometric titration 25 8 20000 1.20 1BF3 None -1.08 Not in interface P00438 PSEUDOMONAS FLUORESCENS OXIDOREDUCTASE X-RAY DIFFRACTION 2.2 0.175 0.0 DIMERIC (AUTHOR) 9578477
P-HYDROXYBENZOATE HYDROXYLASE R42K NO A 9.74338 No reference PDB No reference PDB No reference PDB PHB " P-HYDROXYBENZOIC ACID C7 H6 O3 c1cc(ccc1C(=O)O)O Bound ligand NON-POLYMER 138.121 10 1.0904 2 2 1 1 57.5463348383 57.53 KD 30000 120000 Fluorometric titration 25 7 -90000 -4 None 1BF3 NA Not in interface P00438 PSEUDOMONAS FLUORESCENS OXIDOREDUCTASE X-RAY DIFFRACTION 2.2 0.175 0.0 DIMERIC (AUTHOR) 9578477
P-HYDROXYBENZOATE HYDROXYLASE R42K NO A 9.74338 No reference PDB No reference PDB No reference PDB PHB " P-HYDROXYBENZOIC ACID C7 H6 O3 c1cc(ccc1C(=O)O)O Bound ligand NON-POLYMER 138.121 10 1.0904 2 2 1 1 57.5463348383 57.53 KD 40000 120000 Fluorometric titration 25 8 -80000 -3 None 1BF3 NA Not in interface P00438 PSEUDOMONAS FLUORESCENS OXIDOREDUCTASE X-RAY DIFFRACTION 2.2 0.175 0.0 DIMERIC (AUTHOR) 9578477
pyruvate phosphate dikinase D620N NO A 5.1517599999999995 12.9% loop or irregular unsaturated PPR " PHOSPHONOPYRUVATE C3 H5 O6 P C(C(=O)C(=O)O)P(=O)(O)O Bound ligand NON-POLYMER 168.042 10 -0.7639 3 3 3 0 55.6378211296 111.9 Ki 5000 14000 Kinetics 25 6.8 -9000 -2.80 1KC7 None -1.312 Not in interface P22983 CLOSTRIDIUM SYMBIOSUM TRANSFERASE X-RAY DIFFRACTION 2.2 0.198 0.26899999999999996 DIMERIC (AUTHOR) 11790099
Proline dehydrogenase S540A YES A 3.40804 0.5% extended strand no hbonds PRO " PROLINE C5 H9 N O2 C1C[C@H](NC1)C(=O)O Amino Acid L-PEPTIDE LINKING 115.13 8 -0.177 2 2 1 1 47.6988063677 49.33 Km 100000000 520000000 Kinetic 25 NR -420000000 -5.20 3E2S None -0.839 Not in interface P09546 ESCHERICHIA COLI OXIDOREDUCTASE X-RAY DIFFRACTION 2.0 0.214 0.251 MONOMERIC (AUTHOR) 19140736
Proline dehydrogenase Y540S YES A 3.40804 No reference PDB No reference PDB No reference PDB PRO " PROLINE C5 H9 N O2 C1C[C@H](NC1)C(=O)O Amino Acid L-PEPTIDE LINKING 115.13 8 -0.177 2 2 1 1 47.6988063677 49.33 Km 59000000 100000000 Kinetic 25 NR -41000000 -1.6949 None 3E2S NA Not in interface P09546 ESCHERICHIA COLI OXIDOREDUCTASE X-RAY DIFFRACTION 2.0 0.214 0.251 MONOMERIC (AUTHOR) 19140736
HYPOXANTHINE-GUANINE PHOSPHORIBOSYLTRANSFERASE D150A YES A 2.90307 0.5% bend no hbonds PRP " ALPHA-PHOSPHORIBOSYLPYROPHOSPHORIC ACID C5 H13 O14 P3 C([C@@H]1[C@H]([C@H]([C@H](O1)O[P@@](=O)(O)OP(=O)(O)O)O)O)OP(=O)(O)O Saccharide SACCHARIDE 390.07 22 -2.2313 9 7 7 1 121.855837539 229.74 Km 146000 19900 Kinetic 37 8 126100 7.3367 1FSG None -0.653 Not in interface Q26997 TOXOPLASMA GONDII TRANSFERASE X-RAY DIFFRACTION 1.05 0.122 0.154 TETRAMERIC (AUTHOR) 10545171
Major urinary protein 1 Y120F YES A 2.54477 0.7% extended strand no hbonds PRZ " 2-isobutyl-3-methoxypyrazine C9 H14 N2 O CC(C)Cc1c(nccn1)OC Bound ligand NON-POLYMER 166.22 12 1.6837 3 0 3 1 72.8089548829 35.01 KD 300 1990 ITC 35 7.4 -1690 -6.6333 1QY1 1YP6 -0.739 Not in interface P11588 MUS MUSCULUS TRANSPORT PROTEIN X-RAY DIFFRACTION 1.7 0.18100000000000002 0.21 MONOMERIC (AUTHOR) 16104761
ADENOSINE DEAMINASE D295E YES A 3.00657 No reference PDB No reference PDB No reference PDB PUR " PURINE RIBOSIDE C10 H13 N4 O4 c1c2c(ncn1)n(c[nH+]2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O Bound ligand NON-POLYMER 253.235 18 -2.9494 7 3 2 3 101.506269406 114.77 Ki 9000 9000 Kinetic 30 7.2 0 1 None 1FKW NA Not in interface P03958 MUS MUSCULUS HYDROLASE X-RAY DIFFRACTION 2.4 0.17600000000000002 0.0 MONOMERIC (AUTHOR) 8672487
ADENOSINE DEAMINASE D296A/E295D YES A 2.73127 nan nan nan PUR " PURINE RIBOSIDE C10 H13 N4 O4 c1c2c(ncn1)n(c[nH+]2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O Bound ligand NON-POLYMER 253.235 18 -2.9494 7 3 2 3 101.506269406 114.77 Ki 9000 6000000 Kinetic 30 7.2 -5991000 -666.6667 1FKW None NA Not in interface P03958 MUS MUSCULUS HYDROLASE X-RAY DIFFRACTION 2.4 0.17600000000000002 0.0 MONOMERIC (AUTHOR) 8672487
ADENOSINE DEAMINASE D296N/E295D YES A 2.73127 nan nan nan PUR " PURINE RIBOSIDE C10 H13 N4 O4 c1c2c(ncn1)n(c[nH+]2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O Bound ligand NON-POLYMER 253.235 18 -2.9494 7 3 2 3 101.506269406 114.77 Ki 9000 1440000 Kinetic 30 7.2 -1431000 -160 1FKW None NA Not in interface P03958 MUS MUSCULUS HYDROLASE X-RAY DIFFRACTION 2.4 0.17600000000000002 0.0 MONOMERIC (AUTHOR) 8672487
ADENOSINE DEAMINASE H238A/E295D YES A 3.00657 nan nan nan PUR " PURINE RIBOSIDE C10 H13 N4 O4 c1c2c(ncn1)n(c[nH+]2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O Bound ligand NON-POLYMER 253.235 18 -2.9494 7 3 2 3 101.506269406 114.77 Ki 9000 50000 Kinetic 30 7.2 -41000 -5.5556 1FKW None NA Not in interface P03958 MUS MUSCULUS HYDROLASE X-RAY DIFFRACTION 2.4 0.17600000000000002 0.0 MONOMERIC (AUTHOR) 8942668
ADENOSINE DEAMINASE H238R/E295D YES A 3.00657 nan nan nan PUR " PURINE RIBOSIDE C10 H13 N4 O4 c1c2c(ncn1)n(c[nH+]2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O Bound ligand NON-POLYMER 253.235 18 -2.9494 7 3 2 3 101.506269406 114.77 Ki 9000 19000 Kinetic 30 7.2 -10000 -2.1111 1FKW None NA Not in interface P03958 MUS MUSCULUS HYDROLASE X-RAY DIFFRACTION 2.4 0.17600000000000002 0.0 MONOMERIC (AUTHOR) 8942668
CYTOCHROME P450 MONOOXYGENASE D50N NO A 11.013 No reference PDB No reference PDB No reference PDB PXI " 4-{[4-(DIMETHYLAMINO)-3-HYDROXY-6-METHYLTETRAHYDRO- 2H-PYRAN-2-YL]OXY}-12-ETHYL-3,5,7,11-TETRAMETHYLOXACYCLODODEC- 9-ENE-2,8-DIONE C25 H43 N O6 CC[C@@H]1[C@@H](C=CC(=O)[C@H](C[C@@H]([C@@H]([C@H](C(=O)O1)C)O[C@@H]2[C@H]([C@@H](C[C@@H](O2)C)N(C)C)O)C)C)C Bound ligand NON-POLYMER 453.612 32 3.1928 7 1 4 2 193.014343745 85.3 KD 98900 27200 Equilibrium Binding NR 7.3 71700 3.6360 None 2VZ7 NA Not in interface O87605 STREPTOMYCES VENEZUELAE OXIDOREDUCTASE X-RAY DIFFRACTION 3.2 0.179 0.26 MONOMERIC (AUTHOR) 19124459
CYTOCHROME P450 MONOOXYGENASE E85Q YES A 3.4902699999999998 19.3% alpha helix saturated PXI " 4-{[4-(DIMETHYLAMINO)-3-HYDROXY-6-METHYLTETRAHYDRO- 2H-PYRAN-2-YL]OXY}-12-ETHYL-3,5,7,11-TETRAMETHYLOXACYCLODODEC- 9-ENE-2,8-DIONE C25 H43 N O6 CC[C@@H]1[C@@H](C=CC(=O)[C@H](C[C@@H]([C@@H]([C@H](C(=O)O1)C)O[C@@H]2[C@H]([C@@H](C[C@@H](O2)C)N(C)C)O)C)C)C Bound ligand NON-POLYMER 453.612 32 3.1928 7 1 4 2 193.014343745 85.3 KD 27200 289600 Equilibrium Binding NR 7.3 -262400 -10.6471 2VZ7 None -1.241 Not in interface O87605 STREPTOMYCES VENEZUELAE OXIDOREDUCTASE X-RAY DIFFRACTION 3.2 0.179 0.26 MONOMERIC (AUTHOR) 19124459
CYTOCHROME P450 MONOOXYGENASE E85Q/N50D YES A 3.4902699999999998 nan nan nan PXI " 4-{[4-(DIMETHYLAMINO)-3-HYDROXY-6-METHYLTETRAHYDRO- 2H-PYRAN-2-YL]OXY}-12-ETHYL-3,5,7,11-TETRAMETHYLOXACYCLODODEC- 9-ENE-2,8-DIONE C25 H43 N O6 CC[C@@H]1[C@@H](C=CC(=O)[C@H](C[C@@H]([C@@H]([C@H](C(=O)O1)C)O[C@@H]2[C@H]([C@@H](C[C@@H](O2)C)N(C)C)O)C)C)C Bound ligand NON-POLYMER 453.612 32 3.1928 7 1 4 2 193.014343745 85.3 KD 27200 340300 Equilibrium Binding NR 7.3 -313100 -12.5110 2VZ7 None NA Not in interface O87605 STREPTOMYCES VENEZUELAE OXIDOREDUCTASE X-RAY DIFFRACTION 3.2 0.179 0.26 MONOMERIC (AUTHOR) 19124459
Malate synthase G R338K YES A 2.9043799999999997 0% extended strand no hbonds PYR " PYRUVIC ACID C3 H4 O3 CC(=O)C(=O)O Bound ligand NON-POLYMER 88.062 6 -0.34 2 1 1 0 34.5864132089 54.37 Ki 1000000 1600000 Kinetic 37 8 -600000 -1.60 1P7T None -1.628 Not in interface P37330 ESCHERICHIA COLI STR. K12 SUBSTR. LYASE X-RAY DIFFRACTION 1.95 0.19399999999999998 0.294 MONOMERIC (AUTHOR) 12930982
Glutamate receptor 2 L138T YES A 4.39274 No reference PDB No reference PDB No reference PDB QUS " (S)-2-AMINO-3-(3,5-DIOXO-[1,2,4]OXADIAZOLIDIN- 2-YL)-PROPIONIC ACID C5 H7 N3 O5 C([C@@H](C(=O)O)N)N1C(=O)NC(=O)O1 Bound ligand NON-POLYMER 189.126 13 -2.9404 6 3 3 1 70.5398732304 131.32 KD 10 1740 Competition NR 7.3 -1730 -174 None 1P1O NA Not in interface P19491 RATTUS NORVEGICUS MEMBRANE PROTEIN X-RAY DIFFRACTION 1.6 0.204 0.235 DIMERIC (AUTHOR) 12730367
Dodecin E45A YES A 2.7237400000000003 42.3% extended strand no hbonds RBF " Riboflavin C17 H20 N4 O6 Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O Bound ligand NON-POLYMER 376.364 27 -2.20546 9 5 5 3 152.292324157 161.56 KD 35.760 53.30 Fluorescence NR 7.5 -17.540 -1.4905 2CCB None -1.276 Not in interface Q9HPW4 HALOBACTERIUM SALINARUM FLAVOPROTEIN X-RAY DIFFRACTION 1.65 0.19399999999999998 0.214 DODECAMERIC (AUTHOR) 16460756
Dodecin E45F YES A 2.7237400000000003 42.3% extended strand no hbonds RBF " Riboflavin C17 H20 N4 O6 Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O Bound ligand NON-POLYMER 376.364 27 -2.20546 9 5 5 3 152.292324157 161.56 KD 35.760 6.10 Fluorescence NR 7.5 29.660 5.8623 2CCB None -1.041 Not in interface Q9HPW4 HALOBACTERIUM SALINARUM FLAVOPROTEIN X-RAY DIFFRACTION 1.65 0.19399999999999998 0.214 DODECAMERIC (AUTHOR) 16460756
Dodecin E45H YES A 2.7237400000000003 42.3% extended strand no hbonds RBF " Riboflavin C17 H20 N4 O6 Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O Bound ligand NON-POLYMER 376.364 27 -2.20546 9 5 5 3 152.292324157 161.56 KD 35.760 19.10 Fluorescence NR 7.5 16.660 1.8723 2CCB None -1.051 Not in interface Q9HPW4 HALOBACTERIUM SALINARUM FLAVOPROTEIN X-RAY DIFFRACTION 1.65 0.19399999999999998 0.214 DODECAMERIC (AUTHOR) 16460756
Dodecin E45N YES A 2.7237400000000003 42.3% extended strand no hbonds RBF " Riboflavin C17 H20 N4 O6 Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O Bound ligand NON-POLYMER 376.364 27 -2.20546 9 5 5 3 152.292324157 161.56 KD 35.760 162 Fluorescence NR 7.5 -126.240 -4.5302 2CCB None -1.045 Not in interface Q9HPW4 HALOBACTERIUM SALINARUM FLAVOPROTEIN X-RAY DIFFRACTION 1.65 0.19399999999999998 0.214 DODECAMERIC (AUTHOR) 16460756
Dodecin E45Q YES A 2.7237400000000003 42.3% extended strand no hbonds RBF " Riboflavin C17 H20 N4 O6 Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O Bound ligand NON-POLYMER 376.364 27 -2.20546 9 5 5 3 152.292324157 161.56 KD 35.760 220 Fluorescence NR 7.5 -184.240 -6.1521 2CCB None -0.781 Not in interface Q9HPW4 HALOBACTERIUM SALINARUM FLAVOPROTEIN X-RAY DIFFRACTION 1.65 0.19399999999999998 0.214 DODECAMERIC (AUTHOR) 16460756
Dodecin E45T YES A 2.7237400000000003 42.3% extended strand no hbonds RBF " Riboflavin C17 H20 N4 O6 Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O Bound ligand NON-POLYMER 376.364 27 -2.20546 9 5 5 3 152.292324157 161.56 KD 35.760 1.20 Fluorescence NR 7.5 34.560 29.80 2CCB None -1.074 Not in interface Q9HPW4 HALOBACTERIUM SALINARUM FLAVOPROTEIN X-RAY DIFFRACTION 1.65 0.19399999999999998 0.214 DODECAMERIC (AUTHOR) 16460756
Dodecin Q55A YES A 3.64011 37.6% extended strand unsaturated RBF " Riboflavin C17 H20 N4 O6 Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O Bound ligand NON-POLYMER 376.364 27 -2.20546 9 5 5 3 152.292324157 161.56 KD 35.760 7.30 Fluorescence NR 7.5 28.460 4.8986 2CCB None -0.416 -0.192 Q9HPW4 HALOBACTERIUM SALINARUM FLAVOPROTEIN X-RAY DIFFRACTION 1.65 0.19399999999999998 0.214 DODECAMERIC (AUTHOR) 16460756
Bacterial regulatory proteins, tetR family (RolR) D94A NO A 5.09315 0% alpha helix saturated RCO " Resorcinol C6 H6 O2 c1cc(cc(c1)O)O Bound ligand NON-POLYMER 110.111 8 1.0978 2 2 0 1 47.0198706239 40.46 KD 190 3700 ITC 25 NR -3510 -19.4737 3AQT None -0.348 Not in interface Q8NR95 CORYNEBACTERIUM GLUTAMICUM TRANSCRIPTION X-RAY DIFFRACTION 2.5 0.212 0.245 DIMERIC (AUTHOR) 21559286
Bacterial regulatory proteins, tetR family (RolR) R145A YES A 3.50916 0% alpha helix unsaturated RCO " Resorcinol C6 H6 O2 c1cc(cc(c1)O)O Bound ligand NON-POLYMER 110.111 8 1.0978 2 2 0 1 47.0198706239 40.46 KD 190 6700 ITC 25 NR -6510 -35.2632 3AQT None -1.338 Not in interface Q8NR95 CORYNEBACTERIUM GLUTAMICUM TRANSCRIPTION X-RAY DIFFRACTION 2.5 0.212 0.245 DIMERIC (AUTHOR) 21559286
Bacterial regulatory proteins, tetR family (RolR) R148A YES A 4.72141 0% alpha helix no hbonds RCO " Resorcinol C6 H6 O2 c1cc(cc(c1)O)O Bound ligand NON-POLYMER 110.111 8 1.0978 2 2 0 1 47.0198706239 40.46 KD 190 2200 ITC 25 NR -2010 -11.5789 3AQT None -0.614 Not in interface Q8NR95 CORYNEBACTERIUM GLUTAMICUM TRANSCRIPTION X-RAY DIFFRACTION 2.5 0.212 0.245 DIMERIC (AUTHOR) 21559286
Cellular retinoic acid-binding protein 2 L111R/E121L/V54T YES A 2.5573200000000003 nan nan nan REA " RETINOIC ACID C20 H28 O2 CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C Bound ligand NON-POLYMER 300.435 22 5.6026 1 1 5 1 134.175060739 37.3 KD 250 100 Competitive Binding NR NR 150 2.50 3CWK None NA Not in interface P29373 HOMO SAPIENS TRANSPORT PROTEIN X-RAY DIFFRACTION 1.6 0.12 0.16699999999999998 MONOMERIC (AUTHOR) 8999826
Cellular retinoic acid-binding protein 2 T54V/Y134F YES A 3.48949 No reference PDB No reference PDB No reference PDB REA " RETINOIC ACID C20 H28 O2 CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C Bound ligand NON-POLYMER 300.435 22 5.6026 1 1 5 1 134.175060739 37.3 KD 1000 250 Competitive Binding NR NR 750 4 None 3CWK NA Not in interface P29373 HOMO SAPIENS TRANSPORT PROTEIN X-RAY DIFFRACTION 1.6 0.12 0.16699999999999998 MONOMERIC (AUTHOR) 8999826
HIV-1 protease subtype B D25N/V82A YES A 2.4938599999999997 No reference PDB No reference PDB No reference PDB RIT " Ritonavir C37 H48 N6 O5 S2 CC(C)c1nc(cs1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C[C@@H]([C@H](Cc3ccccc3)NC(=O)OCc4cncs4)O Bound ligand peptide-like 720.944 50 5.6014 9 4 22 4 302.058373917 145.78 Ki 0.0150 0.120 Kinetic NR NR -0.1050 -8 None 1N49 NA Not in interface P03369 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 2.2 0.223 0.284 DIMERIC (AUTHOR) 15056001
HIV-1 protease (subtype B) M46I NO A 7.156460000000001 52.1% extended strand no hbonds RIT " Ritonavir C37 H48 N6 O5 S2 CC(C)c1nc(cs1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C[C@@H]([C@H](Cc3ccccc3)NC(=O)OCc4cncs4)O Bound ligand peptide-like 720.944 50 5.6014 9 4 22 4 302.058373917 145.78 Ki 932 624 kinetic 37 4.7 308 1.4936 1SH9 None -0.194 Not in interface P03367 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 2.5 0.213 0.27899999999999997 DIMERIC (AUTHOR) 15379553
HIV-1 protease (subtype B) V54I NO A 7.60188 41.2% extended strand no hbonds RIT " Ritonavir C37 H48 N6 O5 S2 CC(C)c1nc(cs1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C[C@@H]([C@H](Cc3ccccc3)NC(=O)OCc4cncs4)O Bound ligand peptide-like 720.944 50 5.6014 9 4 22 4 302.058373917 145.78 Ki 932 165 kinetic 37 4.7 767 5.6485 1SH9 None -0.08 Not in interface P03367 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 2.5 0.213 0.27899999999999997 DIMERIC (AUTHOR) 15379553
HIV-1 protease (subtype B) V54I/M46I NO A 7.156460000000001 nan nan nan RIT " Ritonavir C37 H48 N6 O5 S2 CC(C)c1nc(cs1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C[C@@H]([C@H](Cc3ccccc3)NC(=O)OCc4cncs4)O Bound ligand peptide-like 720.944 50 5.6014 9 4 22 4 302.058373917 145.78 Ki 932 345 kinetic 37 4.7 587 2.7014 1SH9 None NA Not in interface P03367 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 2.5 0.213 0.27899999999999997 DIMERIC (AUTHOR) 15379553
HIV-1 protease (subtype B) V54I/V84I YES A 4.27546 nan nan nan RIT " Ritonavir C37 H48 N6 O5 S2 CC(C)c1nc(cs1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C[C@@H]([C@H](Cc3ccccc3)NC(=O)OCc4cncs4)O Bound ligand peptide-like 720.944 50 5.6014 9 4 22 4 302.058373917 145.78 Ki 932 30 kinetic 37 4.7 902 31.0667 1SH9 None NA Not in interface P03367 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 2.5 0.213 0.27899999999999997 DIMERIC (AUTHOR) 15379553
HIV-1 protease (subtype B) V54I/V84I/M46I YES A 4.27546 nan nan nan RIT " Ritonavir C37 H48 N6 O5 S2 CC(C)c1nc(cs1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C[C@@H]([C@H](Cc3ccccc3)NC(=O)OCc4cncs4)O Bound ligand peptide-like 720.944 50 5.6014 9 4 22 4 302.058373917 145.78 Ki 932 65 kinetic 37 4.7 867 14.3385 1SH9 None NA Not in interface P03367 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 2.5 0.213 0.27899999999999997 DIMERIC (AUTHOR) 15379553
HIV-1 protease (subtype B) V84I YES A 4.27546 18.8% extended strand no hbonds RIT " Ritonavir C37 H48 N6 O5 S2 CC(C)c1nc(cs1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C[C@@H]([C@H](Cc3ccccc3)NC(=O)OCc4cncs4)O Bound ligand peptide-like 720.944 50 5.6014 9 4 22 4 302.058373917 145.78 Ki 932 109 kinetic 37 4.7 823 8.5505 1SH9 None -0.721 Not in interface P03367 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 2.5 0.213 0.27899999999999997 DIMERIC (AUTHOR) 15379553
HIV-1 Protease PR G48V YES A 3.18105 3.1% extended strand no hbonds ROC " Saquinavir C38 H50 N6 O5 CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[N@]1C[C@H]([C@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)N)NC(=O)c4ccc5ccccc5n4)O Bound ligand peptide-like 670.841 49 3.0924 7 5 16 5 287.961449233 166.75 Ki 0.420 36 Kinetic 26 5.6 -35.580 -85.7143 3OXC None 0.166 Not in interface Q7SSI0 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.16 0.13699999999999998 0.17800000000000002 DIMERIC (AUTHOR) 18597780
HIV-1 Protease PR I50V YES A 3.36016 71.5% h-bonded turn no hbonds ROC " Saquinavir C38 H50 N6 O5 CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[N@]1C[C@H]([C@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)N)NC(=O)c4ccc5ccccc5n4)O Bound ligand peptide-like 670.841 49 3.0924 7 5 16 5 287.961449233 166.75 Ki 0.420 10 Kinetic 26 5.6 -9.580 -23.8095 3OXC 3CYX -0.653 -0.428 Q7SSI0 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.16 0.13699999999999998 0.17800000000000002 DIMERIC (AUTHOR) 18597780
HIV-1 Protease PR I54M NO A 7.533930000000001 47.1% extended strand no hbonds ROC " Saquinavir C38 H50 N6 O5 CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[N@]1C[C@H]([C@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)N)NC(=O)c4ccc5ccccc5n4)O Bound ligand peptide-like 670.841 49 3.0924 7 5 16 5 287.961449233 166.75 Ki 0.420 2.20 Kinetic 26 5.6 -1.780 -5.2381 3OXC 3D1X -0.465 Not in interface Q7SSI0 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.16 0.13699999999999998 0.17800000000000002 DIMERIC (AUTHOR) 18597780
HIV-1 Protease PR I54V NO A 7.533930000000001 47.1% extended strand no hbonds ROC " Saquinavir C38 H50 N6 O5 CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[N@]1C[C@H]([C@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)N)NC(=O)c4ccc5ccccc5n4)O Bound ligand peptide-like 670.841 49 3.0924 7 5 16 5 287.961449233 166.75 Ki 0.420 6 Kinetic 26 5.6 -5.580 -14.2857 3OXC 3D1Y -0.655 Not in interface Q7SSI0 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.16 0.13699999999999998 0.17800000000000002 DIMERIC (AUTHOR) 18597780
HIV-1 Protease PR I84V YES A 3.27046 6.5% extended strand no hbonds ROC " Saquinavir C38 H50 N6 O5 CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[N@]1C[C@H]([C@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)N)NC(=O)c4ccc5ccccc5n4)O Bound ligand peptide-like 670.841 49 3.0924 7 5 16 5 287.961449233 166.75 Ki 3.90 4.30 Kinetic 37 5.6 -0.40 -1.1026 3OXC 2NNP -1.491 Not in interface Q7SSI0 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.16 0.13699999999999998 0.17800000000000002 DIMERIC (AUTHOR) 17243183
HIV-1 Protease PR V82A YES A 4.256880000000001 31.4% bend no hbonds ROC " Saquinavir C38 H50 N6 O5 CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[N@]1C[C@H]([C@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)N)NC(=O)c4ccc5ccccc5n4)O Bound ligand peptide-like 670.841 49 3.0924 7 5 16 5 287.961449233 166.75 Ki 3.90 4.30 Kinetic 37 5.6 -0.40 -1.1026 3OXC 2NMZ -1.196 -0.498 Q7SSI0 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.16 0.13699999999999998 0.17800000000000002 DIMERIC (AUTHOR) 17243183
Acetyl-coenzyme A carboxylase E477R YES A 4.3318 25% extended strand unsaturated S1A " Soraphen A C29 H44 O8 C[C@H]1C=C[C@H]([C@H](CCCC[C@H](OC(=O)[C@H]([C@@]2([C@@H]([C@H]([C@@H]([C@H]1O2)C)O)OC)O)C)c3ccccc3)OC)OC Bound ligand NON-POLYMER 520.655 37 3.4783 8 2 4 3 220.441522163 103.68 KD 2 24.70 Radioactive 25 7 -22.70 -12.350 1W96 None 0.444 Not in interface Q00955 SACCHAROMYCES CEREVISIAE LIGASE X-RAY DIFFRACTION 1.8 0.195 0.23 MONOMERIC (AUTHOR) 15610732
Acetyl-coenzyme A carboxylase E477R YES A 4.3318 25% extended strand unsaturated S1A " Soraphen A C29 H44 O8 C[C@H]1C=C[C@H]([C@H](CCCC[C@H](OC(=O)[C@H]([C@@]2([C@@H]([C@H]([C@@H]([C@H]1O2)C)O)OC)O)C)c3ccccc3)OC)OC Bound ligand NON-POLYMER 520.655 37 3.4783 8 2 4 3 220.441522163 103.68 KD 3.90 274 Tryptophan fluorescence NR 8 -270.10 -70.2564 1W96 None 0.444 Not in interface Q00955 SACCHAROMYCES CEREVISIAE LIGASE X-RAY DIFFRACTION 1.8 0.195 0.23 MONOMERIC (AUTHOR) 15610732
Acetyl-coenzyme A carboxylase F510I YES A 3.46844 1.2% extended strand no hbonds S1A " Soraphen A C29 H44 O8 C[C@H]1C=C[C@H]([C@H](CCCC[C@H](OC(=O)[C@H]([C@@]2([C@@H]([C@H]([C@@H]([C@H]1O2)C)O)OC)O)C)c3ccccc3)OC)OC Bound ligand NON-POLYMER 520.655 37 3.4783 8 2 4 3 220.441522163 103.68 KD 2 5.70 Radioactive 25 7 -3.70 -2.850 1W96 None -1.321 Not in interface Q00955 SACCHAROMYCES CEREVISIAE LIGASE X-RAY DIFFRACTION 1.8 0.195 0.23 MONOMERIC (AUTHOR) 15610732
Acetyl-coenzyme A carboxylase F510I YES A 3.46844 1.2% extended strand no hbonds S1A " Soraphen A C29 H44 O8 C[C@H]1C=C[C@H]([C@H](CCCC[C@H](OC(=O)[C@H]([C@@]2([C@@H]([C@H]([C@@H]([C@H]1O2)C)O)OC)O)C)c3ccccc3)OC)OC Bound ligand NON-POLYMER 520.655 37 3.4783 8 2 4 3 220.441522163 103.68 KD 3.90 10.60 Tryptophan fluorescence NR 8 -6.70 -2.7179 1W96 None -1.321 Not in interface Q00955 SACCHAROMYCES CEREVISIAE LIGASE X-RAY DIFFRACTION 1.8 0.195 0.23 MONOMERIC (AUTHOR) 15610732
Acetyl-coenzyme A carboxylase I69E YES A 3.7909699999999997 15.5% alpha helix no hbonds S1A " Soraphen A C29 H44 O8 C[C@H]1C=C[C@H]([C@H](CCCC[C@H](OC(=O)[C@H]([C@@]2([C@@H]([C@H]([C@@H]([C@H]1O2)C)O)OC)O)C)c3ccccc3)OC)OC Bound ligand NON-POLYMER 520.655 37 3.4783 8 2 4 3 220.441522163 103.68 KD 3.90 104 Tryptophan fluorescence NR 8 -100.10 -26.6667 1W96 None -1.216 Not in interface Q00955 SACCHAROMYCES CEREVISIAE LIGASE X-RAY DIFFRACTION 1.8 0.195 0.23 MONOMERIC (AUTHOR) 15610732
Acetyl-coenzyme A carboxylase K73R YES A 3.09259 2.9% alpha helix unsaturated S1A " Soraphen A C29 H44 O8 C[C@H]1C=C[C@H]([C@H](CCCC[C@H](OC(=O)[C@H]([C@@]2([C@@H]([C@H]([C@@H]([C@H]1O2)C)O)OC)O)C)c3ccccc3)OC)OC Bound ligand NON-POLYMER 520.655 37 3.4783 8 2 4 3 220.441522163 103.68 KD 3.90 2006 Tryptophan fluorescence NR 8 -2002.10 -514.3590 1W96 None -1.117 Not in interface Q00955 SACCHAROMYCES CEREVISIAE LIGASE X-RAY DIFFRACTION 1.8 0.195 0.23 MONOMERIC (AUTHOR) 15610732
Acetyl-coenzyme A carboxylase N485G YES A 3.8349300000000004 50% loop or irregular unsaturated S1A " Soraphen A C29 H44 O8 C[C@H]1C=C[C@H]([C@H](CCCC[C@H](OC(=O)[C@H]([C@@]2([C@@H]([C@H]([C@@H]([C@H]1O2)C)O)OC)O)C)c3ccccc3)OC)OC Bound ligand NON-POLYMER 520.655 37 3.4783 8 2 4 3 220.441522163 103.68 KD 2 2.70 Radioactive 25 7 -0.70 -1.350 1W96 None -1.094 Not in interface Q00955 SACCHAROMYCES CEREVISIAE LIGASE X-RAY DIFFRACTION 1.8 0.195 0.23 MONOMERIC (AUTHOR) 15610732
Acetyl-coenzyme A carboxylase N485G YES A 3.8349300000000004 50% loop or irregular unsaturated S1A " Soraphen A C29 H44 O8 C[C@H]1C=C[C@H]([C@H](CCCC[C@H](OC(=O)[C@H]([C@@]2([C@@H]([C@H]([C@@H]([C@H]1O2)C)O)OC)O)C)c3ccccc3)OC)OC Bound ligand NON-POLYMER 520.655 37 3.4783 8 2 4 3 220.441522163 103.68 KD 3.90 55 Tryptophan fluorescence NR 8 -51.10 -14.1026 1W96 None -1.094 Not in interface Q00955 SACCHAROMYCES CEREVISIAE LIGASE X-RAY DIFFRACTION 1.8 0.195 0.23 MONOMERIC (AUTHOR) 15610732
Arginase-01 A135S YES A 4.03308 1.5% loop or irregular no hbonds S2C " S-2-(BORONOETHYL)-L-CYSTEINE C5 H13 B N O5 S [B-](CCSC[C@@H](C(=O)O)N)(O)(O)O Amino Acid L-PEPTIDE LINKING 210.036 13 -1.9527 6 5 6 0 79.7634906362 124.01 Ki 4500 125 Kinetic NR 9 4375 36 3E9B None -1.065 Not in interface P07824 RATTUS NORVEGICUS HYDROLASE X-RAY DIFFRACTION 2.15 0.21600000000000003 0.27399999999999997 TRIMERIC (AUTHOR) 19093830
Arginase-01 A135T/N130A YES A 2.7044799999999998 nan nan nan S2C " S-2-(BORONOETHYL)-L-CYSTEINE C5 H13 B N O5 S [B-](CCSC[C@@H](C(=O)O)N)(O)(O)O Amino Acid L-PEPTIDE LINKING 210.036 13 -1.9527 6 5 6 0 79.7634906362 124.01 Ki 4500 13000 Kinetic NR 9 -8500 -2.8889 3E9B None NA Not in interface P07824 RATTUS NORVEGICUS HYDROLASE X-RAY DIFFRACTION 2.15 0.21600000000000003 0.27399999999999997 TRIMERIC (AUTHOR) 19093830
Arginase-01 T135A YES A 4.03308 No reference PDB No reference PDB No reference PDB S2C " S-2-(BORONOETHYL)-L-CYSTEINE C5 H13 B N O5 S [B-](CCSC[C@@H](C(=O)O)N)(O)(O)O Amino Acid L-PEPTIDE LINKING 210.036 13 -1.9527 6 5 6 0 79.7634906362 124.01 Ki 400 4500 Kinetic NR 9 -4100 -11.250 None 3E9B NA Not in interface P07824 RATTUS NORVEGICUS HYDROLASE X-RAY DIFFRACTION 2.15 0.21600000000000003 0.27399999999999997 TRIMERIC (AUTHOR) 19093830
3-phosphoshikimate 1-carboxyvinyltransferase P101L NO A 5.9938199999999995 No reference PDB No reference PDB No reference PDB S3P " S3P C7 H11 O8 P C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)OP(=O)(O)O)O)O Bound ligand NON-POLYMER 254.131 16 -1.3992 5 5 3 1 90.0293162935 144.52 Km 60000 100000 Kinetic 25 7.5 -40000 -1.6667 None 2QFQ NA Not in interface P0A6D3 ESCHERICHIA COLI TRANSFERASE X-RAY DIFFRACTION 1.5 0.16399999999999998 0.182 MONOMERIC (AUTHOR) 17855366
3-phosphoshikimate 1-carboxyvinyltransferase P101S NO A 7.04546 4.5% alpha helix no hbonds S3P " S3P C7 H11 O8 P C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)OP(=O)(O)O)O)O Bound ligand NON-POLYMER 254.131 16 -1.3992 5 5 3 1 90.0293162935 144.52 Km 48000 71000 Kinetic NR 7.5 -23000 -1.4792 1G6T 2QFS -2.744 Not in interface P0A6D3 ESCHERICHIA COLI TRANSFERASE X-RAY DIFFRACTION 1.6 0.155 0.185 MONOMERIC (AUTHOR) 19211556
3-phosphoshikimate 1-carboxyvinyltransferase P101S NO A 6.77982 No reference PDB No reference PDB No reference PDB S3P " S3P C7 H11 O8 P C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)OP(=O)(O)O)O)O Bound ligand NON-POLYMER 254.131 16 -1.3992 5 5 3 1 90.0293162935 144.52 Km 60000 80000 Kinetic 25 7.5 -20000 -1.3333 None 2QFS NA Not in interface P0A6D3 ESCHERICHIA COLI TRANSFERASE X-RAY DIFFRACTION 1.55 0.159 0.18100000000000002 MONOMERIC (AUTHOR) 17855366
3-phosphoshikimate 1-carboxyvinyltransferase S101A NO A 6.77982 6.8% alpha helix no hbonds S3P " S3P C7 H11 O8 P C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)OP(=O)(O)O)O)O Bound ligand NON-POLYMER 254.131 16 -1.3992 5 5 3 1 90.0293162935 144.52 Km 80000 60000 Kinetic 25 7.5 20000 1.3333 2QFS None -0.36 Not in interface P0A6D3 ESCHERICHIA COLI TRANSFERASE X-RAY DIFFRACTION 1.55 0.159 0.18100000000000002 MONOMERIC (AUTHOR) 17855366
3-phosphoshikimate 1-carboxyvinyltransferase S101G NO A 6.77982 6.8% alpha helix no hbonds S3P " S3P C7 H11 O8 P C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)OP(=O)(O)O)O)O Bound ligand NON-POLYMER 254.131 16 -1.3992 5 5 3 1 90.0293162935 144.52 Km 80000 60000 Kinetic 25 7.5 20000 1.3333 2QFS None -1.074 Not in interface P0A6D3 ESCHERICHIA COLI TRANSFERASE X-RAY DIFFRACTION 1.55 0.159 0.18100000000000002 MONOMERIC (AUTHOR) 17855366
3-phosphoshikimate 1-carboxyvinyltransferase T97I YES A 3.4310099999999997 3.2% alpha helix no hbonds S3P " S3P C7 H11 O8 P C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)OP(=O)(O)O)O)O Bound ligand NON-POLYMER 254.131 16 -1.3992 5 5 3 1 90.0293162935 144.52 Km 48000 77000 Kinetic NR 7.5 -29000 -1.6042 1G6T 3FJX 0.452 Not in interface P0A6D3 ESCHERICHIA COLI TRANSFERASE X-RAY DIFFRACTION 1.6 0.155 0.185 MONOMERIC (AUTHOR) 19211556
3-phosphoshikimate 1-carboxyvinyltransferase T97I/P101S YES A 3.4310099999999997 nan nan nan S3P " S3P C7 H11 O8 P C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)OP(=O)(O)O)O)O Bound ligand NON-POLYMER 254.131 16 -1.3992 5 5 3 1 90.0293162935 144.52 Km 48000 71000 Kinetic NR 7.5 -23000 -1.4792 1G6T 3FK0 NA Not in interface P0A6D3 ESCHERICHIA COLI TRANSFERASE X-RAY DIFFRACTION 1.6 0.155 0.185 MONOMERIC (AUTHOR) 19211556
Phosphoethanolamine N-methyltransferase H132A YES A 3.58869 4.6% 310 helix no hbonds SAH " AdoCys C14 H20 N6 O5 S c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N Bound ligand L-PEPTIDE LINKING 384.411 26 -1.7615 11 5 7 3 151.930451383 182.63 KD 7900 12200 ITC 20 NR -4300 -1.5443 3UJB None -1.803 Not in interface Q6T755 PLASMODIUM FALCIPARUM TRANSFERASE X-RAY DIFFRACTION 1.52 0.172 0.19699999999999998 MONOMERIC (AUTHOR) 22117061
Phosphoethanolamine N-methyltransferase Y19F YES A 3.4790400000000004 0% h-bonded turn saturated SAH " AdoCys C14 H20 N6 O5 S c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N Bound ligand L-PEPTIDE LINKING 384.411 26 -1.7615 11 5 7 3 151.930451383 182.63 KD 7900 12000 ITC 20 NR -4100 -1.5190 3UJB None -1.02 Not in interface Q6T755 PLASMODIUM FALCIPARUM TRANSFERASE X-RAY DIFFRACTION 1.52 0.172 0.19699999999999998 MONOMERIC (AUTHOR) 22117061
Aldose reductase L300P/M301L YES A 4.1521099999999995 nan nan nan SBI " Sorbinil C11 H9 F N2 O3 c1cc2c(cc1F)[C@@]3(CCO2)C(=O)NC(=O)N3 Bound ligand NON-POLYMER 236.199 17 0.5345 3 2 0 3 95.9463005842 67.43 KD 253 156 ITC 24.85 8 97 1.6218 2PDK None NA Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.55 0.159 0.201 MONOMERIC (AUTHOR) 18495158
Aldose reductase L301M NO A 7.03671 No reference PDB No reference PDB No reference PDB SBI " Sorbinil C11 H9 F N2 O3 c1cc2c(cc1F)[C@@]3(CCO2)C(=O)NC(=O)N3 Bound ligand NON-POLYMER 236.199 17 0.5345 3 2 0 3 95.9463005842 67.43 KD 215 253 ITC 24.85 8 -38 -1.1767 None 2PDK NA Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.55 0.159 0.201 MONOMERIC (AUTHOR) 18495158
Phenylethanolamine N-methyltransferase D267A YES A 3.61078 1.5% residue in isolated beta-bridge unsaturated SKA " 7,8-dichloro-1,2,3,4-tetrahydroisoquinoline C9 H9 Cl2 N c1cc(c(c2c1CCNC2)Cl)Cl Bound ligand NON-POLYMER 202.08 12 2.4872 1 1 0 2 81.6767929465 12.03 Ki 1.550 999 Kinetic 30 8 -997.450 -644.5161 1YZ3 None -0.961 Not in interface P11086 HOMO SAPIENS TRANSFERASE X-RAY DIFFRACTION 2.4 0.214 0.243 DIMERIC (AUTHOR) 16279783
Phenylethanolamine N-methyltransferase E219A YES A 2.7733 0.9% loop or irregular unsaturated SKA " 7,8-dichloro-1,2,3,4-tetrahydroisoquinoline C9 H9 Cl2 N c1cc(c(c2c1CCNC2)Cl)Cl Bound ligand NON-POLYMER 202.08 12 2.4872 1 1 0 2 81.6767929465 12.03 Ki 1.550 1375 Kinetic 30 8 -1373.450 -887.0968 1YZ3 None -3.171 Not in interface P11086 HOMO SAPIENS TRANSFERASE X-RAY DIFFRACTION 2.4 0.214 0.243 DIMERIC (AUTHOR) 16279783
Phenylethanolamine N-methyltransferase K57A YES A 3.54711 1.1% alpha helix unsaturated SKA " 7,8-dichloro-1,2,3,4-tetrahydroisoquinoline C9 H9 Cl2 N c1cc(c(c2c1CCNC2)Cl)Cl Bound ligand NON-POLYMER 202.08 12 2.4872 1 1 0 2 81.6767929465 12.03 Ki 1.550 26.50 Kinetic 30 8 -24.950 -17.0968 1YZ3 None -0.87 Not in interface P11086 HOMO SAPIENS TRANSFERASE X-RAY DIFFRACTION 2.4 0.214 0.243 DIMERIC (AUTHOR) 16279783
Phenylethanolamine N-methyltransferase V53A YES A 3.4484800000000004 1.3% alpha helix no hbonds SKA " 7,8-dichloro-1,2,3,4-tetrahydroisoquinoline C9 H9 Cl2 N c1cc(c(c2c1CCNC2)Cl)Cl Bound ligand NON-POLYMER 202.08 12 2.4872 1 1 0 2 81.6767929465 12.03 Ki 1.550 19 Kinetic 30 8 -17.450 -12.2581 1YZ3 None -2.185 Not in interface P11086 HOMO SAPIENS TRANSFERASE X-RAY DIFFRACTION 2.4 0.214 0.243 DIMERIC (AUTHOR) 16279783
cAMP-dependent protein kinase catalytic subunit alpha K47R/L95Q/M120L/V123A/Q181K/T183A YES A 2.80931 No reference PDB No reference PDB No reference PDB SKE " 4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]- 1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide C15 H12 F2 N6 O3 S c1cc(c(c(c1)F)C(=O)n2c(nc(n2)Nc3ccc(cc3)S(=O)(=O)N)N)F Bound ligand NON-POLYMER 394.356 27 2.2988 8 3 5 3 151.22042746 145.99 Ki 6100 297 Kinetic NR 6.8 5803 20.5387 None 3AMA NA Not in interface P17612 HOMO SAPIENS TRANSFERASE X-RAY DIFFRACTION 1.75 0.196 0.223 DIMERIC (AUTHOR) 21774789
cAMP-dependent protein kinase catalytic subunit alpha Q95L/L120M/A123V YES A 2.80931 nan nan nan SKE " 4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]- 1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide C15 H12 F2 N6 O3 S c1cc(c(c(c1)F)C(=O)n2c(nc(n2)Nc3ccc(cc3)S(=O)(=O)N)N)F Bound ligand NON-POLYMER 394.356 27 2.2988 8 3 5 3 151.22042746 145.99 Ki 297 600 Kinetic NR 6.8 -303 -2.0202 3AMA None NA Not in interface P17612 HOMO SAPIENS TRANSFERASE X-RAY DIFFRACTION 1.75 0.196 0.223 DIMERIC (AUTHOR) 21774789
cAMP-dependent protein kinase catalytic subunit alpha R47K/L120M/A123V YES A 2.80931 nan nan nan SKE " 4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]- 1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide C15 H12 F2 N6 O3 S c1cc(c(c(c1)F)C(=O)n2c(nc(n2)Nc3ccc(cc3)S(=O)(=O)N)N)F Bound ligand NON-POLYMER 394.356 27 2.2988 8 3 5 3 151.22042746 145.99 Ki 297 1200 Kinetic NR 6.8 -903 -4.0404 3AMA None NA Not in interface P17612 HOMO SAPIENS TRANSFERASE X-RAY DIFFRACTION 1.75 0.196 0.223 DIMERIC (AUTHOR) 21774789
cAMP-dependent protein kinase catalytic subunit alpha R47K/Q95L/A123V YES A 2.80931 nan nan nan SKE " 4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]- 1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide C15 H12 F2 N6 O3 S c1cc(c(c(c1)F)C(=O)n2c(nc(n2)Nc3ccc(cc3)S(=O)(=O)N)N)F Bound ligand NON-POLYMER 394.356 27 2.2988 8 3 5 3 151.22042746 145.99 Ki 297 600 Kinetic NR 6.8 -303 -2.0202 3AMA None NA Not in interface P17612 HOMO SAPIENS TRANSFERASE X-RAY DIFFRACTION 1.75 0.196 0.223 DIMERIC (AUTHOR) 21774789
cAMP-dependent protein kinase catalytic subunit alpha R47K/Q95L/L120M YES A 3.62036 nan nan nan SKE " 4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]- 1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide C15 H12 F2 N6 O3 S c1cc(c(c(c1)F)C(=O)n2c(nc(n2)Nc3ccc(cc3)S(=O)(=O)N)N)F Bound ligand NON-POLYMER 394.356 27 2.2988 8 3 5 3 151.22042746 145.99 Ki 297 1300 Kinetic NR 6.8 -1003 -4.3771 3AMA None NA Not in interface P17612 HOMO SAPIENS TRANSFERASE X-RAY DIFFRACTION 1.75 0.196 0.223 DIMERIC (AUTHOR) 21774789
cAMP-dependent protein kinase catalytic subunit alpha R47K/Q95L/L120M/A123V YES A 2.80931 nan nan nan SKE " 4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]- 1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide C15 H12 F2 N6 O3 S c1cc(c(c(c1)F)C(=O)n2c(nc(n2)Nc3ccc(cc3)S(=O)(=O)N)N)F Bound ligand NON-POLYMER 394.356 27 2.2988 8 3 5 3 151.22042746 145.99 Ki 297 1000 Kinetic NR 6.8 -703 -3.3670 3AMA None NA Not in interface P17612 HOMO SAPIENS TRANSFERASE X-RAY DIFFRACTION 1.75 0.196 0.223 DIMERIC (AUTHOR) 21774789
Phenylethanolamine N-methyltransferase D267A YES A 3.2853199999999996 1.6% residue in isolated beta-bridge unsaturated SKF " 1,2,3,4-tetrahydro-isoquinoline-7-sulfonic acid amide C9 H12 N2 O2 S c1cc2c(cc1S(=O)(=O)N)CNCC2 Bound ligand NON-POLYMER 212.269 14 0.9086 3 2 1 2 83.1709270822 72.19 Ki 120 321000 Kinetic 30 8 -320880 -2675 1HNN None -0.775 Not in interface P11086 HOMO SAPIENS TRANSFERASE X-RAY DIFFRACTION 2.4 0.23 0.273 MONOMERIC (AUTHOR) 16279783
Phenylethanolamine N-methyltransferase E219A YES A 2.8184099999999996 2.5% loop or irregular unsaturated SKF " 1,2,3,4-tetrahydro-isoquinoline-7-sulfonic acid amide C9 H12 N2 O2 S c1cc2c(cc1S(=O)(=O)N)CNCC2 Bound ligand NON-POLYMER 212.269 14 0.9086 3 2 1 2 83.1709270822 72.19 Ki 120 189000 Kinetic 30 8 -188880 -1575 1HNN None -3.098 Not in interface P11086 HOMO SAPIENS TRANSFERASE X-RAY DIFFRACTION 2.4 0.23 0.273 MONOMERIC (AUTHOR) 16279783
Phenylethanolamine N-methyltransferase K57A YES A 2.5678400000000003 0.5% alpha helix unsaturated SKF " 1,2,3,4-tetrahydro-isoquinoline-7-sulfonic acid amide C9 H12 N2 O2 S c1cc2c(cc1S(=O)(=O)N)CNCC2 Bound ligand NON-POLYMER 212.269 14 0.9086 3 2 1 2 83.1709270822 72.19 Ki 120 6900 Kinetic 30 8 -6780 -57.50 1HNN None -1.209 Not in interface P11086 HOMO SAPIENS TRANSFERASE X-RAY DIFFRACTION 2.4 0.23 0.273 MONOMERIC (AUTHOR) 16279783
Phenylethanolamine N-methyltransferase V53A YES A 3.31521 0.3% alpha helix no hbonds SKF " 1,2,3,4-tetrahydro-isoquinoline-7-sulfonic acid amide C9 H12 N2 O2 S c1cc2c(cc1S(=O)(=O)N)CNCC2 Bound ligand NON-POLYMER 212.269 14 0.9086 3 2 1 2 83.1709270822 72.19 Ki 120 620 Kinetic 30 8 -500 -5.1667 1HNN None -2.188 Not in interface P11086 HOMO SAPIENS TRANSFERASE X-RAY DIFFRACTION 2.4 0.23 0.273 MONOMERIC (AUTHOR) 16279783
Phosphoenolpyruvate carboxykinase, cytosolic [GTP] A467G YES A 3.37848 1.6% bend no hbonds SPV " Beta-sulfopyruvate C3 H4 O6 S C(C(=O)C(=O)O)S(=O)(=O)O Bound ligand NON-POLYMER 168.125 10 -0.3913 4 2 3 0 56.2150492189 108.74 KD 26000 50000 Fluorescence Quenching 15 7.5 -24000 -1.9231 3DT7 3MOE -1.164 Not in interface P07379 RATTUS NORVEGICUS LYASE X-RAY DIFFRACTION 1.5 0.174 0.209 DIMERIC (AUTHOR) 20476774
D7R4 Protein D111L YES A 2.8136400000000004 12.3% alpha helix unsaturated SRO " Serotonin C10 H12 N2 O c1cc2c(cc1O)c(c[nH]2)CCN Bound ligand NON-POLYMER 176.215 13 0.8928 2 3 2 2 76.1862367502 62.04 KD 2.40 270 ITC 30 7.4 -267.60 -112.50 2QEH None 2.808 Not in interface Q9BIH3 ANOPHELES GAMBIAE LIGAND BINDING PROTEIN X-RAY DIFFRACTION 2.1 0.193 0.23800000000000002 MONOMERIC (AUTHOR) 17928288
D7R4 Protein D139L YES A 4.7565 20% alpha helix saturated SRO " Serotonin C10 H12 N2 O c1cc2c(cc1O)c(c[nH]2)CCN Bound ligand NON-POLYMER 176.215 13 0.8928 2 3 2 2 76.1862367502 62.04 KD 2.40 270 ITC 30 7.4 -267.60 -112.50 2QEH None 0.869 Not in interface Q9BIH3 ANOPHELES GAMBIAE LIGAND BINDING PROTEIN X-RAY DIFFRACTION 2.1 0.193 0.23800000000000002 MONOMERIC (AUTHOR) 17928288
D7R4 Protein E114L YES A 2.73222 3.5% alpha helix unsaturated SRO " Serotonin C10 H12 N2 O c1cc2c(cc1O)c(c[nH]2)CCN Bound ligand NON-POLYMER 176.215 13 0.8928 2 3 2 2 76.1862367502 62.04 KD 2.40 7800 ITC 30 7.4 -7797.60 -3250 2QEH None 1.953 Not in interface Q9BIH3 ANOPHELES GAMBIAE LIGAND BINDING PROTEIN X-RAY DIFFRACTION 2.1 0.193 0.23800000000000002 MONOMERIC (AUTHOR) 17928288
D7R4 Protein E7L YES A 2.71425 8.2% alpha helix unsaturated SRO " Serotonin C10 H12 N2 O c1cc2c(cc1O)c(c[nH]2)CCN Bound ligand NON-POLYMER 176.215 13 0.8928 2 3 2 2 76.1862367502 62.04 KD 2.40 84 ITC 30 7.4 -81.60 -35 2QEH None 1.045 Not in interface Q9BIH3 ANOPHELES GAMBIAE LIGAND BINDING PROTEIN X-RAY DIFFRACTION 2.1 0.193 0.23800000000000002 MONOMERIC (AUTHOR) 17928288
D7R4 Protein E7L/H35L YES A 2.71425 nan nan nan SRO " Serotonin C10 H12 N2 O c1cc2c(cc1O)c(c[nH]2)CCN Bound ligand NON-POLYMER 176.215 13 0.8928 2 3 2 2 76.1862367502 62.04 KD 2.40 360 ITC 30 7.4 -357.60 -150 2QEH None NA Not in interface Q9BIH3 ANOPHELES GAMBIAE LIGAND BINDING PROTEIN X-RAY DIFFRACTION 2.1 0.193 0.23800000000000002 MONOMERIC (AUTHOR) 17928288
D7R4 Protein H35L YES A 2.90988 6.4% alpha helix no hbonds SRO " Serotonin C10 H12 N2 O c1cc2c(cc1O)c(c[nH]2)CCN Bound ligand NON-POLYMER 176.215 13 0.8928 2 3 2 2 76.1862367502 62.04 KD 2.40 0.10 ITC 30 7.4 2.30 24 2QEH None -0.002 Not in interface Q9BIH3 ANOPHELES GAMBIAE LIGAND BINDING PROTEIN X-RAY DIFFRACTION 2.1 0.193 0.23800000000000002 MONOMERIC (AUTHOR) 17928288
D7R4 Protein Y94L YES A 3.10725 1.7% alpha helix no hbonds SRO " Serotonin C10 H12 N2 O c1cc2c(cc1O)c(c[nH]2)CCN Bound ligand NON-POLYMER 176.215 13 0.8928 2 3 2 2 76.1862367502 62.04 KD 2.40 6.40 ITC 30 7.4 -4 -2.6667 2QEH None -0.805 Not in interface Q9BIH3 ANOPHELES GAMBIAE LIGAND BINDING PROTEIN X-RAY DIFFRACTION 2.1 0.193 0.23800000000000002 MONOMERIC (AUTHOR) 17928288
SERUM ALBUMIN R218H YES A 3.01811 9.6% alpha helix no hbonds T44 " 3,5,3',5'-TETRAIODO-L-THYRONINE C15 H11 I4 N O4 c1c(cc(c(c1I)Oc2cc(c(c(c2)I)O)I)I)C[C@@H](C(=O)O)N Bound ligand NON-POLYMER 776.87 24 4.5573 4 3 5 2 192.834101684 92.78 KD 2300 170 Tryptophan fluorescence NR 7.4 2130 13.5294 1HK1 1HK2 -1.953 Not in interface P02768 HOMO SAPIENS PLASMA PROTEIN X-RAY DIFFRACTION 2.65 0.2 0.252 MONOMERIC (AUTHOR) 12743361
SERUM ALBUMIN R218P YES A 3.01811 9.6% alpha helix no hbonds T44 " 3,5,3',5'-TETRAIODO-L-THYRONINE C15 H11 I4 N O4 c1c(cc(c(c1I)Oc2cc(c(c(c2)I)O)I)I)C[C@@H](C(=O)O)N Bound ligand NON-POLYMER 776.87 24 4.5573 4 3 5 2 192.834101684 92.78 KD 2300 260 Tryptophan fluorescence NR 7.4 2040 8.8462 1HK1 1HK3 -1.238 Not in interface P02768 HOMO SAPIENS PLASMA PROTEIN X-RAY DIFFRACTION 2.65 0.2 0.252 MONOMERIC (AUTHOR) 12743361
SERUM ALBUMIN R218H NO A 8.921660000000001 13.7% alpha helix unsaturated T44 " 3,5,3',5'-TETRAIODO-L-THYRONINE in presence of MYRISTIC ACID C15 H11 I4 N O4 c1c(cc(c(c1I)Oc2cc(c(c(c2)I)O)I)I)C[C@@H](C(=O)O)N Bound ligand NON-POLYMER 776.87 24 4.5573 4 3 5 2 192.834101684 92.78 KD 4900 5720 Tryptophan fluorescence NR 7.4 -820 -1.1673 1HK4 1HK5 -2.114 Not in interface P02768 HOMO SAPIENS PLASMA PROTEIN X-RAY DIFFRACTION 2.4 0.21600000000000003 0.267 MONOMERIC (AUTHOR) 12743361
Enoyl-ACP reductase (A372M) M372A/K316A YES A 4.52607 nan nan nan TCL " Triclosan C12 H7 Cl3 O2 c1cc(c(cc1Cl)O)Oc2ccc(cc2Cl)Cl Bound ligand NON-POLYMER 289.542 17 5.1447 2 1 2 2 113.306074988 29.46 Ki 28 38 Kinetic NR 7.5 -10 -1.3571 3AM3 3AM5 NA Not in interface Q9BJJ9 PLASMODIUM FALCIPARUM OXIDOREDUCTASE X-RAY DIFFRACTION 2.5 0.18100000000000002 0.24 TETRAMERIC (AUTHOR) 21280175
Enoyl-ACP reductase (A372M) M372V YES A 4.52607 20% alpha helix no hbonds TCL " Triclosan C12 H7 Cl3 O2 c1cc(c(cc1Cl)O)Oc2ccc(cc2Cl)Cl Bound ligand NON-POLYMER 289.542 17 5.1447 2 1 2 2 113.306074988 29.46 Ki 28 18 Kinetic NR 7.5 10 1.5556 3AM3 None -0.22 Not in interface Q9BJJ9 PLASMODIUM FALCIPARUM OXIDOREDUCTASE X-RAY DIFFRACTION 2.5 0.18100000000000002 0.24 TETRAMERIC (AUTHOR) 21280175
2-OXOISOVALERATE DEHYDROGENASE ALPHA SUBUNIT R287A NO A 5.85802 No reference PDB No reference PDB No reference PDB TDP " THIAMIN DIPHOSPHATE C12 H18 N4 O7 P2 S Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO[P@@](=O)(O)O[P@](=O)(O)[O-] Bound ligand NON-POLYMER 424.306 26 0.20974 9 3 8 2 152.871390359 171.8 KD 1600 104800 Tryptophan fluorescence 25 7.5 -103200 -65.50 None 1V11 NA Not in interface P12694 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.95 0.138 0.171 TETRAMERIC (AUTHOR) 15166214
2-oxoisovalerate dehydrogenase alpha subunit S292D NO A 7.224360000000001 5.2% loop or irregular no hbonds TDP " THIAMIN DIPHOSPHATE C12 H18 N4 O7 P2 S Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO[P@@](=O)(O)O[P@](=O)(O)[O-] Bound ligand NON-POLYMER 424.306 26 0.20974 9 3 8 2 152.871390359 171.8 KD 1600 40300 Fluorescence Quenching NR 7.5 -38700 -25.1875 1U5B 1X7Z -1.943 Not in interface P12694 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.83 0.156 0.193 TETRAMERIC (AUTHOR) 15576032
2-oxoisovalerate dehydrogenase alpha subunit S292E NO A 7.224360000000001 5.2% loop or irregular no hbonds TDP " THIAMIN DIPHOSPHATE C12 H18 N4 O7 P2 S Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO[P@@](=O)(O)O[P@](=O)(O)[O-] Bound ligand NON-POLYMER 424.306 26 0.20974 9 3 8 2 152.871390359 171.8 KD 1600 52600 Fluorescence Quenching NR 7.5 -51000 -32.8750 1U5B 1X7X -2.061 Not in interface P12694 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.83 0.156 0.193 TETRAMERIC (AUTHOR) 15576032
2-oxoisovalerate dehydrogenase alpha subunit S292N NO A 7.224360000000001 5.2% loop or irregular no hbonds TDP " THIAMIN DIPHOSPHATE C12 H18 N4 O7 P2 S Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO[P@@](=O)(O)O[P@](=O)(O)[O-] Bound ligand NON-POLYMER 424.306 26 0.20974 9 3 8 2 152.871390359 171.8 KD 1600 54400 Fluorescence Quenching NR 7.5 -52800 -34 1U5B 1X7Y -1.325 Not in interface P12694 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.83 0.156 0.193 TETRAMERIC (AUTHOR) 15576032
2-oxoisovalerate dehydrogenase alpha subunit S292Q NO A 7.224360000000001 5.2% loop or irregular no hbonds TDP " THIAMIN DIPHOSPHATE C12 H18 N4 O7 P2 S Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO[P@@](=O)(O)O[P@](=O)(O)[O-] Bound ligand NON-POLYMER 424.306 26 0.20974 9 3 8 2 152.871390359 171.8 KD 1600 60900 Fluorescence Quenching NR 7.5 -59300 -38.0625 1U5B 1X7W -1.43 Not in interface P12694 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.83 0.156 0.193 TETRAMERIC (AUTHOR) 15576032
Proline dehydrogenase S540A YES A 4.2003699999999995 1.9% extended strand no hbonds TFB " TETRAHYDROFURAN-2-CARBOXYLIC ACID C5 H8 O3 C1C[C@H](OC1)C(=O)O Bound ligand NON-POLYMER 116.115 8 0.25 2 1 1 1 47.2624894136 46.53 Ki 1500000 7900000 Kinetic 25 NR -6400000 -5.2667 3E2R None -0.373 Not in interface P09546 ESCHERICHIA COLI OXIDOREDUCTASE X-RAY DIFFRACTION 1.85 0.198 0.22699999999999998 MONOMERIC (AUTHOR) 19140736
Proline dehydrogenase Y540S YES A 4.2003699999999995 No reference PDB No reference PDB No reference PDB TFB " TETRAHYDROFURAN-2-CARBOXYLIC ACID C5 H8 O3 C1C[C@H](OC1)C(=O)O Bound ligand NON-POLYMER 116.115 8 0.25 2 1 1 1 47.2624894136 46.53 Ki 84000 1500000 Kinetic 25 NR -1416000 -17.8571 None 3E2R NA Not in interface P09546 ESCHERICHIA COLI OXIDOREDUCTASE X-RAY DIFFRACTION 1.85 0.198 0.22699999999999998 MONOMERIC (AUTHOR) 19140736
THYMIDINE KINASE Y101F YES A 3.59111 2% alpha helix no hbonds TMC " 1-[4-HYDROXY-5-(HYDROXYMETHYL)BICYCLO[3.1.0]HEX- 2-YL]-5-METHYLPYRIMIDINE-2,4(1H,3H)-DIONE C12 H16 N2 O4 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@]3([C@@H]2C3)CO)O Bound ligand NON-POLYMER 252.266 18 -1.33258 5 3 2 3 102.900056881 95.32 Ki 11400 51500 Kinetics NR 7.2 -40100 -4.5175 1E2K 1E2L -0.766 Not in interface P03176 HERPES SIMPLEX VIRUS (TYPE 1/ STRAIN TRANSFERASE X-RAY DIFFRACTION 1.7 0.209 0.252 DIMERIC (AUTHOR) 10924157
CYTOCHROME P450CAM F87W/Y96F/V247L YES A 3.3898099999999998 No reference PDB No reference PDB No reference PDB TMH " (+)-3,6,6-TRIMETHYLBICYCLO[3.1.1]HEPT-2-ENE C10 H16 CC1=CC[C@@H]2C[C@H]1C2(C)C Bound ligand NON-POLYMER 136.234 10 2.9987 0 0 0 3 63.3224647182 0.0 KD 1100 300 Spectral 30 7.4 800 3.6667 None 1MPW NA Not in interface P00183 PSEUDOMONAS PUTIDA OXIDOREDUCTASE X-RAY DIFFRACTION 2.34 0.204 0.26899999999999996 MONOMERIC (AUTHOR) 12526670
CYTOCHROME P450CAM L244A YES A 3.26294 0.2% alpha helix no hbonds TMH " (+)-3,6,6-TRIMETHYLBICYCLO[3.1.1]HEPT-2-ENE C10 H16 CC1=CC[C@@H]2C[C@H]1C2(C)C Bound ligand NON-POLYMER 136.234 10 2.9987 0 0 0 3 63.3224647182 0.0 KD 300 240 Spectral 30 7.4 60 1.250 1MPW None -2.504 Not in interface P00183 PSEUDOMONAS PUTIDA OXIDOREDUCTASE X-RAY DIFFRACTION 2.34 0.204 0.26899999999999996 MONOMERIC (AUTHOR) 12526670
CYTOCHROME P450CAM L247V YES A 3.45344 0.4% alpha helix no hbonds TMH " (+)-3,6,6-TRIMETHYLBICYCLO[3.1.1]HEPT-2-ENE C10 H16 CC1=CC[C@@H]2C[C@H]1C2(C)C Bound ligand NON-POLYMER 136.234 10 2.9987 0 0 0 3 63.3224647182 0.0 KD 300 80 Spectral 30 7.4 220 3.750 1MPW None -1.522 Not in interface P00183 PSEUDOMONAS PUTIDA OXIDOREDUCTASE X-RAY DIFFRACTION 2.34 0.204 0.26899999999999996 MONOMERIC (AUTHOR) 12526670
CYTOCHROME P450CAM L247V/L244A YES A 3.26294 nan nan nan TMH " (+)-3,6,6-TRIMETHYLBICYCLO[3.1.1]HEPT-2-ENE C10 H16 CC1=CC[C@@H]2C[C@H]1C2(C)C Bound ligand NON-POLYMER 136.234 10 2.9987 0 0 0 3 63.3224647182 0.0 KD 300 260 Spectral 30 7.4 40 1.1538 1MPW None NA Not in interface P00183 PSEUDOMONAS PUTIDA OXIDOREDUCTASE X-RAY DIFFRACTION 2.34 0.204 0.26899999999999996 MONOMERIC (AUTHOR) 12526670
CYTOCHROME P450CAM W87A/L247V YES A 3.3898099999999998 nan nan nan TMH " (+)-3,6,6-TRIMETHYLBICYCLO[3.1.1]HEPT-2-ENE C10 H16 CC1=CC[C@@H]2C[C@H]1C2(C)C Bound ligand NON-POLYMER 136.234 10 2.9987 0 0 0 3 63.3224647182 0.0 KD 300 120 Spectral 30 7.4 180 2.50 1MPW None NA Not in interface P00183 PSEUDOMONAS PUTIDA OXIDOREDUCTASE X-RAY DIFFRACTION 2.34 0.204 0.26899999999999996 MONOMERIC (AUTHOR) 12526670
CYTOCHROME P450CAM W87F YES A 3.3898099999999998 0.8% bend saturated TMH " (+)-3,6,6-TRIMETHYLBICYCLO[3.1.1]HEPT-2-ENE C10 H16 CC1=CC[C@@H]2C[C@H]1C2(C)C Bound ligand NON-POLYMER 136.234 10 2.9987 0 0 0 3 63.3224647182 0.0 KD 300 140 Spectral 30 7.4 160 2.1429 1MPW None -1.56 Not in interface P00183 PSEUDOMONAS PUTIDA OXIDOREDUCTASE X-RAY DIFFRACTION 2.34 0.204 0.26899999999999996 MONOMERIC (AUTHOR) 12526670
CYTOCHROME P450CAM W87F/L244A YES A 3.26294 nan nan nan TMH " (+)-3,6,6-TRIMETHYLBICYCLO[3.1.1]HEPT-2-ENE C10 H16 CC1=CC[C@@H]2C[C@H]1C2(C)C Bound ligand NON-POLYMER 136.234 10 2.9987 0 0 0 3 63.3224647182 0.0 KD 300 150 Spectral 30 7.4 150 2 1MPW None NA Not in interface P00183 PSEUDOMONAS PUTIDA OXIDOREDUCTASE X-RAY DIFFRACTION 2.34 0.204 0.26899999999999996 MONOMERIC (AUTHOR) 12526670
CYTOCHROME P450CAM W87F/L247V YES A 3.3898099999999998 nan nan nan TMH " (+)-3,6,6-TRIMETHYLBICYCLO[3.1.1]HEPT-2-ENE C10 H16 CC1=CC[C@@H]2C[C@H]1C2(C)C Bound ligand NON-POLYMER 136.234 10 2.9987 0 0 0 3 63.3224647182 0.0 KD 300 150 Spectral 30 7.4 150 2 1MPW None NA Not in interface P00183 PSEUDOMONAS PUTIDA OXIDOREDUCTASE X-RAY DIFFRACTION 2.34 0.204 0.26899999999999996 MONOMERIC (AUTHOR) 12526670
CYTOCHROME P450CAM W87L/L247V YES A 3.3898099999999998 nan nan nan TMH " (+)-3,6,6-TRIMETHYLBICYCLO[3.1.1]HEPT-2-ENE C10 H16 CC1=CC[C@@H]2C[C@H]1C2(C)C Bound ligand NON-POLYMER 136.234 10 2.9987 0 0 0 3 63.3224647182 0.0 KD 300 100 Spectral 30 7.4 200 3 1MPW None NA Not in interface P00183 PSEUDOMONAS PUTIDA OXIDOREDUCTASE X-RAY DIFFRACTION 2.34 0.204 0.26899999999999996 MONOMERIC (AUTHOR) 12526670
Phenylethanolamine N-methyltransferase K57A YES A 3.716 0% alpha helix no hbonds TMJ " N-(4-CHLOROPHENYL)-1,2,3,4-TETRAHYDROISOQUINOLINE- 7-SULFONAMIDE C15 H15 Cl N2 O2 S c1cc(ccc1NS(=O)(=O)c2ccc3c(c2)CNCC3)Cl Bound ligand NON-POLYMER 322.81 21 3.7154 3 2 3 3 128.741259002 58.2 Ki 210 1.30 Kinetic 30 8 208.70 161.5385 2ONY 2ONZ -1.114 Not in interface P11086 HOMO SAPIENS TRANSFERASE X-RAY DIFFRACTION 2.6 0.223 0.258 MONOMERIC (AUTHOR) 17845018
Aldose reductase L301M NO A 5.61371 81% 310 helix no hbonds TOL " Tolrestat C16 H14 F3 N O3 S CN(CC(=O)O)C(=S)c1cccc2c1ccc(c2C(F)(F)F)OC Bound ligand NON-POLYMER 357.347 24 3.4507 3 1 6 2 140.987241546 49.77 KD 207 570 ITC 24.85 8 -363 -2.7536 2FZD 2PDL -0.315 Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.08 0.11 0.13699999999999998 MONOMERIC (AUTHOR) 18495158
Dihydrofolate reductase F64S YES A 3.5279300000000005 38.1% 310 helix no hbonds TOP " TRIMETHOPRIM C14 H18 N4 O3 COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N Bound ligand NON-POLYMER 290.318 21 1.2576 7 2 5 2 122.407978828 105.51 Ki 617 429 Kinetic 37 7.4 188 1.4382 3N0H None -1.571 Not in interface P00374 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.92 0.198 0.251 MONOMERIC (AUTHOR) 21684339
Dihydrofolate reductase F64S YES A 3.56736 38.5% 310 helix no hbonds TOP " TRIMETHOPRIM C14 H18 N4 O3 COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N Bound ligand NON-POLYMER 290.318 21 1.2576 7 2 5 2 122.407978828 105.51 Ki 584 593 Kinetic 37 7.4 -9 -1.0154 3S3V None -1.454 Not in interface P00374 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.53 0.191 0.21899999999999997 MONOMERIC (AUTHOR) 21684339
Dihydrofolate reductase F98Y YES X 4.57894 0% alpha helix no hbonds TOP " TRIMETHOPRIM C14 H18 N4 O3 COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N Bound ligand NON-POLYMER 290.318 21 1.2576 7 2 5 2 122.407978828 105.51 KD 1 172.410 ITC NR 7.5 -171.410 -172.410 3FRE 3FRB -0.971 Not in interface P0A017 STAPHYLOCOCCUS AUREUS OXIDOREDUCTASE X-RAY DIFFRACTION 2.2 0.239 0.28 MONOMERIC (AUTHOR) 19211577
Dihydrofolate reductase F98Y YES X 4.57894 0% alpha helix no hbonds TOP " TRIMETHOPRIM C14 H18 N4 O3 COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N Bound ligand NON-POLYMER 290.318 21 1.2576 7 2 5 2 122.407978828 105.51 Ki 6 100 Kinetic NR 7.5 -94 -16.6667 3FRE 3FRB -0.971 Not in interface P0A017 STAPHYLOCOCCUS AUREUS OXIDOREDUCTASE X-RAY DIFFRACTION 2.2 0.239 0.28 MONOMERIC (AUTHOR) 19211577
Dihydrofolate reductase K35S YES A 3.32196 35.3% alpha helix unsaturated TOP " TRIMETHOPRIM C14 H18 N4 O3 COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N Bound ligand NON-POLYMER 290.318 21 1.2576 7 2 5 2 122.407978828 105.51 Ki 584 617 Kinetic 37 7.4 -33 -1.0565 3S3V 3N0H -1.569 Not in interface P00374 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.53 0.191 0.21899999999999997 MONOMERIC (AUTHOR) 21684339
Dihydrofolate reductase N64F NO A 5.22357 51.1% 310 helix saturated TOP " TRIMETHOPRIM C14 H18 N4 O3 COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N Bound ligand NON-POLYMER 290.318 21 1.2576 7 2 5 2 122.407978828 105.51 Ki 4093 375 Kinetic 37 7.4 3718 10.9147 2W3A None -0.523 Not in interface P00374 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.5 0.179 0.214 MONOMERIC (AUTHOR) 21684339
Dihydrofolate reductase N64S NO A 5.22357 51.1% 310 helix saturated TOP " TRIMETHOPRIM C14 H18 N4 O3 COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N Bound ligand NON-POLYMER 290.318 21 1.2576 7 2 5 2 122.407978828 105.51 Ki 4093 738 Kinetic 37 7.4 3355 5.5461 2W3A None -0.252 Not in interface P00374 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.5 0.179 0.214 MONOMERIC (AUTHOR) 21684339
Dihydrofolate reductase Q35K NO A 5.278919999999999 38.6% alpha helix saturated TOP " TRIMETHOPRIM C14 H18 N4 O3 COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N Bound ligand NON-POLYMER 290.318 21 1.2576 7 2 5 2 122.407978828 105.51 Ki 4093 286 Kinetic 37 7.4 3807 14.3112 2W3A None 0.012 Not in interface P00374 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.5 0.179 0.214 MONOMERIC (AUTHOR) 21684339
Dihydrofolate reductase Q35S NO A 5.278919999999999 38.6% alpha helix saturated TOP " TRIMETHOPRIM C14 H18 N4 O3 COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N Bound ligand NON-POLYMER 290.318 21 1.2576 7 2 5 2 122.407978828 105.51 Ki 4093 1355 Kinetic 37 7.4 2738 3.0207 2W3A None -1.252 Not in interface P00374 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.5 0.179 0.214 MONOMERIC (AUTHOR) 21684339
Dihydrofolate reductase S35K YES A 4.1911 49.5% alpha helix saturated TOP " TRIMETHOPRIM C14 H18 N4 O3 COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N Bound ligand NON-POLYMER 290.318 21 1.2576 7 2 5 2 122.407978828 105.51 Ki 617 584 Kinetic 37 7.4 33 1.0565 3N0H 3S3V -0.158 Not in interface P00374 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.92 0.198 0.251 MONOMERIC (AUTHOR) 21684339
DIHYDROFOLATE REDUCTASE TYPE 1 FROM TN4003 Y98F/A43G YES A 3.19354 nan nan nan TOP " TRIMETHOPRIM C14 H18 N4 O3 COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N Bound ligand NON-POLYMER 290.318 21 1.2576 7 2 5 2 122.407978828 105.51 KD 730 6.50 ITC 4 7.2 723.50 112.3077 2W9S None NA Not in interface P13955 STAPHYLOCOCCUS AUREUS OXIDOREDUCTASE X-RAY DIFFRACTION 1.8 0.20197 0.23664000000000002 MONOMERIC (AUTHOR) 19280600
D7R4 Protein E7L YES A 3.9427300000000005 9% alpha helix no hbonds TSS " Tryptamine C10 H12 N2 c1ccc2c(c1)c(c[nH]2)CCN Bound ligand NON-POLYMER 160.216 12 1.1872 1 2 2 2 71.3920029981 41.81 KD 53 980 ITC 30 7.4 -927 -18.4906 2PQL None 1.035 Not in interface Q9BIH3 ANOPHELES GAMBIAE TRANSPORT PROTEIN X-RAY DIFFRACTION 2.2 0.172 0.248 MONOMERIC (AUTHOR) 17928288
D7R4 Protein E7L/H35L YES A 3.57249 nan nan nan TSS " Tryptamine C10 H12 N2 c1ccc2c(c1)c(c[nH]2)CCN Bound ligand NON-POLYMER 160.216 12 1.1872 1 2 2 2 71.3920029981 41.81 KD 53 8.50 ITC 30 7.4 44.50 6.2353 2PQL None NA Not in interface Q9BIH3 ANOPHELES GAMBIAE TRANSPORT PROTEIN X-RAY DIFFRACTION 2.2 0.172 0.248 MONOMERIC (AUTHOR) 17928288
D7R4 Protein H35L YES A 3.57249 3.8% alpha helix no hbonds TSS " Tryptamine C10 H12 N2 c1ccc2c(c1)c(c[nH]2)CCN Bound ligand NON-POLYMER 160.216 12 1.1872 1 2 2 2 71.3920029981 41.81 KD 53 0.60 ITC 30 7.4 52.40 88.3333 2PQL None -0.082 Not in interface Q9BIH3 ANOPHELES GAMBIAE TRANSPORT PROTEIN X-RAY DIFFRACTION 2.2 0.172 0.248 MONOMERIC (AUTHOR) 17928288
D7R4 Protein Y94L YES A 2.9669 0.8% alpha helix no hbonds TSS " Tryptamine C10 H12 N2 c1ccc2c(c1)c(c[nH]2)CCN Bound ligand NON-POLYMER 160.216 12 1.1872 1 2 2 2 71.3920029981 41.81 KD 53 1700 ITC 30 7.4 -1647 -32.0755 2PQL None -0.783 Not in interface Q9BIH3 ANOPHELES GAMBIAE TRANSPORT PROTEIN X-RAY DIFFRACTION 2.2 0.172 0.248 MONOMERIC (AUTHOR) 17928288
PROTEIN (REVERSE TRANSCRIPTASE) K65A YES A 2.67393 17.8% loop or irregular no hbonds TTP " THYMIDINE-5'-TRIPHOSPHATE C10 H17 N2 O14 P3 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O Bound ligand NON-POLYMER 482.168 29 -1.96958 11 6 8 2 160.661718003 244.14 Ki 49.20 275 Kinetics NR NR -225.80 -5.5894 1RTD None -0.56 Not in interface P03366 HUMAN IMMUNODEFICIENCY VIRUS 1 TRANSFERASE X-RAY DIFFRACTION 3.2 0.22399999999999998 0.298 TETRAMERIC (AUTHOR) 10899107
PROTEIN (REVERSE TRANSCRIPTASE) K65R YES A 2.67393 17.8% loop or irregular no hbonds TTP " THYMIDINE-5'-TRIPHOSPHATE C10 H17 N2 O14 P3 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O Bound ligand NON-POLYMER 482.168 29 -1.96958 11 6 8 2 160.661718003 244.14 Ki 49.20 60 Kinetics NR NR -10.80 -1.2195 1RTD None -0.229 Not in interface P03366 HUMAN IMMUNODEFICIENCY VIRUS 1 TRANSFERASE X-RAY DIFFRACTION 3.2 0.22399999999999998 0.298 TETRAMERIC (AUTHOR) 10899107
PROTEIN (REVERSE TRANSCRIPTASE) R72A YES A 2.67123 8.9% extended strand saturated TTP " THYMIDINE-5'-TRIPHOSPHATE C10 H17 N2 O14 P3 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O Bound ligand NON-POLYMER 482.168 29 -1.96958 11 6 8 2 160.661718003 244.14 Ki 49.20 500 Kinetics NR NR -450.80 -10.1626 1RTD None -1.083 Not in interface P03366 HUMAN IMMUNODEFICIENCY VIRUS 1 TRANSFERASE X-RAY DIFFRACTION 3.2 0.22399999999999998 0.298 TETRAMERIC (AUTHOR) 10899107
HIV-1 PROTEASE G48H YES A 2.91296 27.1% extended strand no hbonds U0E " N-[[1-[N-ACETAMIDYL]-[1-CYCLOHEXYLMETHYL- 2-HYDROXY-4-ISOPROPYL]-BUT-4-YL]-CARBONYL]- GLUTAMINYL-ARGINYL-AMIDE C28 H52 N8 O6 CC(C)[C@H](C[C@@H]([C@H](CC1CCCCC1)NC(=O)C)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N Bound ligand NON-POLYMER 596.762 42 -0.53163 7 9 23 1 248.09317304 255.61 Ki 20 119 Kinetic NR NR -99 -5.950 1GNO 1A9M -0.149 Not in interface P03366 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 2.3 0.174 0.0 DIMERIC (AUTHOR) 9450540
HIV-1 PROTEASE V82D YES A 3.28654 53.1% bend no hbonds U0E " N-[[1-[N-ACETAMIDYL]-[1-CYCLOHEXYLMETHYL- 2-HYDROXY-4-ISOPROPYL]-BUT-4-YL]-CARBONYL]- GLUTAMINYL-ARGINYL-AMIDE C28 H52 N8 O6 CC(C)[C@H](C[C@@H]([C@H](CC1CCCCC1)NC(=O)C)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N Bound ligand NON-POLYMER 596.762 42 -0.53163 7 9 23 1 248.09317304 255.61 Ki 20 560 Kinetic NR NR -540 -28 1GNO 1GNM -0.743 Not in interface P03366 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 2.3 0.174 0.0 DIMERIC (AUTHOR) 8718851
HIV-1 PROTEASE V82N YES A 3.28654 53.1% bend no hbonds U0E " N-[[1-[N-ACETAMIDYL]-[1-CYCLOHEXYLMETHYL- 2-HYDROXY-4-ISOPROPYL]-BUT-4-YL]-CARBONYL]- GLUTAMINYL-ARGINYL-AMIDE C28 H52 N8 O6 CC(C)[C@H](C[C@@H]([C@H](CC1CCCCC1)NC(=O)C)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N Bound ligand NON-POLYMER 596.762 42 -0.53163 7 9 23 1 248.09317304 255.61 Ki 20 2100 Kinetic NR NR -2080 -105 1GNO 1GNN -0.702 Not in interface P03366 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 2.3 0.174 0.0 DIMERIC (AUTHOR) 8718851
RIBONUCLEASE A K7A/R10A/K66A NO A 6.35605 No reference PDB No reference PDB No reference PDB U3P " 3'-URIDINEMONOPHOSPHATE C9 H13 N2 O9 P C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)OP(=O)(O)O)O Bound ligand NON-POLYMER 324.181 21 -3.5412 8 5 4 2 116.176230329 171.31 KD 5400 150000 ITC 100 mM NaCl 25 6 -144600 -27.7778 None 4RSK NA Not in interface P61823 BOS TAURUS HYDROLASE X-RAY DIFFRACTION 2.1 0.0 0.0 MONOMERIC (AUTHOR) 9860854
RIBONUCLEASE A K7A/R10A/K66A NO A 6.35605 No reference PDB No reference PDB No reference PDB U3P " 3'-URIDINEMONOPHOSPHATE C9 H13 N2 O9 P C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)OP(=O)(O)O)O Bound ligand NON-POLYMER 324.181 21 -3.5412 8 5 4 2 116.176230329 171.31 KD 9700 47000 ITC 10mM NaCl 25 6 -37300 -4.8454 None 4RSK NA Not in interface P61823 BOS TAURUS HYDROLASE X-RAY DIFFRACTION 2.1 0.0 0.0 MONOMERIC (AUTHOR) 9860854
Pancreatic ribonuclease a T45G YES A 2.79621 0% extended strand no hbonds U3P " 3'-URIDINEMONOPHOSPHATE C9 H13 N2 O9 P C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)OP(=O)(O)O)O Bound ligand NON-POLYMER 324.181 21 -3.5412 8 5 4 2 116.176230329 171.31 Ki 39000 89000 Kinetic NR 6 -50000 -2.2821 1O0N None -1.847 Not in interface P61823 BOS TAURUS HYDROLASE X-RAY DIFFRACTION 1.5 0.22 0.24100000000000002 MONOMERIC (AUTHOR) 15670155
Pancreatic ribonuclease a T45G YES A 2.69928 0% extended strand no hbonds UA3 " araUMP C9 H13 N2 O9 P C1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H](C(O2)CO)OP(=O)(O)O)O Bound ligand NON-POLYMER 324.181 21 -3.5412 8 5 4 2 116.176230329 171.31 Ki 6000 >=1000000 Kinetic NR 6 -994000 -166.6667 1W4O None -1.791 Not in interface P61823 BOS TAURUS HYDROLASE X-RAY DIFFRACTION 1.6 0.23199999999999998 0.248 MONOMERIC (AUTHOR) 15670155
Glucosyltransferase D246A YES A 2.78285 0% loop or irregular no hbonds UDP / BGC " UDP-glucose Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure KD 100 400 Fluorescence 25 7.5 -300 -4 2WZF None -0.857 Not in interface Q5ZVS2 LEGIONELLA PNEUMOPHILA TRANSFERASE X-RAY DIFFRACTION 2.1 0.18821 0.25431 MONOMERIC (AUTHOR) 20030628
Glucosyltransferase D246A/D248A YES A 2.78285 nan nan nan UDP / BGC " UDP-glucose Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure KD 100 830 Fluorescence 25 7.5 -730 -8.30 2WZF None NA Not in interface Q5ZVS2 LEGIONELLA PNEUMOPHILA TRANSFERASE X-RAY DIFFRACTION 2.1 0.18821 0.25431 MONOMERIC (AUTHOR) 20030628
Glucosyltransferase D248A YES A 3.99001 28.3% h-bonded turn saturated UDP / BGC " UDP-glucose Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure KD 100 990 Fluorescence 25 7.5 -890 -9.90 2WZF None -0.608 Not in interface Q5ZVS2 LEGIONELLA PNEUMOPHILA TRANSFERASE X-RAY DIFFRACTION 2.1 0.18821 0.25431 MONOMERIC (AUTHOR) 20030628
Glucosyltransferase E445A YES A 4.30898 30.4% alpha helix unsaturated UDP / BGC " UDP-glucose Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure KD 100 41 Fluorescence 25 7.5 59 2.4390 2WZF None -0.859 Not in interface Q5ZVS2 LEGIONELLA PNEUMOPHILA TRANSFERASE X-RAY DIFFRACTION 2.1 0.18821 0.25431 MONOMERIC (AUTHOR) 20030628
Glucosyltransferase E446A NO A 6.493180000000001 31.8% loop or irregular no hbonds UDP / BGC " UDP-glucose Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure KD 100 130 Fluorescence 25 7.5 -30 -1.30 2WZF None -0.961 Not in interface Q5ZVS2 LEGIONELLA PNEUMOPHILA TRANSFERASE X-RAY DIFFRACTION 2.1 0.18821 0.25431 MONOMERIC (AUTHOR) 20030628
Glucosyltransferase N293A YES A 2.75117 1.6% extended strand no hbonds UDP / BGC " UDP-glucose Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure KD 100 72 Fluorescence 25 7.5 28 1.3889 2WZF None -0.327 Not in interface Q5ZVS2 LEGIONELLA PNEUMOPHILA TRANSFERASE X-RAY DIFFRACTION 2.1 0.18821 0.25431 MONOMERIC (AUTHOR) 20030628
Glucosyltransferase N499A YES A 3.21388 6.5% bend unsaturated UDP / BGC " UDP-glucose Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure KD 100 90 Fluorescence 25 7.5 10 1.1111 2WZF None -0.657 Not in interface Q5ZVS2 LEGIONELLA PNEUMOPHILA TRANSFERASE X-RAY DIFFRACTION 2.1 0.18821 0.25431 MONOMERIC (AUTHOR) 20030628
Glucosyltransferase S519A YES A 2.84289 48.6% h-bonded turn no hbonds UDP / BGC " UDP-glucose Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure KD 100 100 Fluorescence 25 7.5 0 1 2WZF None -0.347 Not in interface Q5ZVS2 LEGIONELLA PNEUMOPHILA TRANSFERASE X-RAY DIFFRACTION 2.1 0.18821 0.25431 MONOMERIC (AUTHOR) 20030628
Glucosyltransferase Y454A NO A 9.99666 15.8% alpha helix no hbonds UDP / BGC " UDP-glucose Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure Ligand broken in structure KD 100 60 Fluorescence 25 7.5 40 1.6667 2WZF None -2.765 Not in interface Q5ZVS2 LEGIONELLA PNEUMOPHILA TRANSFERASE X-RAY DIFFRACTION 2.1 0.18821 0.25431 MONOMERIC (AUTHOR) 20030628
Pancreatic ribonuclease a T45G YES A 2.80766 0.6% extended strand no hbonds UM3 " dUMP C9 H13 N2 O8 P C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO)OP(=O)(O)O Bound ligand NON-POLYMER 308.182 20 -2.512 7 4 4 2 111.381996577 151.08 Ki 18000 >=1700000 Kinetic NR 6 -1682000 -94.4444 1W4P None -1.755 Not in interface P61823 BOS TAURUS HYDROLASE X-RAY DIFFRACTION 1.69 0.217 0.226 MONOMERIC (AUTHOR) 15670155
Pancreatic ribonuclease a T45G YES A 2.6065 0% extended strand no hbonds UMF " dUFMP C9 H12 F N2 O8 P C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)OP(=O)(O)O)F Bound ligand NON-POLYMER 326.172 21 -2.564 7 4 4 2 115.54753198 151.08 Ki 5500 181000 Kinetic NR 6 -175500 -32.9091 1W4Q None -1.834 Not in interface P61823 BOS TAURUS HYDROLASE X-RAY DIFFRACTION 1.68 0.209 0.24100000000000002 MONOMERIC (AUTHOR) 15670155
THYMIDYLATE SYNTHASE C229A YES A 4.92206 4.1% alpha helix saturated UMP " 2'-DEOXYURIDINE 5'-MONOPHOSPHATE C9 H13 N2 O8 P C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O Bound ligand NON-POLYMER 308.182 20 -2.512 7 4 4 2 111.381996577 151.08 KD 1600 1700 Compeition NR 7.4 -100 -1.0625 1NJB None -2.171 Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 2.74 0.185 0.0 DIMERIC (AUTHOR) 8369294
THYMIDYLATE SYNTHASE C229E YES A 4.92206 4.1% alpha helix saturated UMP " 2'-DEOXYURIDINE 5'-MONOPHOSPHATE C9 H13 N2 O8 P C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O Bound ligand NON-POLYMER 308.182 20 -2.512 7 4 4 2 111.381996577 151.08 KD 1600 4500 Compeition NR 7.4 -2900 -2.8125 1NJB None -1.344 Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 2.74 0.185 0.0 DIMERIC (AUTHOR) 8369294
THYMIDYLATE SYNTHASE C229E YES A 4.92206 4.1% alpha helix saturated UMP " 2'-DEOXYURIDINE 5'-MONOPHOSPHATE C9 H13 N2 O8 P C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O Bound ligand NON-POLYMER 308.182 20 -2.512 7 4 4 2 111.381996577 151.08 Km 17000 67000 Kinetic 20 7.4 -50000 -3.9412 1NJB None -1.344 Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 2.74 0.185 0.0 DIMERIC (AUTHOR) 8369294
THYMIDYLATE SYNTHASE C229G YES A 4.92206 4.1% alpha helix saturated UMP " 2'-DEOXYURIDINE 5'-MONOPHOSPHATE C9 H13 N2 O8 P C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O Bound ligand NON-POLYMER 308.182 20 -2.512 7 4 4 2 111.381996577 151.08 KD 1600 850 Compeition NR 7.4 750 1.8824 1NJB None -2.788 Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 2.74 0.185 0.0 DIMERIC (AUTHOR) 8369294
THYMIDYLATE SYNTHASE C229G YES A 4.92206 4.1% alpha helix saturated UMP " 2'-DEOXYURIDINE 5'-MONOPHOSPHATE C9 H13 N2 O8 P C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O Bound ligand NON-POLYMER 308.182 20 -2.512 7 4 4 2 111.381996577 151.08 Km 17000 15000 Kinetic 20 7.4 2000 1.1333 1NJB None -2.788 Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 2.74 0.185 0.0 DIMERIC (AUTHOR) 8369294
THYMIDYLATE SYNTHASE C229I YES A 4.92206 4.1% alpha helix saturated UMP " 2'-DEOXYURIDINE 5'-MONOPHOSPHATE C9 H13 N2 O8 P C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O Bound ligand NON-POLYMER 308.182 20 -2.512 7 4 4 2 111.381996577 151.08 Km 17000 150000 Kinetic 20 7.4 -133000 -8.8235 1NJB None -1.003 Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 2.74 0.185 0.0 DIMERIC (AUTHOR) 8369294
THYMIDYLATE SYNTHASE C229L YES A 4.92206 4.1% alpha helix saturated UMP " 2'-DEOXYURIDINE 5'-MONOPHOSPHATE C9 H13 N2 O8 P C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O Bound ligand NON-POLYMER 308.182 20 -2.512 7 4 4 2 111.381996577 151.08 Km 17000 220000 Kinetic 20 7.4 -203000 -12.9412 1NJB None -0.983 Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 2.74 0.185 0.0 DIMERIC (AUTHOR) 8369294
THYMIDYLATE SYNTHASE C229M YES A 4.92206 4.1% alpha helix saturated UMP " 2'-DEOXYURIDINE 5'-MONOPHOSPHATE C9 H13 N2 O8 P C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O Bound ligand NON-POLYMER 308.182 20 -2.512 7 4 4 2 111.381996577 151.08 Km 17000 150000 Kinetic 20 7.4 -133000 -8.8235 1NJB None 0.242 Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 2.74 0.185 0.0 DIMERIC (AUTHOR) 8369294
THYMIDYLATE SYNTHASE C229Q YES A 4.92206 4.1% alpha helix saturated UMP " 2'-DEOXYURIDINE 5'-MONOPHOSPHATE C9 H13 N2 O8 P C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O Bound ligand NON-POLYMER 308.182 20 -2.512 7 4 4 2 111.381996577 151.08 KD 1600 1000 Compeition NR 7.4 600 1.60 1NJB None -1.755 Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 2.74 0.185 0.0 DIMERIC (AUTHOR) 8369294
THYMIDYLATE SYNTHASE C229Q YES A 4.92206 4.1% alpha helix saturated UMP " 2'-DEOXYURIDINE 5'-MONOPHOSPHATE C9 H13 N2 O8 P C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O Bound ligand NON-POLYMER 308.182 20 -2.512 7 4 4 2 111.381996577 151.08 Km 17000 12000 Kinetic 20 7.4 5000 1.4167 1NJB None -1.755 Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 2.74 0.185 0.0 DIMERIC (AUTHOR) 8369294
THYMIDYLATE SYNTHASE C229S YES A 4.92206 4.1% alpha helix saturated UMP " 2'-DEOXYURIDINE 5'-MONOPHOSPHATE C9 H13 N2 O8 P C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O Bound ligand NON-POLYMER 308.182 20 -2.512 7 4 4 2 111.381996577 151.08 KD 1600 870 Compeition NR 7.4 730 1.8391 1NJB None -2.625 Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 2.74 0.185 0.0 DIMERIC (AUTHOR) 8369294
THYMIDYLATE SYNTHASE C229T YES A 4.92206 4.1% alpha helix saturated UMP " 2'-DEOXYURIDINE 5'-MONOPHOSPHATE C9 H13 N2 O8 P C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O Bound ligand NON-POLYMER 308.182 20 -2.512 7 4 4 2 111.381996577 151.08 KD 1600 81000 Compeition NR 7.4 -79400 -50.6250 1NJB None -2.235 Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 2.74 0.185 0.0 DIMERIC (AUTHOR) 8369294
THYMIDYLATE SYNTHASE C229T YES A 4.92206 4.1% alpha helix saturated UMP " 2'-DEOXYURIDINE 5'-MONOPHOSPHATE C9 H13 N2 O8 P C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O Bound ligand NON-POLYMER 308.182 20 -2.512 7 4 4 2 111.381996577 151.08 Km 17000 100000 Kinetic 20 7.4 -83000 -5.8824 1NJB None -2.235 Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 2.74 0.185 0.0 DIMERIC (AUTHOR) 8369294
THYMIDYLATE SYNTHASE C229V YES A 4.92206 4.1% alpha helix saturated UMP " 2'-DEOXYURIDINE 5'-MONOPHOSPHATE C9 H13 N2 O8 P C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O Bound ligand NON-POLYMER 308.182 20 -2.512 7 4 4 2 111.381996577 151.08 KD 1600 62000 Compeition NR 7.4 -60400 -38.750 1NJB None -1.185 Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 2.74 0.185 0.0 DIMERIC (AUTHOR) 8369294
THYMIDYLATE SYNTHASE C229V YES A 4.92206 4.1% alpha helix saturated UMP " 2'-DEOXYURIDINE 5'-MONOPHOSPHATE C9 H13 N2 O8 P C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O Bound ligand NON-POLYMER 308.182 20 -2.512 7 4 4 2 111.381996577 151.08 Km 17000 91000 Kinetic 20 7.4 -74000 -5.3529 1NJB None -1.185 Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 2.74 0.185 0.0 DIMERIC (AUTHOR) 8369294
THYMIDYLATE SYNTHASE C229W YES A 4.92206 4.1% alpha helix saturated UMP " 2'-DEOXYURIDINE 5'-MONOPHOSPHATE C9 H13 N2 O8 P C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O Bound ligand NON-POLYMER 308.182 20 -2.512 7 4 4 2 111.381996577 151.08 Km 17000 580000 Kinetic 20 7.4 -563000 -34.1176 1NJB None -1.793 Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 2.74 0.185 0.0 DIMERIC (AUTHOR) 8369294
THYMIDYLATE SYNTHASE N229A YES A 2.6610099999999997 9.1% alpha helix saturated UMP " 2'-DEOXYURIDINE 5'-MONOPHOSPHATE C9 H13 N2 O8 P C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O Bound ligand NON-POLYMER 308.182 20 -2.512 7 4 4 2 111.381996577 151.08 KD 380 1700 Kinetic NR NR -1320 -4.4737 1THY 1JMF -0.594 Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 2.9 0.0 0.0 DIMERIC (AUTHOR) 9514716
THYMIDYLATE SYNTHASE N229C YES A 4.92206 No reference PDB No reference PDB No reference PDB UMP " 2'-DEOXYURIDINE 5'-MONOPHOSPHATE C9 H13 N2 O8 P C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O Bound ligand NON-POLYMER 308.182 20 -2.512 7 4 4 2 111.381996577 151.08 KD 380 1600 Compeition NR 7.4 -1220 -4.2105 None 1NJB NA Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 2.74 0.185 0.0 DIMERIC (AUTHOR) 8611496
THYMIDYLATE SYNTHASE N229C YES A 4.92206 No reference PDB No reference PDB No reference PDB UMP " 2'-DEOXYURIDINE 5'-MONOPHOSPHATE C9 H13 N2 O8 P C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O Bound ligand NON-POLYMER 308.182 20 -2.512 7 4 4 2 111.381996577 151.08 Km 5000 17000 Kinetic 20 7.4 -12000 -3.40 None 1NJB NA Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 2.74 0.185 0.0 DIMERIC (AUTHOR) 8611496
THYMIDYLATE SYNTHASE N229C YES A 2.6610099999999997 9.1% alpha helix saturated UMP " 2'-DEOXYURIDINE 5'-MONOPHOSPHATE C9 H13 N2 O8 P C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O Bound ligand NON-POLYMER 308.182 20 -2.512 7 4 4 2 111.381996577 151.08 KD 380 1600 Kinetic NR NR -1220 -4.2105 1THY None -0.064 Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 2.9 0.0 0.0 DIMERIC (AUTHOR) 9514716
THYMIDYLATE SYNTHASE N229D YES A 2.74878 No reference PDB No reference PDB No reference PDB UMP " 2'-DEOXYURIDINE 5'-MONOPHOSPHATE C9 H13 N2 O8 P C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O Bound ligand NON-POLYMER 308.182 20 -2.512 7 4 4 2 111.381996577 151.08 KD 380 2700 Compeition NR 7.4 -2320 -7.1053 None 1NJD NA Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 2.2 0.19399999999999998 0.0 DIMERIC (AUTHOR) 8611496
THYMIDYLATE SYNTHASE N229D YES A 2.74878 No reference PDB No reference PDB No reference PDB UMP " 2'-DEOXYURIDINE 5'-MONOPHOSPHATE C9 H13 N2 O8 P C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O Bound ligand NON-POLYMER 308.182 20 -2.512 7 4 4 2 111.381996577 151.08 Km 5000 50000 Kinetic 20 7.4 -45000 -10 None 1NJD NA Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 2.2 0.19399999999999998 0.0 DIMERIC (AUTHOR) 8611496
THYMIDYLATE SYNTHASE N229G YES A 2.6610099999999997 9.1% alpha helix saturated UMP " 2'-DEOXYURIDINE 5'-MONOPHOSPHATE C9 H13 N2 O8 P C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O Bound ligand NON-POLYMER 308.182 20 -2.512 7 4 4 2 111.381996577 151.08 KD 380 850 Kinetic NR NR -470 -2.2368 1THY 1JMG -1.349 Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 2.9 0.0 0.0 DIMERIC (AUTHOR) 9514716
THYMIDYLATE SYNTHASE N229I YES A 2.6610099999999997 9.1% alpha helix saturated UMP " 2'-DEOXYURIDINE 5'-MONOPHOSPHATE C9 H13 N2 O8 P C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O Bound ligand NON-POLYMER 308.182 20 -2.512 7 4 4 2 111.381996577 151.08 Km 5000 149000 Kinetic NR NR -144000 -29.80 1THY 1JMH 0.716 Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 2.9 0.0 0.0 DIMERIC (AUTHOR) 9514716
THYMIDYLATE SYNTHASE N229S YES A 2.6610099999999997 9.1% alpha helix saturated UMP " 2'-DEOXYURIDINE 5'-MONOPHOSPHATE C9 H13 N2 O8 P C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O Bound ligand NON-POLYMER 308.182 20 -2.512 7 4 4 2 111.381996577 151.08 KD 380 870 Kinetic NR NR -490 -2.2895 1THY 1JMI -1.216 Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 2.9 0.0 0.0 DIMERIC (AUTHOR) 9514716
Thymidylate synthase R179A YES A 2.88357 95.4% h-bonded turn saturated UMP " 2'-DEOXYURIDINE 5'-MONOPHOSPHATE C9 H13 N2 O8 P C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O Bound ligand NON-POLYMER 308.182 20 -2.512 7 4 4 2 111.381996577 151.08 KD 200 16000 Competitive binding assay NR NR -15800 -80 2TDM 1TSV -0.964 Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 2.55 0.185 0.0 DIMERIC (AUTHOR) 9053905
Thymidylate synthase R179K YES A 2.88357 95.4% h-bonded turn saturated UMP " 2'-DEOXYURIDINE 5'-MONOPHOSPHATE C9 H13 N2 O8 P C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O Bound ligand NON-POLYMER 308.182 20 -2.512 7 4 4 2 111.381996577 151.08 KD 200 11000 Competitive binding assay NR NR -10800 -55 2TDM 1TSY -0.569 Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 2.55 0.185 0.0 DIMERIC (AUTHOR) 9053905
Cholesterol 24-hydroxylase T306A YES A 2.82573 0% alpha helix no hbonds VOR " Voriconazole C16 H14 F3 N5 O C[C@@H](c1c(cncn1)F)[C@](Cn2cncn2)(c3ccc(cc3F)F)O Bound ligand NON-POLYMER 349.31 25 2.0685 6 1 5 3 140.56237735 76.72 KD 180 280 Spectral Binding NR 7.2 -100 -1.5556 3MDT None -0.386 Not in interface Q9Y6A2 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 2.3 0.22899999999999998 0.287 MONOMERIC (AUTHOR) 20667828
cAMP-dependent protein kinase catalytic subunit alpha K47R/L95Q/M120L/V123A/Q181K/T183A YES A 2.79137 No reference PDB No reference PDB No reference PDB VX6 " CYCLOPROPANECARBOXYLIC ACID {4-[4-(4-METHYL- PIPERAZIN-1-YL)-6-(5-METHYL-2H-PYRAZOL-3- YLAMINO)-PYRIMIDIN-2-YLSULFANYL]-PHENYL}- AMIDE C23 H28 N8 O S Cc1cc([nH]n1)Nc2cc(nc(n2)Sc3ccc(cc3)NC(=O)C4CC4)N5CCN(CC5)C Bound ligand NON-POLYMER 464.586 33 3.02132 8 3 8 5 196.923932134 102.07 Ki 21200 660 Kinetic NR 6.8 20540 32.1212 None 3AMB NA Not in interface P17612 HOMO SAPIENS TRANSFERASE X-RAY DIFFRACTION 2.25 0.212 0.256 DIMERIC (AUTHOR) 21774789
cAMP-dependent protein kinase catalytic subunit alpha Q95L/L120M/A123V YES A 2.79137 nan nan nan VX6 " CYCLOPROPANECARBOXYLIC ACID {4-[4-(4-METHYL- PIPERAZIN-1-YL)-6-(5-METHYL-2H-PYRAZOL-3- YLAMINO)-PYRIMIDIN-2-YLSULFANYL]-PHENYL}- AMIDE C23 H28 N8 O S Cc1cc([nH]n1)Nc2cc(nc(n2)Sc3ccc(cc3)NC(=O)C4CC4)N5CCN(CC5)C Bound ligand NON-POLYMER 464.586 33 3.02132 8 3 8 5 196.923932134 102.07 Ki 660 3600 Kinetic NR 6.8 -2940 -5.4545 3AMB None NA Not in interface P17612 HOMO SAPIENS TRANSFERASE X-RAY DIFFRACTION 2.25 0.212 0.256 DIMERIC (AUTHOR) 21774789
cAMP-dependent protein kinase catalytic subunit alpha R47K/L120M/A123V YES A 2.79137 nan nan nan VX6 " CYCLOPROPANECARBOXYLIC ACID {4-[4-(4-METHYL- PIPERAZIN-1-YL)-6-(5-METHYL-2H-PYRAZOL-3- YLAMINO)-PYRIMIDIN-2-YLSULFANYL]-PHENYL}- AMIDE C23 H28 N8 O S Cc1cc([nH]n1)Nc2cc(nc(n2)Sc3ccc(cc3)NC(=O)C4CC4)N5CCN(CC5)C Bound ligand NON-POLYMER 464.586 33 3.02132 8 3 8 5 196.923932134 102.07 Ki 660 3800 Kinetic NR 6.8 -3140 -5.7576 3AMB None NA Not in interface P17612 HOMO SAPIENS TRANSFERASE X-RAY DIFFRACTION 2.25 0.212 0.256 DIMERIC (AUTHOR) 21774789
cAMP-dependent protein kinase catalytic subunit alpha R47K/Q95L/A123V YES A 2.79137 nan nan nan VX6 " CYCLOPROPANECARBOXYLIC ACID {4-[4-(4-METHYL- PIPERAZIN-1-YL)-6-(5-METHYL-2H-PYRAZOL-3- YLAMINO)-PYRIMIDIN-2-YLSULFANYL]-PHENYL}- AMIDE C23 H28 N8 O S Cc1cc([nH]n1)Nc2cc(nc(n2)Sc3ccc(cc3)NC(=O)C4CC4)N5CCN(CC5)C Bound ligand NON-POLYMER 464.586 33 3.02132 8 3 8 5 196.923932134 102.07 Ki 660 2200 Kinetic NR 6.8 -1540 -3.3333 3AMB None NA Not in interface P17612 HOMO SAPIENS TRANSFERASE X-RAY DIFFRACTION 2.25 0.212 0.256 DIMERIC (AUTHOR) 21774789
cAMP-dependent protein kinase catalytic subunit alpha R47K/Q95L/L120M YES A 3.6274 nan nan nan VX6 " CYCLOPROPANECARBOXYLIC ACID {4-[4-(4-METHYL- PIPERAZIN-1-YL)-6-(5-METHYL-2H-PYRAZOL-3- YLAMINO)-PYRIMIDIN-2-YLSULFANYL]-PHENYL}- AMIDE C23 H28 N8 O S Cc1cc([nH]n1)Nc2cc(nc(n2)Sc3ccc(cc3)NC(=O)C4CC4)N5CCN(CC5)C Bound ligand NON-POLYMER 464.586 33 3.02132 8 3 8 5 196.923932134 102.07 Ki 660 340 Kinetic NR 6.8 320 1.9412 3AMB None NA Not in interface P17612 HOMO SAPIENS TRANSFERASE X-RAY DIFFRACTION 2.25 0.212 0.256 DIMERIC (AUTHOR) 21774789
cAMP-dependent protein kinase catalytic subunit alpha R47K/Q95L/L120M/A123V YES A 2.79137 nan nan nan VX6 " CYCLOPROPANECARBOXYLIC ACID {4-[4-(4-METHYL- PIPERAZIN-1-YL)-6-(5-METHYL-2H-PYRAZOL-3- YLAMINO)-PYRIMIDIN-2-YLSULFANYL]-PHENYL}- AMIDE C23 H28 N8 O S Cc1cc([nH]n1)Nc2cc(nc(n2)Sc3ccc(cc3)NC(=O)C4CC4)N5CCN(CC5)C Bound ligand NON-POLYMER 464.586 33 3.02132 8 3 8 5 196.923932134 102.07 Ki 660 6700 Kinetic NR 6.8 -6040 -10.1515 3AMB None NA Not in interface P17612 HOMO SAPIENS TRANSFERASE X-RAY DIFFRACTION 2.25 0.212 0.256 DIMERIC (AUTHOR) 21774789
Dihydrofolate reductase-thymidylate synthase A16C YES A 3.90288 0% extended strand no hbonds WRA " WR99210 C14 H18 Cl3 N5 O2 CC1(N=C(N=C(N1OCCCOc2cc(c(cc2Cl)Cl)Cl)N)N)C Bound ligand NON-POLYMER 394.684 24 3.0284 7 2 6 2 154.666296556 98.46 Ki 0.40 0.80 Kinetic NR 7 -0.40 -2 1J3I None -0.464 Not in interface P13922 PLASMODIUM FALCIPARUM OXIDOREDUCTASE X-RAY DIFFRACTION 2.33 0.185 0.23600000000000002 TETRAMERIC (AUTHOR) 22526319
Dihydrofolate reductase-thymidylate synthase A16C/S108T YES A 3.90288 nan nan nan WRA " WR99210 C14 H18 Cl3 N5 O2 CC1(N=C(N=C(N1OCCCOc2cc(c(cc2Cl)Cl)Cl)N)N)C Bound ligand NON-POLYMER 394.684 24 3.0284 7 2 6 2 154.666296556 98.46 Ki 0.40 0.10 Kinetic NR 7 0.30 4 1J3I None NA Not in interface P13922 PLASMODIUM FALCIPARUM OXIDOREDUCTASE X-RAY DIFFRACTION 2.33 0.185 0.23600000000000002 TETRAMERIC (AUTHOR) 22526319
Dihydrofolate reductase-thymidylate synthase A16G YES A 3.90288 0% extended strand no hbonds WRA " WR99210 C14 H18 Cl3 N5 O2 CC1(N=C(N=C(N1OCCCOc2cc(c(cc2Cl)Cl)Cl)N)N)C Bound ligand NON-POLYMER 394.684 24 3.0284 7 2 6 2 154.666296556 98.46 Ki 0.40 1.10 Kinetic NR 7 -0.70 -2.750 1J3I None -1.492 Not in interface P13922 PLASMODIUM FALCIPARUM OXIDOREDUCTASE X-RAY DIFFRACTION 2.33 0.185 0.23600000000000002 TETRAMERIC (AUTHOR) 22526319
Dihydrofolate reductase-thymidylate synthase A16G/S108T YES A 3.90288 nan nan nan WRA " WR99210 C14 H18 Cl3 N5 O2 CC1(N=C(N=C(N1OCCCOc2cc(c(cc2Cl)Cl)Cl)N)N)C Bound ligand NON-POLYMER 394.684 24 3.0284 7 2 6 2 154.666296556 98.46 Ki 0.40 0.20 Kinetic NR 7 0.20 2 1J3I None NA Not in interface P13922 PLASMODIUM FALCIPARUM OXIDOREDUCTASE X-RAY DIFFRACTION 2.33 0.185 0.23600000000000002 TETRAMERIC (AUTHOR) 22526319
Dihydrofolate reductase-thymidylate synthase A16S YES A 3.90288 0% extended strand no hbonds WRA " WR99210 C14 H18 Cl3 N5 O2 CC1(N=C(N=C(N1OCCCOc2cc(c(cc2Cl)Cl)Cl)N)N)C Bound ligand NON-POLYMER 394.684 24 3.0284 7 2 6 2 154.666296556 98.46 Ki 0.40 4.60 Kinetic NR 7 -4.20 -11.50 1J3I None -1.585 Not in interface P13922 PLASMODIUM FALCIPARUM OXIDOREDUCTASE X-RAY DIFFRACTION 2.33 0.185 0.23600000000000002 TETRAMERIC (AUTHOR) 22526319
Dihydrofolate reductase-thymidylate synthase A16S/S108T YES A 3.90288 nan nan nan WRA " WR99210 C14 H18 Cl3 N5 O2 CC1(N=C(N=C(N1OCCCOc2cc(c(cc2Cl)Cl)Cl)N)N)C Bound ligand NON-POLYMER 394.684 24 3.0284 7 2 6 2 154.666296556 98.46 Ki 0.40 0.40 Kinetic NR 7 0 1 1J3I None NA Not in interface P13922 PLASMODIUM FALCIPARUM OXIDOREDUCTASE X-RAY DIFFRACTION 2.33 0.185 0.23600000000000002 TETRAMERIC (AUTHOR) 22526319
Dihydrofolate reductase-thymidylate synthase A16T/S108T YES A 3.90288 nan nan nan WRA " WR99210 C14 H18 Cl3 N5 O2 CC1(N=C(N=C(N1OCCCOc2cc(c(cc2Cl)Cl)Cl)N)N)C Bound ligand NON-POLYMER 394.684 24 3.0284 7 2 6 2 154.666296556 98.46 Ki 0.40 0.60 Kinetic NR 7 -0.20 -1.50 1J3I None NA Not in interface P13922 PLASMODIUM FALCIPARUM OXIDOREDUCTASE X-RAY DIFFRACTION 2.33 0.185 0.23600000000000002 TETRAMERIC (AUTHOR) 22526319
Dihydrofolate reductase-thymidylate synthase A16V/S108T YES A 3.90288 nan nan nan WRA " WR99210 C14 H18 Cl3 N5 O2 CC1(N=C(N=C(N1OCCCOc2cc(c(cc2Cl)Cl)Cl)N)N)C Bound ligand NON-POLYMER 394.684 24 3.0284 7 2 6 2 154.666296556 98.46 Ki 0.40 0.70 Kinetic NR 7 -0.30 -1.750 1J3I None NA Not in interface P13922 PLASMODIUM FALCIPARUM OXIDOREDUCTASE X-RAY DIFFRACTION 2.33 0.185 0.23600000000000002 TETRAMERIC (AUTHOR) 22526319
Dihydrofolate reductase-thymidylate synthase C59R/S108N YES A 4.86996 nan nan nan WRA " WR99210 C14 H18 Cl3 N5 O2 CC1(N=C(N=C(N1OCCCOc2cc(c(cc2Cl)Cl)Cl)N)N)C Bound ligand NON-POLYMER 394.684 24 3.0284 7 2 6 2 154.666296556 98.46 Ki 0.0110 0.020 Kinetic 25 7 -0.0090 -1.8182 1J3I None NA Not in interface P13922 PLASMODIUM FALCIPARUM OXIDOREDUCTASE X-RAY DIFFRACTION 2.33 0.185 0.23600000000000002 TETRAMERIC (AUTHOR) 12704428
Dihydrofolate reductase-thymidylate synthase N51I/C59R/S108N/I164L YES A 2.9969200000000003 nan nan nan WRA " WR99210 C14 H18 Cl3 N5 O2 CC1(N=C(N=C(N1OCCCOc2cc(c(cc2Cl)Cl)Cl)N)N)C Bound ligand NON-POLYMER 394.684 24 3.0284 7 2 6 2 154.666296556 98.46 Ki 0.0110 0.0370 Kinetic 25 7 -0.0260 -3.3636 1J3I 1J3K NA Not in interface P13922 PLASMODIUM FALCIPARUM OXIDOREDUCTASE X-RAY DIFFRACTION 2.33 0.185 0.23600000000000002 TETRAMERIC (AUTHOR) 12704428
Dihydrofolate reductase-thymidylate synthase S108N YES A 4.86996 0% alpha helix no hbonds WRA " WR99210 C14 H18 Cl3 N5 O2 CC1(N=C(N=C(N1OCCCOc2cc(c(cc2Cl)Cl)Cl)N)N)C Bound ligand NON-POLYMER 394.684 24 3.0284 7 2 6 2 154.666296556 98.46 Ki 0.40 1.10 Kinetic NR 7 -0.70 -2.750 1J3I None -0.674 Not in interface P13922 PLASMODIUM FALCIPARUM OXIDOREDUCTASE X-RAY DIFFRACTION 2.33 0.185 0.23600000000000002 TETRAMERIC (AUTHOR) 22526319
Dihydrofolate reductase-thymidylate synthase S108T YES A 4.86996 0% alpha helix no hbonds WRA " WR99210 C14 H18 Cl3 N5 O2 CC1(N=C(N=C(N1OCCCOc2cc(c(cc2Cl)Cl)Cl)N)N)C Bound ligand NON-POLYMER 394.684 24 3.0284 7 2 6 2 154.666296556 98.46 Ki 0.40 0.10 Kinetic NR 7 0.30 4 1J3I None -0.424 Not in interface P13922 PLASMODIUM FALCIPARUM OXIDOREDUCTASE X-RAY DIFFRACTION 2.33 0.185 0.23600000000000002 TETRAMERIC (AUTHOR) 22526319
Dihydrofolate reductase T86N YES A 3.5207 0% alpha helix no hbonds WRA " WR99210 C14 H18 Cl3 N5 O2 CC1(N=C(N=C(N1OCCCOc2cc(c(cc2Cl)Cl)Cl)N)N)C Bound ligand NON-POLYMER 394.684 24 3.0284 7 2 6 2 154.666296556 98.46 Ki 1.10 3.90 Kinetic NR 7 -2.80 -3.5455 3RG9 None -1.031 Not in interface Q27783 TRYPANOSOMA BRUCEI RHODESIENSE OXIDOREDUCTASE X-RAY DIFFRACTION 2.0 0.183 0.221 MONOMERIC (AUTHOR) 21650210
Dihydrofolate reductase T86S YES A 3.5207 0% alpha helix no hbonds WRA " WR99210 C14 H18 Cl3 N5 O2 CC1(N=C(N=C(N1OCCCOc2cc(c(cc2Cl)Cl)Cl)N)N)C Bound ligand NON-POLYMER 394.684 24 3.0284 7 2 6 2 154.666296556 98.46 Ki 1.10 0.90 Kinetic NR 7 0.20 1.2222 3RG9 None -1.424 Not in interface Q27783 TRYPANOSOMA BRUCEI RHODESIENSE OXIDOREDUCTASE X-RAY DIFFRACTION 2.0 0.183 0.221 MONOMERIC (AUTHOR) 21650210
Dihydrofolate reductase F98Y YES X 4.70005 0% alpha helix no hbonds XCF " 5-[[(2R)-2-cyclopropyl-7,8-dimethoxy-2H-chromen- 5-yl]methyl]pyrimidine-2,4-diamine C19 H22 N4 O3 COc1cc(c2c(c1OC)O[C@@H](C=C2)C3CC3)Cc4cnc(nc4N)N Bound ligand NON-POLYMER 354.403 26 2.3243 7 2 5 4 151.53142406 105.51 KD 1 13.20 ITC NR 7.5 -12.20 -13.20 3FRF 3FRA -1.056 Not in interface P0A017 STAPHYLOCOCCUS AUREUS OXIDOREDUCTASE X-RAY DIFFRACTION 2.2 0.228 0.287 MONOMERIC (AUTHOR) 19211577
Dihydrofolate reductase F98Y YES X 4.70005 0% alpha helix no hbonds XCF " 5-[[(2R)-2-cyclopropyl-7,8-dimethoxy-2H-chromen- 5-yl]methyl]pyrimidine-2,4-diamine C19 H22 N4 O3 COc1cc(c2c(c1OC)O[C@@H](C=C2)C3CC3)Cc4cnc(nc4N)N Bound ligand NON-POLYMER 354.403 26 2.3243 7 2 5 4 151.53142406 105.51 Ki 0.30 6 Kinetic NR 7.5 -5.70 -20 3FRF 3FRA -1.056 Not in interface P0A017 STAPHYLOCOCCUS AUREUS OXIDOREDUCTASE X-RAY DIFFRACTION 2.2 0.228 0.287 MONOMERIC (AUTHOR) 19211577
Dihydrofolate reductase F98Y YES X 4.7674 0% alpha helix no hbonds XCF " 5-[[(2R)-2-cyclopropyl-7,8-dimethoxy-2H-chromen- 5-yl]methyl]pyrimidine-2,4-diamine C19 H22 N4 O3 COc1cc(c2c(c1OC)O[C@@H](C=C2)C3CC3)Cc4cnc(nc4N)N Bound ligand NON-POLYMER 354.403 26 2.3243 7 2 5 4 151.53142406 105.51 Ki 0.220 3.50 Kinetic NR 7.5 -3.280 -15.9091 3FYV 3FY9 -0.998 Not in interface P0A017 STAPHYLOCOCCUS AUREUS OXIDOREDUCTASE X-RAY DIFFRACTION 2.2 0.221 0.289 MONOMERIC (AUTHOR) 19622858
Dihydrofolate reductase F98Y YES X 4.703180000000001 0% alpha helix no hbonds XCF " 5-[[(2R)-2-cyclopropyl-7,8-dimethoxy-chroman- 5-yl]methyl]pyrimidine-2,4-diamine C19 H22 N4 O3 COc1cc(c2c(c1OC)O[C@@H](C=C2)C3CC3)Cc4cnc(nc4N)N Bound ligand NON-POLYMER 354.403 26 2.3243 7 2 5 4 151.53142406 105.51 Ki 0.230 0.90 Kinetic NR 7.5 -0.670 -3.9130 3FYW 3FY8 -1.03 Not in interface P0A017 STAPHYLOCOCCUS AUREUS OXIDOREDUCTASE X-RAY DIFFRACTION 2.1 0.21899999999999997 0.263 MONOMERIC (AUTHOR) 19622858
PROTEIN (HIV-1 PROTEASE) I84V YES A 3.59036 No reference PDB No reference PDB No reference PDB XV6 " [4R-(4ALPHA,5ALPHA,6BETA,7BETA)]-3,3'-[[TETRAHYDRO- 5,6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)- 1H-1,3-DIAZEPINE-1,3(2H)-DIYL] BIS(METHYLENE)]BIS[N- 2-THIAZOLYLBENZAMIDE] C41 H38 N6 O5 S2 c1ccc(cc1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2Cc3cccc(c3)C(=O)Nc4nccs4)Cc5cccc(c5)C(=O)Nc6nccs6)Cc7ccccc7)O)O Bound ligand NON-POLYMER 758.908 54 6.1826 9 4 14 7 320.13785427 147.99 Ki 0.10 0.110 Kinetic 20 NR -0.010 -1.10 None 1BV9 NA Not in interface P04585 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 2.0 0.198 0.0 DIMERIC (AUTHOR) 9790666
PROTEIN (HIV-1 PROTEASE) V82F YES A 3.42136 No reference PDB No reference PDB No reference PDB XV6 " [4R-(4ALPHA,5ALPHA,6BETA,7BETA)]-3,3'-[[TETRAHYDRO- 5,6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)- 1H-1,3-DIAZEPINE-1,3(2H)-DIYL] BIS(METHYLENE)]BIS[N- 2-THIAZOLYLBENZAMIDE] C41 H38 N6 O5 S2 c1ccc(cc1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2Cc3cccc(c3)C(=O)Nc4nccs4)Cc5cccc(c5)C(=O)Nc6nccs6)Cc7ccccc7)O)O Bound ligand NON-POLYMER 758.908 54 6.1826 9 4 14 7 320.13785427 147.99 Ki 0.10 0.050 Kinetic 20 NR 0.050 2 None 1BV7 NA Not in interface P04585 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 2.0 0.196 0.0 DIMERIC (AUTHOR) 9790666
PROTEIN (HIV-1 PROTEASE) V82F YES A 3.3971400000000003 27.1% bend no hbonds XV6 " [4R-(4ALPHA,5ALPHA,6BETA,7BETA)]-3,3'-[[TETRAHYDRO- 5,6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)- 1H-1,3-DIAZEPINE-1,3(2H)-DIYL] BIS(METHYLENE)]BIS[N- 2-THIAZOLYLBENZAMIDE] C41 H38 N6 O5 S2 c1ccc(cc1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2Cc3cccc(c3)C(=O)Nc4nccs4)Cc5cccc(c5)C(=O)Nc6nccs6)Cc7ccccc7)O)O Bound ligand NON-POLYMER 758.908 54 6.1826 9 4 14 7 320.13785427 147.99 Ki 0.110 2.50 Kinetic 20 NR -2.390 -22.7273 1BV9 1BWA -1.109 Not in interface P04585 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 2.0 0.198 0.0 DIMERIC (AUTHOR) 9790666
HIV-1 protease (subtype B) I50V YES A 3.02687 88.6% h-bonded turn no hbonds YDP " (3S,4S),-3,4-Bis-[(4-carbamoyl-benzensulfonyl)- (3-methyl-but-2-enyl)-amino]-pyrrolidine C28 H37 N5 O6 S2 CC(=CCN([C@H]1CNC[C@@H]1N(CC=C(C)C)S(=O)(=O)c2ccc(cc2)C(=O)N)S(=O)(=O)c3ccc(cc3)C(=O)N)C Bound ligand NON-POLYMER 603.753 41 4.0004 7 3 12 3 241.536440841 172.97 Ki 480 13000 Kinetic NR 5.5 -12520 -27.0833 2ZGA None -0.935 Not in interface P03367 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.65 0.225 0.27399999999999997 DIMERIC (AUTHOR) 21762812
HIV-1 protease (subtype B) I84V YES A 3.7511400000000004 5.7% extended strand no hbonds YDP " (3S,4S),-3,4-Bis-[(4-carbamoyl-benzensulfonyl)- (3-methyl-but-2-enyl)-amino]-pyrrolidine C28 H37 N5 O6 S2 CC(=CCN([C@H]1CNC[C@@H]1N(CC=C(C)C)S(=O)(=O)c2ccc(cc2)C(=O)N)S(=O)(=O)c3ccc(cc3)C(=O)N)C Bound ligand NON-POLYMER 603.753 41 4.0004 7 3 12 3 241.536440841 172.97 Ki 480 1900 Kinetic NR 5.5 -1420 -3.9583 2ZGA None -1.558 Not in interface P03367 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.65 0.225 0.27399999999999997 DIMERIC (AUTHOR) 21762812
Neuraminidase H274Y YES A 3.85955 No reference PDB No reference PDB No reference PDB ZMR " ZANAMIVIR C12 H20 N4 O7 CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)O)C(=O)O)N=C(N)N Bound ligand NON-POLYMER 332.31 23 -3.7855 7 7 7 1 130.796670602 200.72 Ki 0.10 0.190 Kinetic NR NR -0.090 -1.90 None 3CKZ NA Not in interface Q6DPL2 INFLUENZA A VIRUS HYDROLASE X-RAY DIFFRACTION 1.9 0.201 0.228 TETRAMERIC (AUTHOR) 18,480,754
Neuraminidase H275Y NO A 5.59474 0% loop or irregular no hbonds ZMR " ZANAMIVIR C12 H20 N4 O7 CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)O)C(=O)O)N=C(N)N Bound ligand NON-POLYMER 332.31 23 -3.7855 7 7 7 1 130.796670602 200.72 Ki 1.650 3.920 Kinetic 37 6.4 -2.270 -2.3758 4B7N None -0.349 Not in interface C7FH46 INFLUENZA A VIRUS HYDROLASE X-RAY DIFFRACTION 2.84 0.18513 0.22401 TETRAMERIC (SOFTWARE) 23028314
Neuraminidase H275Y/R223I YES A 4.55649 nan nan nan ZMR " ZANAMIVIR C12 H20 N4 O7 CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)O)C(=O)O)N=C(N)N Bound ligand NON-POLYMER 332.31 23 -3.7855 7 7 7 1 130.796670602 200.72 Ki 1.650 0.530 Kinetic 37 6.4 1.120 3.1132 4B7N None NA Not in interface C7FH46 INFLUENZA A VIRUS HYDROLASE X-RAY DIFFRACTION 2.84 0.18513 0.22401 TETRAMERIC (SOFTWARE) 23028314
Neuraminidase I223R YES A 4.55649 No reference PDB No reference PDB No reference PDB ZMR " ZANAMIVIR C12 H20 N4 O7 CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)O)C(=O)O)N=C(N)N Bound ligand NON-POLYMER 332.31 23 -3.7855 7 7 7 1 130.796670602 200.72 Ki 0.180 1.650 Kinetic 37 6.4 -1.470 -9.1667 None 4B7N NA Not in interface C7FH46 INFLUENZA A VIRUS HYDROLASE X-RAY DIFFRACTION 2.84 0.18513 0.22401 TETRAMERIC (SOFTWARE) 23028314
Neuraminidase N294S/Y274H YES A 3.65231 nan nan nan ZMR " ZANAMIVIR C12 H20 N4 O7 CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)O)C(=O)O)N=C(N)N Bound ligand NON-POLYMER 332.31 23 -3.7855 7 7 7 1 130.796670602 200.72 Ki 0.190 0.720 Kinetic NR NR -0.530 -3.7895 3CKZ None NA Not in interface Q6DPL2 INFLUENZA A VIRUS HYDROLASE X-RAY DIFFRACTION 1.9 0.201 0.228 TETRAMERIC (AUTHOR) 18,480,754
Neuraminidase Y274H/Y252H YES A 3.85955 nan nan nan ZMR " ZANAMIVIR C12 H20 N4 O7 CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)O)C(=O)O)N=C(N)N Bound ligand NON-POLYMER 332.31 23 -3.7855 7 7 7 1 130.796670602 200.72 Ki 0.190 0.120 Kinetic NR NR 0.070 1.5833 3CKZ None NA Not in interface Q6DPL2 INFLUENZA A VIRUS HYDROLASE X-RAY DIFFRACTION 1.9 0.201 0.228 TETRAMERIC (AUTHOR) 18,480,754
Aldose reductase C303D YES A 4.33783 nan nan nan ZST " Zopolrestat C19 H12 F3 N3 O3 S c1ccc2c(c1)C(=NN(C2=O)Cc3nc4cc(ccc4s3)C(F)(F)F)CC(=O)O Bound ligand NON-POLYMER 419.377 29 3.592 6 1 5 4 164.403211276 85.08 KD 8.130 216 ITC 24.85 8 -207.870 -26.5683 1MAR None NA Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.8 0.18 0.0 MONOMERIC (AUTHOR) 18495158
Aldose reductase F121P NO A 7.770569999999999 nan nan nan ZST " Zopolrestat C19 H12 F3 N3 O3 S c1ccc2c(c1)C(=NN(C2=O)Cc3nc4cc(ccc4s3)C(F)(F)F)CC(=O)O Bound ligand NON-POLYMER 419.377 29 3.592 6 1 5 4 164.403211276 85.08 KD 8.130 92.280 ITC 24.85 8 -84.150 -11.3506 1MAR 2PDB NA Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.8 0.18 0.0 MONOMERIC (AUTHOR) 18495158
Aldose reductase L300A YES A 4.097119999999999 nan nan nan ZST " Zopolrestat C19 H12 F3 N3 O3 S c1ccc2c(c1)C(=NN(C2=O)Cc3nc4cc(ccc4s3)C(F)(F)F)CC(=O)O Bound ligand NON-POLYMER 419.377 29 3.592 6 1 5 4 164.403211276 85.08 KD 8.130 50.270 ITC 24.85 8 -42.140 -6.1833 1MAR 2PDI NA Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.8 0.18 0.0 MONOMERIC (AUTHOR) 18495158
Aldose reductase L300P YES A 4.097119999999999 nan nan nan ZST " Zopolrestat C19 H12 F3 N3 O3 S c1ccc2c(c1)C(=NN(C2=O)Cc3nc4cc(ccc4s3)C(F)(F)F)CC(=O)O Bound ligand NON-POLYMER 419.377 29 3.592 6 1 5 4 164.403211276 85.08 KD 8.130 191 ITC 24.85 8 -182.870 -23.4932 1MAR 2PDF NA Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.8 0.18 0.0 MONOMERIC (AUTHOR) 18495158
Aldose reductase L301M NO A 7.459739999999999 nan nan nan ZST " Zopolrestat C19 H12 F3 N3 O3 S c1ccc2c(c1)C(=NN(C2=O)Cc3nc4cc(ccc4s3)C(F)(F)F)CC(=O)O Bound ligand NON-POLYMER 419.377 29 3.592 6 1 5 4 164.403211276 85.08 KD 8.130 61.550 ITC 24.85 8 -53.420 -7.5707 1MAR None NA Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.8 0.18 0.0 MONOMERIC (AUTHOR) 18495158
Aldose reductase S302R NO A 7.7231 nan nan nan ZST " Zopolrestat C19 H12 F3 N3 O3 S c1ccc2c(c1)C(=NN(C2=O)Cc3nc4cc(ccc4s3)C(F)(F)F)CC(=O)O Bound ligand NON-POLYMER 419.377 29 3.592 6 1 5 4 164.403211276 85.08 KD 8.130 381 ITC 24.85 8 -372.870 -46.8635 1MAR 2PDM NA Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.8 0.18 0.0 MONOMERIC (AUTHOR) 18495158
Aldose reductase S302R/C303D YES A 4.33783 nan nan nan ZST " Zopolrestat C19 H12 F3 N3 O3 S c1ccc2c(c1)C(=NN(C2=O)Cc3nc4cc(ccc4s3)C(F)(F)F)CC(=O)O Bound ligand NON-POLYMER 419.377 29 3.592 6 1 5 4 164.403211276 85.08 KD 8.130 2262 ITC 24.85 8 -2253.870 -278.2288 1MAR 2PDX NA Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.8 0.18 0.0 MONOMERIC (AUTHOR) 18495158
Aldose reductase T113Y NO A 5.023280000000001 nan nan nan ZST " Zopolrestat C19 H12 F3 N3 O3 S c1ccc2c(c1)C(=NN(C2=O)Cc3nc4cc(ccc4s3)C(F)(F)F)CC(=O)O Bound ligand NON-POLYMER 419.377 29 3.592 6 1 5 4 164.403211276 85.08 KD 8.130 1449 ITC 24.85 8 -1440.870 -178.2288 1MAR None NA Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.8 0.18 0.0 MONOMERIC (AUTHOR) 18495158
Aldose reductase V47I NO A 5.290430000000001 nan nan nan ZST " Zopolrestat C19 H12 F3 N3 O3 S c1ccc2c(c1)C(=NN(C2=O)Cc3nc4cc(ccc4s3)C(F)(F)F)CC(=O)O Bound ligand NON-POLYMER 419.377 29 3.592 6 1 5 4 164.403211276 85.08 KD 8.130 34.920 ITC 24.85 8 -26.790 -4.2952 1MAR 2PD5 NA Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.8 0.18 0.0 MONOMERIC (AUTHOR) 18495158
SERINE/THREONINE-PROTEIN KINASE 6 AURORA/IPL1-RELATED KINASE 1, BREAST TUMOR-AMPLIFIED KINASE, AURORA-A, AURORA-RELATED KINASE 1 L215R/R220K YES A 4.36983 No reference PDB No reference PDB No reference PDB ZZL " 4-{[9-CHLORO-7-(2,6-DIFLUOROPHENYL)-5H-PYRIMIDO[5,4- D][2]BENZAZEPIN-2-YL]AMINO}BENZOIC ACID C25 H15 Cl F2 N4 O2 c1cc(c(c(c1)F)C2=NCc3cnc(nc3-c4c2cc(cc4)Cl)Nc5ccc(cc5)C(=O)O)F Bound ligand non-polymer 476.862 34 5.7161 5 2 4 5 197.166254444 87.47 Ki 5.20 1.80 Kinetic 25 7.5 3.40 2.8889 None 2WTV NA Not in interface O14965 HOMO SAPIENS TRANSFERASE X-RAY DIFFRACTION 2.4 0.16399999999999998 0.21100000000000002 MONOMERIC (AUTHOR) 20067443