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 3.28196 NA NA NA 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 NA Not in interface P03367 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.3 0.204 0.202 DIMERIC (AUTHOR) 15066436
Protease V82A YES A 3.29159 NA NA NA 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 NA Not in interface P03367 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.3 0.204 0.202 DIMERIC (AUTHOR) 15066436
HIV-1 Protease D30N/N88D YES A 3.11086 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 0.181 0.236 DIMERIC (AUTHOR) 20660190
HIV-1 Protease PR G48V YES A 3.13993 NA NA NA 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 NA Not in interface P03366 HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 HYDROLASE X-RAY DIFFRACTION 1.55 0.167 0.231 DIMERIC (AUTHOR) 18597780
HIV-1 Protease PR I50V YES A 2.97832 NA NA NA 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 NA Not in interface P03366 HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 HYDROLASE X-RAY DIFFRACTION 1.55 0.167 0.231 DIMERIC (AUTHOR) 18597780
HIV-1 Protease PR I54M NO A 8.01463 NA NA NA 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 NA Not in interface P03366 HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 HYDROLASE X-RAY DIFFRACTION 1.55 0.167 0.231 DIMERIC (AUTHOR) 18597780
HIV-1 Protease PR I54V NO A 8.01463 NA NA NA 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 NA Not in interface P03366 HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 HYDROLASE X-RAY DIFFRACTION 1.55 0.167 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 NA NA NA 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 NA 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 NA NA NA 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 NA Not in interface P03367 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.6 0.144 0.205 DIMERIC (AUTHOR) 17696515
Protease I50V YES A 4.04513 NA NA NA 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 NA Not in interface P03367 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.6 0.144 0.205 DIMERIC (AUTHOR) 17696515
Protease I84V YES A 3.69848 NA NA NA 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 NA Not in interface P03367 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.6 0.144 0.205 DIMERIC (AUTHOR) 17696515
Protease V82A YES A 3.3385 NA NA NA 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 NA Not in interface P03367 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.6 0.144 0.205 DIMERIC (AUTHOR) 17696515
HIV-1 PROTEASE A82V/I84V YES A 3.50038 NA NA NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA Not in interface P04585 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.8 0.199 NULL 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 0.199 NULL DIMERIC (AUTHOR) 9790666
PROTEIN (HIV-1 PROTEASE) V84I YES A 3.6307 NA NA NA 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 NA Not in interface P04585 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.8 0.199 NULL DIMERIC (AUTHOR) 9790666
Androgen Receptor W741L YES A 3.89498 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 NA NA NA 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 NA 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 NA NA NA 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 NA NA NA 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 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/S108T YES A 3.20723 NA NA NA 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 NA NA NA 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 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/S108T YES A 3.20723 NA NA NA 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 NA NA NA 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 NA NA NA 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 NA NA NA 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 3.19383 NA NA NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA Not in interface P03367 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 2.5 0.179 0.258 DIMERIC (AUTHOR) 17977555
PROTEASE RETROPEPSIN A71V/N30D YES A 2.78114 NA NA NA 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) 17977555
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 3.98629 NA NA NA 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 NA Not in interface O12158 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 2.3 0.253 0.283 DIMERIC (AUTHOR) 18092815
HIV-1 Subtype C Protease D30N/L90M YES A 3.98629 NA NA NA 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 0.283 DIMERIC (AUTHOR) 18092815
HIV-1 Subtype C Protease D30N/N88D YES A 3.98629 NA NA NA 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 0.283 DIMERIC (AUTHOR) 18092815
HIV-1 Subtype C Protease D30N/N88D/L90M YES A 3.98629 NA NA NA 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 0.283 DIMERIC (AUTHOR) 18092815
PROTEASE RETROPEPSIN L63P/L90M NO A 9.1438 NA NA NA 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 0.238 DIMERIC (AUTHOR) 17977555
PROTEASE RETROPEPSIN L90M NO A 9.09674 NA NA NA 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 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 L90M NO A 9.51005 NA NA NA 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 NA Not in interface O12158 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 2.3 0.253 0.283 DIMERIC (AUTHOR) 18092815
PROTEASE RETROPEPSIN L90M/N30D YES A 2.78114 NA NA NA 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) 17977555
PROTEASE RETROPEPSIN N88D NO A 7.55141 NA NA NA 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 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 N88D NO A 7.83299 NA NA NA 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 NA Not in interface O12158 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 2.3 0.253 0.283 DIMERIC (AUTHOR) 18092815
HIV-1 Subtype C Protease N88D/L90M NO A 7.83299 NA NA NA 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 0.283 DIMERIC (AUTHOR) 18092815
PROTEASE RETROPEPSIN N88D/N30D YES A 2.78114 NA NA NA 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) 17977555
Aldose reductase C298A/W219Y YES A 3.51802 NA NA NA 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 0.169 0.2 MONOMERIC (AUTHOR) 17083960
HIV-1 PROTEASE I84V YES A 3.72196 NA NA NA 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 NA Not in interface 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 NA NA NA 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 NA Not in interface 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 NA NA NA 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 NA Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.47 0.148 0.181 MONOMERIC (AUTHOR) 18495158
Aldose reductase T113A YES A 2.90024 NA NA NA 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 NA Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.47 0.148 0.181 MONOMERIC (AUTHOR) 21185307
Aldose reductase T113C YES A 2.90024 NA NA NA 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 NA Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.47 0.148 0.181 MONOMERIC (AUTHOR) 21185307
Aldose reductase T113V YES A 2.90024 NA NA NA 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 NA Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.47 0.148 0.181 MONOMERIC (AUTHOR) 21185307
Aldose reductase T113Y YES A 2.90024 NA NA NA 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 NA Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.47 0.148 0.181 MONOMERIC (AUTHOR) 18495158
Aldose reductase V47I YES A 3.15657 NA NA NA 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 NA Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.47 0.148 0.181 MONOMERIC (AUTHOR) 18495158
Aldose reductase C303D YES A 3.31665 NA NA NA 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 NA Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.0 NULL NULL MONOMERIC (AUTHOR) 18495158
Aldose reductase F121P NO A 6.62407 NA NA NA 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 NA Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.0 NULL NULL MONOMERIC (AUTHOR) 18495158
Aldose reductase L300A YES A 3.01907 NA NA NA 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 NA Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.0 NULL NULL MONOMERIC (AUTHOR) 18495158
Aldose reductase L300P YES A 3.01907 NA NA NA 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 NA Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.0 NULL NULL MONOMERIC (AUTHOR) 18495158
Aldose reductase S302R NO A 6.56553 NA NA NA 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 NA Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.0 NULL NULL MONOMERIC (AUTHOR) 18495158
Aldose reductase S302R/C303D YES A 3.31665 NA NA NA 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 NULL NULL MONOMERIC (AUTHOR) 18495158
Aldose reductase T113Y YES A 3.72488 NA NA NA 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 NA Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.0 NULL NULL MONOMERIC (AUTHOR) 18495158
TRIOSEPHOSPHATE ISOMERASE F96H NO A 5.89896 NA NA NA 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 NA Not in interface Q07412 PLASMODIUM FALCIPARUM ISOMERASE X-RAY DIFFRACTION 2.25 0.20891 0.26022 DIMERIC (AUTHOR) 19622869
TRIOSEPHOSPHATE ISOMERASE F96S NO A 5.89896 NA NA NA 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 NA Not in interface Q07412 PLASMODIUM FALCIPARUM ISOMERASE X-RAY DIFFRACTION 2.25 0.20891 0.26022 DIMERIC (AUTHOR) 19622869
TRIOSEPHOSPHATE ISOMERASE F96W NO A 5.89896 NA NA NA 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 NA Not in interface Q07412 PLASMODIUM FALCIPARUM ISOMERASE X-RAY DIFFRACTION 2.25 0.20891 0.26022 DIMERIC (AUTHOR) 19622869
Protease I50V YES A 3.77388 NA NA NA 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 NA Not in interface P03366 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.02 0.123 0.142 DIMERIC (AUTHOR) 20695887
Protease I54M NO A 7.61412 NA NA NA 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 NA Not in interface P03366 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.02 0.123 0.142 DIMERIC (AUTHOR) 20695887
Protease I54V NO A 7.61412 NA NA NA 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 NA Not in interface P03366 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.02 0.123 0.142 DIMERIC (AUTHOR) 20695887
Protease I84V YES A 3.87397 NA NA NA 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 NA Not in interface P03366 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.02 0.123 0.142 DIMERIC (AUTHOR) 20695887
Protease L90M NO A 9.45467 NA NA NA 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 NA Not in interface P03366 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.02 0.123 0.142 DIMERIC (AUTHOR) 20695887
Protease V32I YES A 4.08087 NA NA NA 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 NA Not in interface P03366 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 1.02 0.123 0.142 DIMERIC (AUTHOR) 20695887
Aldose reductase C303D YES A 3.67232 NA NA NA 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 NA Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.42 0.144 0.295 MONOMERIC (AUTHOR) 18495158
Aldose reductase F121P NO A 7.40537 NA NA NA 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 NA Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.42 0.144 0.295 MONOMERIC (AUTHOR) 18495158
Aldose reductase L300A YES A 3.08801 NA NA NA 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 NA Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.42 0.144 0.295 MONOMERIC (AUTHOR) 18495158
Aldose reductase L300P YES A 3.08801 NA NA NA 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 NA Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.42 0.144 0.295 MONOMERIC (AUTHOR) 18495158
Aldose reductase S302R NO A 7.06357 NA NA NA 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 NA Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.42 0.144 0.295 MONOMERIC (AUTHOR) 18495158
Aldose reductase S302R/C303D YES A 3.67232 NA NA NA 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 0.144 0.295 MONOMERIC (AUTHOR) 18495158
Aldose reductase T113Y YES A 3.48899 NA NA NA 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 NA Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.42 0.144 0.295 MONOMERIC (AUTHOR) 18495158
Aldose reductase V47I YES A 4.69667 NA NA NA 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 NA Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.42 0.144 0.295 MONOMERIC (AUTHOR) 18495158
4-hydroxybenzoyl-CoA Thioesterase D17N YES A 3.27002 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA 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 3.38057 NA NA NA 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 NA 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 3.38057 NA NA NA 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 NA 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 3.38057 NA NA NA 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 NA 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 NA NA NA 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 NA Not in interface Q88EQ6 PSEUDOMONAS PUTIDA UNKNOWN FUNCTION X-RAY DIFFRACTION 2.1 0.194 0.244 MONOMERIC (AUTHOR) 20226196
P4397 R122A YES A 2.91042 NA NA NA 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 NA Not in interface Q88EQ6 PSEUDOMONAS PUTIDA UNKNOWN FUNCTION X-RAY DIFFRACTION 2.1 0.194 0.244 MONOMERIC (AUTHOR) 20226196
P4397 R122L YES A 2.91042 NA NA NA 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 NA Not in interface Q88EQ6 PSEUDOMONAS PUTIDA UNKNOWN FUNCTION X-RAY DIFFRACTION 2.1 0.194 0.244 MONOMERIC (AUTHOR) 20226196
P4397 S159A YES A 3.66427 NA NA NA 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 NA Not in interface Q88EQ6 PSEUDOMONAS PUTIDA UNKNOWN FUNCTION X-RAY DIFFRACTION 2.1 0.194 0.244 MONOMERIC (AUTHOR) 20226196
Aldo-keto reductase family 1 member C1 F311A YES A 3.79342 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA 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 3.40952 NA NA NA 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 NA 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 3.40952 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 0.246 MONOMERIC (AUTHOR) 17804707
PROTO-ONCOGENE TYROSINE-PROTEIN KINASE ABL1 I315T/M351T YES A 4.12495 NA NA NA 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 0.246 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 0.246 MONOMERIC (AUTHOR) 17804707
Putative ABC transporter amino acid-binding protein E21A YES A 2.80902 NA NA NA 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 NA 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 3.47806 NA NA NA 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 NA 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 3.47806 NA NA NA 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 NA 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 3.47806 NA NA NA 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 NA 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 3.47806 NA NA NA 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 NA 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 3.47806 NA NA NA 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 NA 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 2.86818 NA NA NA 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 NA 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 2.86818 NA NA NA 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 NA 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 2.86818 NA NA NA 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 NA 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 2.86818 NA NA NA 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 NA 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 3.20656 NA NA NA 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 NA 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 3.20656 NA NA NA 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 NA 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 3.20656 NA NA NA 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 NA 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 3.41254 NA NA NA 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 NA 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 NA NA NA 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 NA 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 3.37842 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 2.5 0.163 0.251 DIMERIC (AUTHOR) 9931028
THYMIDYLATE SYNTHASE W82Y NO A 5.96142 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA Not in interface Q903J0 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 2.8 0.261 0.329 DIMERIC (AUTHOR) 18092815
HIV-1 Subtype B Protease D30N/L90M YES A 3.322 NA NA NA 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 0.329 DIMERIC (AUTHOR) 18092815
HIV-1 Subtype B Protease D30N/N88D/L90M YES A 3.322 NA NA NA 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 0.329 DIMERIC (AUTHOR) 18092815
HIV-1 Subtype B Protease L90M NO A 9.38533 NA NA NA 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 NA Not in interface Q903J0 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 2.8 0.261 0.329 DIMERIC (AUTHOR) 18092815
HIV-1 Subtype B Protease N88D NO A 7.72392 NA NA NA 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 NA Not in interface Q903J0 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 2.8 0.261 0.329 DIMERIC (AUTHOR) 18092815
HIV-1 Subtype B Protease N88D/L90M NO A 7.72392 NA NA NA 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 0.329 DIMERIC (AUTHOR) 18092815
Protease D30N/N88D YES A 4.05704 NA NA NA 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 0.236 DIMERIC (AUTHOR) 17696512
Protease L10I/A71V/G73S/I84V/L90M YES A 3.78694 NA NA NA 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 0.236 DIMERIC (AUTHOR) 17696512
Protease L10I/G48V/I54V/V82A YES A 3.24918 NA NA NA 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 0.236 DIMERIC (AUTHOR) 17696512
Arginase-1 D183A YES A 4.79353 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 0.164 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 0.219 0.232 TRIMERIC (AUTHOR) 19093830
FIV PROTEASE Q99V YES A 2.97015 NA NA NA 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 NA Not in interface P16088 FELINE IMMUNODEFICIENCY VIRUS HYDROLASE X-RAY DIFFRACTION 2.0 0.148 NULL TETRAMERIC (AUTHOR) 10651036
FIV PROTEASE V59I YES A 3.9261 NA NA NA 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 NA Not in interface P16088 FELINE IMMUNODEFICIENCY VIRUS HYDROLASE X-RAY DIFFRACTION 2.0 0.148 NULL 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 0.189 0.224 DIMERIC (AUTHOR) 16837465
Aminoglycoside N3-acetyltransferase H183A YES A 4.25164 NA NA NA 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 NA Not in interface Q81P86 BACILLUS ANTHRACIS TRANSFERASE X-RAY DIFFRACTION 1.9 0.186 0.231 DIMERIC (AUTHOR) 21601576
Aminoglycoside N3-acetyltransferase H183G YES A 4.25164 NA NA NA 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 NA Not in interface Q81P86 BACILLUS ANTHRACIS TRANSFERASE X-RAY DIFFRACTION 1.9 0.186 0.231 DIMERIC (AUTHOR) 21601576
Malate synthase G R338K YES A 2.89075 NA NA NA 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 NA Not in interface P37330 ESCHERICHIA COLI STR. K12 SUBSTR. LYASE X-RAY DIFFRACTION 1.95 0.194 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 0.208 MONOMERIC (AUTHOR) 12676436
ATP-dependent molecular chaperone HSP82 E88G NO A 6.09232 NA NA NA 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 NA Not in interface P02829 SACCHAROMYCES CEREVISIAE CHAPERONE X-RAY DIFFRACTION 1.85 0.181 NULL DIMERIC (AUTHOR) 21778327
ATP-dependent molecular chaperone HSP82 E88G/N92L YES A 3.26055 NA NA NA 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 0.181 NULL 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 NA NA NA 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 NA Not in interface P02829 SACCHAROMYCES CEREVISIAE CHAPERONE X-RAY DIFFRACTION 1.85 0.181 NULL DIMERIC (AUTHOR) 21778327
ATP-dependent molecular chaperone HSP82 K44R/K98N YES A 3.83183 NA NA NA 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 0.181 NULL DIMERIC (AUTHOR) 21778327
ATP-dependent molecular chaperone HSP82 K98N YES A 3.83183 NA NA NA 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 NA Not in interface P02829 SACCHAROMYCES CEREVISIAE CHAPERONE X-RAY DIFFRACTION 1.85 0.181 NULL DIMERIC (AUTHOR) 21778327
ATP-dependent molecular chaperone HSP82 L89V NO A 6.88676 NA NA NA 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 NA Not in interface P02829 SACCHAROMYCES CEREVISIAE CHAPERONE X-RAY DIFFRACTION 1.85 0.181 NULL DIMERIC (AUTHOR) 21778327
ATP-dependent molecular chaperone HSP82 L89V/L93I YES A 3.37709 NA NA NA 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 0.181 NULL DIMERIC (AUTHOR) 21778327
ATP-dependent molecular chaperone HSP82 L89V/L93I/V136M YES A 3.37709 NA NA NA 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 0.181 NULL DIMERIC (AUTHOR) 21778327
ATP-dependent molecular chaperone HSP82 L93I YES A 3.37709 NA NA NA 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 NA Not in interface P02829 SACCHAROMYCES CEREVISIAE CHAPERONE X-RAY DIFFRACTION 1.85 0.181 NULL DIMERIC (AUTHOR) 21778327
ATP-dependent molecular chaperone HSP82 N92L YES A 3.26055 NA NA NA 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 NA Not in interface P02829 SACCHAROMYCES CEREVISIAE CHAPERONE X-RAY DIFFRACTION 1.85 0.181 NULL DIMERIC (AUTHOR) 21778327
A-TYPE ATP SYNTHASE CATALYTIC SUBUNIT A S238A YES A 4.05794 NA NA NA 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 NA 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 6.59959 NA NA NA 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 NA Not in interface P02829 SACCHAROMYCES CEREVISIAE CHAPERONE X-RAY DIFFRACTION 1.85 0.181 NULL DIMERIC (AUTHOR) 21778327
ATP Binding Protein-DX Y43F YES A 2.54814 NA NA NA 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 NA Not in interface None UNIDENTIFIED DE NOVO PROTEIN X-RAY DIFFRACTION 2.7 0.197 0.255 MONOMERIC (AUTHOR) 19522480
APS kinase domain of the PAPS synthetase 1 H34N NO A 9.37521 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 0.199 0.251 DIMERIC (AUTHOR) 18215016
Aldose reductase C298A/W219Y YES A 3.03013 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 0.232 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 0.238 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 0.238 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 0.238 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 0.238 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 0.238 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 0.238 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 0.238 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 NA NA NA 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 NA 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 NA NA NA 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 NA NA NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NULL NULL MONOMERIC (AUTHOR) 2069949
ArtJ E163Q NO A 14.9619 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA Not in interface D0VWX8 GEOBACILLUS STEAROTHERMOPHILUS TRANSPORT PROTEIN X-RAY DIFFRACTION 1.79 0.192 0.237 MONOMERIC (AUTHOR) 18022195
Protease S80V YES A 3.85694 NA NA NA 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 NA Not in interface P03369 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 2.0 0.176 0.232 DIMERIC (AUTHOR) 16809296
Protease T80N YES A 3.85694 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 0.197 DIMERIC (AUTHOR) 16809296
Protease T80S YES A 3.85694 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 0.176 0.232 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 NA NA NA 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 NA 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 NA NA NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA Not in interface None 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 NA NA NA 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 0.219 MONOMERIC (AUTHOR) 9398308
CARBONIC ANHYDRASE II H119N/N94H YES A 3.34796 NA NA NA 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 0.219 MONOMERIC (AUTHOR) 9398308
CARBONIC ANHYDRASE II H119Q/N94H YES A 3.34796 NA NA NA 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 0.219 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 0.219 MONOMERIC (AUTHOR) 9398308
CARBONIC ANHYDRASE II N94C YES A 3.34796 NA NA NA 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 NA Not in interface P00918 HOMO SAPIENS LYASE X-RAY DIFFRACTION 1.9 0.177 0.219 MONOMERIC (AUTHOR) 9398308
CARBONIC ANHYDRASE II N94D YES A 3.34796 NA NA NA 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 NA Not in interface P00918 HOMO SAPIENS LYASE X-RAY DIFFRACTION 1.9 0.177 0.219 MONOMERIC (AUTHOR) 9398308
CARBONIC ANHYDRASE II N94E YES A 3.34796 NA NA NA 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 NA Not in interface P00918 HOMO SAPIENS LYASE X-RAY DIFFRACTION 1.9 0.177 0.219 MONOMERIC (AUTHOR) 9398308
CARBONIC ANHYDRASE II N94Q YES A 3.34796 NA NA NA 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 NA Not in interface P00918 HOMO SAPIENS LYASE X-RAY DIFFRACTION 1.9 0.177 0.219 MONOMERIC (AUTHOR) 9398308
Mast/stem cell growth factor receptor D816H NO A 10.3948 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA 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 3.32437 NA NA NA 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 NA NA NA 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 5.07973 NA NA NA 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 NA 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 0.241 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 0.241 DIMERIC (AUTHOR) 16837465
trypsin P190A YES A 3.08956 NA NA NA 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 NA Not in interface P00775 STREPTOMYCES GRISEUS HYDROLASE X-RAY DIFFRACTION 1.93 0.167 0.212 MONOMERIC (AUTHOR) 12885239
trypsin P190S YES A 3.08956 NA NA NA 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 NA Not in interface P00775 STREPTOMYCES GRISEUS HYDROLASE X-RAY DIFFRACTION 1.93 0.167 0.212 MONOMERIC (AUTHOR) 12885239
trypsin P190V YES A 3.08956 NA NA NA 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 NA Not in interface P00775 STREPTOMYCES GRISEUS HYDROLASE X-RAY DIFFRACTION 1.93 0.167 0.212 MONOMERIC (AUTHOR) 12885239
trypsin T190P YES A 3.08956 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 0.167 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 3.244 NA NA NA 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 NA Not in interface Q5H5J0 XANTHOMONAS ORYZAE PV. ORYZAE HYDROLASE X-RAY DIFFRACTION 2.1 0.188 0.232 MONOMERIC (AUTHOR) 19525415
Esterase LipA G231A YES A 3.00323 NA NA NA 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 NA Not in interface Q5H5J0 XANTHOMONAS ORYZAE PV. ORYZAE HYDROLASE X-RAY DIFFRACTION 2.1 0.188 0.232 MONOMERIC (AUTHOR) 19525415
Esterase LipA G231F YES A 3.00323 NA NA NA 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 NA Not in interface Q5H5J0 XANTHOMONAS ORYZAE PV. ORYZAE HYDROLASE X-RAY DIFFRACTION 2.1 0.188 0.232 MONOMERIC (AUTHOR) 19525415
Esterase LipA G231I YES A 3.00323 NA NA NA 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 NA Not in interface Q5H5J0 XANTHOMONAS ORYZAE PV. ORYZAE HYDROLASE X-RAY DIFFRACTION 2.1 0.188 0.232 MONOMERIC (AUTHOR) 19525415
Esterase LipA N228W YES A 3.14987 NA NA NA 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 NA Not in interface Q5H5J0 XANTHOMONAS ORYZAE PV. ORYZAE HYDROLASE X-RAY DIFFRACTION 2.1 0.188 0.232 MONOMERIC (AUTHOR) 19525415
Esterase LipA S176A YES A 3.79193 NA NA NA 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 NA Not in interface Q5H5J0 XANTHOMONAS ORYZAE PV. ORYZAE HYDROLASE X-RAY DIFFRACTION 2.1 0.188 0.232 MONOMERIC (AUTHOR) 19525415
PROTEIN (STREPTAVIDIN) D128A YES A 2.72128 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA NA NA 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 3.31343 NA NA NA 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 3.31343 NA NA NA 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 3.40338 NA NA NA 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 NA 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 2.84723 NA NA NA 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 NA 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 2.84723 NA NA NA 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 NA 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 2.84723 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA 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 3.79847 NA NA NA 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 NA 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 3.79847 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA 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 6.56484 NA NA NA 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 8.74022 NA NA NA 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 NA Not in interface P21836 MUS MUSCULUS HYDROLASE X-RAY DIFFRACTION 2.2 0.182 0.219 DIMERIC (AUTHOR) 16837465
Acetylcholinesterase S203A YES A 3.77777 NA NA NA 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 NA Not in interface P21836 MUS MUSCULUS HYDROLASE X-RAY DIFFRACTION 2.25 0.175 0.199 DIMERIC (AUTHOR) 16837465
Cholesterol 24-hydroxylase T306A YES A 4.07345 NA NA NA 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 NA 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 4.71343 NA NA NA 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 NA 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 D288A YES A 2.87246 NA NA NA 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 NA Not in interface P11181 BOS TAURUS TRANSFERASE X-RAY DIFFRACTION 2.59 0.17 0.229 24-MERIC (AUTHOR) 17124494
Holo-[acyl-carrier-protein] synthase (ACPS) E57A YES A 2.81233 NA NA NA 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 NA 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 NA NA NA 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 NA 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 K252N NO A 11.5765 NA NA NA 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 NA Not in interface P11181 BOS TAURUS TRANSFERASE X-RAY DIFFRACTION 2.59 0.17 0.229 24-MERIC (AUTHOR) 17124494
Lipoamide acyltransferase component of branched-chain alpha-keto acid dehydrogenase complex L293A YES A 3.93106 NA NA NA 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 NA Not in interface P11181 BOS TAURUS TRANSFERASE X-RAY DIFFRACTION 2.59 0.17 0.229 24-MERIC (AUTHOR) 17124494
Holo-[acyl-carrier-protein] synthase (ACPS) R15A NO A 7.76586 NA NA NA 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 NA 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 NA NA NA 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 NA Not in interface P11181 BOS TAURUS TRANSFERASE X-RAY DIFFRACTION 2.59 0.17 0.229 24-MERIC (AUTHOR) 17124494
Lipoamide acyltransferase component of branched-chain alpha-keto acid dehydrogenase complex R240C NO A 14.9939 NA NA NA 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 NA Not in interface P11181 BOS TAURUS TRANSFERASE X-RAY DIFFRACTION 2.59 0.17 0.229 24-MERIC (AUTHOR) 17124494
DesT F166A YES A 3.76006 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA Not in interface Q9HUS3 PSEUDOMONAS AERUGINOSA TRANSCRIPTION X-RAY DIFFRACTION 2.3 0.223 0.276 DIMERIC (AUTHOR) 20639888
DesT L169A NO A 8.12817 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 36.072 NA NA NA 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 NA 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 NA NA NA 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 NA 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 36.072 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 NA NA NA 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 NA 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 NA NA NA 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 NA NA NA 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 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/S108T YES A 3.14644 NA NA NA 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 NA NA NA 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 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/S108T YES A 3.14644 NA NA NA 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 NA NA NA 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 NA NA NA 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 NA NA NA 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 NA NA NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA 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 4.53933 NA NA NA 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 NA Not in interface P19491 RATTUS NORVEGICUS MEMBRANE PROTEIN X-RAY DIFFRACTION 1.8 0.176 0.199 DIMERIC (AUTHOR) 15591246
CGL3 lectin R81A YES A 2.66733 NA NA NA 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 NA 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 NA NA NA 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 NA Not in interface Q02834 MICROMONOSPORA VIRIDIFACIENS HYDROLASE X-RAY DIFFRACTION 2.1 0.175 0.238 MONOMERIC (AUTHOR) 16206228
SIALIDASE F370E YES A 3.27128 NA NA NA 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 NA Not in interface Q02834 MICROMONOSPORA VIRIDIFACIENS HYDROLASE X-RAY DIFFRACTION 2.1 0.175 0.238 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 0.238 MONOMERIC (AUTHOR) 16206228
THYMIDYLATE SYNTHASE N229A YES A 3.07393 NA NA NA 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 Competition NR 7.4 159640 444.4444 1NJE None NA Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 2.3 0.213 NULL DIMERIC (AUTHOR) 8369294
THYMIDYLATE SYNTHASE N229C YES A 3.07393 NA NA NA 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 Competition NR 7.4 159510 326.5306 1NJE 1NJA NA Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 2.3 0.213 NULL DIMERIC (AUTHOR) 8369294
THYMIDYLATE SYNTHASE N229C YES A 3.07393 NA NA NA 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 NA Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 2.3 0.213 NULL DIMERIC (AUTHOR) 8369294
THYMIDYLATE SYNTHASE N229D YES A 3.07393 NA NA NA 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 Competition NR 7.4 157200 57.1429 1NJE 1NJC NA Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 2.3 0.213 NULL DIMERIC (AUTHOR) 8369294
THYMIDYLATE SYNTHASE N229D YES A 3.07393 NA NA NA 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 NA Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 2.3 0.213 NULL DIMERIC (AUTHOR) 8369294
THYMIDYLATE SYNTHASE N229E YES A 3.07393 NA NA NA 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 Competition NR 7.4 140000 8 1NJE None NA Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 2.3 0.213 NULL DIMERIC (AUTHOR) 8369294
THYMIDYLATE SYNTHASE N229E YES A 3.07393 NA NA NA 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 NA Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 2.3 0.213 NULL DIMERIC (AUTHOR) 8369294
THYMIDYLATE SYNTHASE N229G YES A 3.07393 NA NA NA 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 Competition NR 7.4 159450 290.9091 1NJE None NA Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 2.3 0.213 NULL DIMERIC (AUTHOR) 8369294
THYMIDYLATE SYNTHASE N229G YES A 3.07393 NA NA NA 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 NA Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 2.3 0.213 NULL DIMERIC (AUTHOR) 8369294
THYMIDYLATE SYNTHASE N229I YES A 3.07393 NA NA NA 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 NA Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 2.3 0.213 NULL DIMERIC (AUTHOR) 8369294
THYMIDYLATE SYNTHASE N229L YES A 3.07393 NA NA NA 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 NA Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 2.3 0.213 NULL DIMERIC (AUTHOR) 8369294
THYMIDYLATE SYNTHASE N229M YES A 3.07393 NA NA NA 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 NA Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 2.3 0.213 NULL DIMERIC (AUTHOR) 8369294
THYMIDYLATE SYNTHASE N229Q YES A 3.07393 NA NA NA 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 Competition NR 7.4 -110000 -1.6875 1NJE None NA Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 2.3 0.213 NULL DIMERIC (AUTHOR) 8369294
THYMIDYLATE SYNTHASE N229Q YES A 3.07393 NA NA NA 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 NA Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 2.3 0.213 NULL DIMERIC (AUTHOR) 8369294
THYMIDYLATE SYNTHASE N229S YES A 3.07393 NA NA NA 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 Competition NR 7.4 159600 400 1NJE None NA Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 2.3 0.213 NULL DIMERIC (AUTHOR) 8369294
THYMIDYLATE SYNTHASE N229T YES A 3.07393 NA NA NA 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 Competition NR 7.4 159290 225.3521 1NJE None NA Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 2.3 0.213 NULL DIMERIC (AUTHOR) 8369294
THYMIDYLATE SYNTHASE N229T YES A 3.07393 NA NA NA 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 NA Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 2.3 0.213 NULL DIMERIC (AUTHOR) 8369294
THYMIDYLATE SYNTHASE N229V YES A 3.07393 NA NA NA 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 Competition NR 7.4 155000 32 1NJE None NA Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 2.3 0.213 NULL DIMERIC (AUTHOR) 8369294
THYMIDYLATE SYNTHASE N229V YES A 3.07393 NA NA NA 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 NA Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 2.3 0.213 NULL DIMERIC (AUTHOR) 8369294
THYMIDYLATE SYNTHASE N229W YES A 3.07393 NA NA NA 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 NA Not in interface P00469 LACTOBACILLUS CASEI TRANSFERASE X-RAY DIFFRACTION 2.3 0.213 NULL DIMERIC (AUTHOR) 8369294
GLUTAMATE RACEMASE D7S NO A 5.06203 NA NA NA 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 NA Not in interface P56868 AQUIFEX PYROPHILUS ISOMERASE X-RAY DIFFRACTION 2.3 0.221 0.286 DIMERIC (AUTHOR) 10331867
GLUTAMATE RACEMASE E147N YES A 2.54297 NA NA NA 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 NA Not in interface P56868 AQUIFEX PYROPHILUS ISOMERASE X-RAY DIFFRACTION 2.3 0.221 0.286 DIMERIC (AUTHOR) 10331867
Dihydrofolate reductase N64F YES A 4.87302 NA NA NA 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 NA Not in interface P00374 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.23 0.245 0.26 MONOMERIC (AUTHOR) 19196009
Dihydrofolate reductase N64S YES A 4.87302 NA NA NA 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 NA Not in interface P00374 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 1.23 0.245 0.26 MONOMERIC (AUTHOR) 19196009
Dihydrofolate reductase Q35K YES A 3.32127 NA NA NA 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 NA 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 3.32127 NA NA NA 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 3.32127 NA NA NA 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 NA 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 3.32127 NA NA NA 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 NA NA NA 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 NA Not in interface P00437 PSEUDOMONAS PUTIDA DIOXYGENASE X-RAY DIFFRACTION 2.2 0.165 NULL 24-MERIC (AUTHOR) 16101286
PROTOCATECHUATE 3,4-DIOXYGENASE Y408H YES I 3.09955 NA NA NA 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 NA Not in interface P00437 PSEUDOMONAS PUTIDA DIOXYGENASE X-RAY DIFFRACTION 2.2 0.165 NULL 24-MERIC (AUTHOR) 16101286
Sex Hormone-Binding Globulin H136Q NO A 8.53217 NA NA NA 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 NA Not in interface P04278 HOMO SAPIENS TRANSPORT PROTEIN X-RAY DIFFRACTION 1.7 0.194 0.245 DIMERIC (AUTHOR) 12054810
Sex Hormone-Binding Globulin K134A YES A 3.54476 NA NA NA 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 NA Not in interface P04278 HOMO SAPIENS TRANSPORT PROTEIN X-RAY DIFFRACTION 1.7 0.194 0.245 DIMERIC (AUTHOR) 12054810
Sex Hormone-Binding Globulin L131G YES A 4.55716 NA NA NA 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 NA Not in interface P04278 HOMO SAPIENS TRANSPORT PROTEIN X-RAY DIFFRACTION 1.7 0.194 0.245 DIMERIC (AUTHOR) 12054810
Sex Hormone-Binding Globulin P130G NO A 7.54863 NA NA NA 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 NA Not in interface P04278 HOMO SAPIENS TRANSPORT PROTEIN X-RAY DIFFRACTION 1.7 0.194 0.245 DIMERIC (AUTHOR) 12054810
Sex Hormone-Binding Globulin P137G NO A 10.7253 NA NA NA 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 NA Not in interface P04278 HOMO SAPIENS TRANSPORT PROTEIN X-RAY DIFFRACTION 1.7 0.194 0.245 DIMERIC (AUTHOR) 12054810
Androgen Receptor W741L YES A 4.11881 NA NA NA 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 NA Not in interface P10275 HOMO SAPIENS HORMONE/GROWTH FACTOR RECEPTOR X-RAY DIFFRACTION 1.9 0.214 0.241 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 0.206 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 0.206 0.243 MONOMERIC (AUTHOR) 15313618
nNOS (Nitric-oxide synthase, brain) D597N YES A 4.63553 NA NA NA 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 NA 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 NA NA NA 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 NA NA NA 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 NA 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 4.24724 NA NA NA 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 4.48628 NA NA NA 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 NA 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 4.48628 NA NA NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA NA NA 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 NA Not in interface P03366 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 2.0 0.227 0.238 DIMERIC (AUTHOR) 18092815
HIV-1 Subtype B Protease D30N/L90M YES A 4.06033 NA NA NA 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 0.227 0.238 DIMERIC (AUTHOR) 18092815
HIV-1 Subtype B Protease D30N/N88D YES A 4.06033 NA NA NA 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 0.227 0.238 DIMERIC (AUTHOR) 18092815
HIV-1 Subtype B Protease D30N/N88D/L90M YES A 4.06033 NA NA NA 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 0.227 0.238 DIMERIC (AUTHOR) 18092815
HIV-1 Subtype B Protease L90M NO A 9.20285 NA NA NA 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 NA Not in interface P03366 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 2.0 0.227 0.238 DIMERIC (AUTHOR) 18092815
HIV-1 Subtype B Protease N88D NO A 8.14971 NA NA NA 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 NA Not in interface P03366 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 2.0 0.227 0.238 DIMERIC (AUTHOR) 18092815
HIV-1 Subtype B Protease N88D/L90M NO A 8.14971 NA NA NA 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 0.227 0.238 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 6.75056 NA NA NA 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 0.216 0.22 DIMERIC (AUTHOR) 15819891
STEROID DELTA-ISOMERASE L125F/V127F NO A 6.75056 NA NA NA 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 0.216 0.22 DIMERIC (AUTHOR) 15819891
STEROID DELTA-ISOMERASE W92A NO A 7.27006 NA NA NA 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 NA Not in interface P07445 PSEUDOMONAS PUTIDA ISOMERASE X-RAY DIFFRACTION 1.1 0.216 0.22 DIMERIC (AUTHOR) 15819891
STEROID DELTA-ISOMERASE W92A/L125A/V127A NO A 6.75056 NA NA NA 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 0.216 0.22 DIMERIC (AUTHOR) 15819891
STEROID DELTA-ISOMERASE A39G NO A 7.1137 NA NA NA 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 NA 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 NA NA NA 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 0.216 0.275 TETRAMERIC (SOFTWARE) 11278577
Estradiol receptor E339A/E419A/K531A NO A 7.52441 NA NA NA 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 0.216 0.275 TETRAMERIC (SOFTWARE) 11278577
Phenylethanolamine N-methyltransferase K57A YES A 3.64128 NA NA NA 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 NA 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 NA NA NA 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 NA Not in interface P00636 SUS SCROFA HYDROLASE X-RAY DIFFRACTION 2.27 0.168 0.227 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 NULL NULL MONOMERIC (AUTHOR) 2069949
Aldose reductase C303D NO A 7.8458 NA NA NA 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 NA Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 0.92 0.104 0.129 MONOMERIC (AUTHOR) 18495158
Aldose reductase F121P NO A 6.32172 NA NA NA 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 NA Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 0.92 0.104 0.129 MONOMERIC (AUTHOR) 18495158
Aldose reductase L300A YES A 2.94989 NA NA NA 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 NA Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 0.92 0.104 0.129 MONOMERIC (AUTHOR) 18495158
Aldose reductase L300P YES A 2.94989 NA NA NA 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 NA Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 0.92 0.104 0.129 MONOMERIC (AUTHOR) 18495158
Aldose reductase L301M YES A 4.66095 NA NA NA 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 NA Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 0.92 0.104 0.129 MONOMERIC (AUTHOR) 18495158
Aldose reductase S302R/C303D NO A 6.14627 NA NA NA 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 0.104 0.129 MONOMERIC (AUTHOR) 18495158
Aldose reductase T113Y NO A 8.39019 NA NA NA 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 NA Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 0.92 0.104 0.129 MONOMERIC (AUTHOR) 18495158
Aldose reductase V47I YES A 3.2124 NA NA NA 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 NA Not in interface P15121 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 0.92 0.104 0.129 MONOMERIC (AUTHOR) 18495158
Cholesterol 24-hydroxylase T306A YES A 2.8375 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA 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 4.00757 NA NA NA 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 0.181 0.224 MONOMERIC (AUTHOR) 17904516
FLAVODOXIN E57K YES A 4.00757 NA NA NA 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 NA Not in interface P0A3E0 ANABAENA SP. ELECTRON TRANSPORT X-RAY DIFFRACTION 1.88 0.181 0.224 MONOMERIC (AUTHOR) 17904516
FLAVODOXIN E57R YES A 4.00757 NA NA NA 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 NA Not in interface P0A3E0 ANABAENA SP. ELECTRON TRANSPORT X-RAY DIFFRACTION 1.88 0.181 0.224 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 NULL MONOMERIC (AUTHOR) 9622492
FLAVODOXIN G61L YES A 3.11792 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 0.194 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 NULL MONOMERIC (AUTHOR) 9622492
FLAVODOXIN G61V YES A 3.03909 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 NULL MONOMERIC (AUTHOR) 9622492
FLAVODOXIN I59A/I92A/E57W YES A 3.23267 NA NA NA 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 0.181 0.224 MONOMERIC (AUTHOR) 17904516
FLAVODOXIN I59E/I92E/E57W YES A 3.23267 NA NA NA 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 0.181 0.224 MONOMERIC (AUTHOR) 17904516
FMN-binding protein L122E YES A 3.71434 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 0.181 0.224 MONOMERIC (AUTHOR) 17904516
Pyridoxine-5'-phosphate oxidase W229Q YES A 3.59162 NA NA NA 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 NA 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 NA NA NA 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 NA Not in interface P0A3E0 NOSTOC SP. ELECTRON TRANSPORT X-RAY DIFFRACTION 2.0 0.185 NULL MONOMERIC (AUTHOR) 12682068
FLAVODOXIN W57E YES A 4.00757 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 0.181 0.224 MONOMERIC (AUTHOR) 17904516
FLAVODOXIN W57F YES A 3.04033 NA NA NA 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 NA Not in interface P0A3E0 NOSTOC SP. ELECTRON TRANSPORT X-RAY DIFFRACTION 2.0 0.185 NULL MONOMERIC (AUTHOR) 12682068
FLAVODOXIN W57L YES A 3.04033 NA NA NA 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 NA Not in interface P0A3E0 NOSTOC SP. ELECTRON TRANSPORT X-RAY DIFFRACTION 2.0 0.185 NULL MONOMERIC (AUTHOR) 12682068
FLAVODOXIN W57Y YES A 3.04033 NA NA NA 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 NA Not in interface P0A3E0 NOSTOC SP. ELECTRON TRANSPORT X-RAY DIFFRACTION 2.0 0.185 NULL MONOMERIC (AUTHOR) 12682068
FLAVODOXIN Y94A YES A 3.35454 NA NA NA 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 NA Not in interface P0A3E0 NOSTOC SP. ELECTRON TRANSPORT X-RAY DIFFRACTION 2.0 0.185 NULL MONOMERIC (AUTHOR) 12682068
FLAVODOXIN Y94F YES A 3.35454 NA NA NA 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 NA Not in interface P0A3E0 NOSTOC SP. ELECTRON TRANSPORT X-RAY DIFFRACTION 2.0 0.185 NULL MONOMERIC (AUTHOR) 12682068
FLAVODOXIN Y94W YES A 3.35454 NA NA NA 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 NA Not in interface P0A3E0 NOSTOC SP. ELECTRON TRANSPORT X-RAY DIFFRACTION 2.0 0.185 NULL MONOMERIC (AUTHOR) 12682068
FLAVODOXIN A95N YES A 2.86327 NA NA NA 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 NA 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 0.227 0.297 MONOMERIC (AUTHOR) 12206666
FLAVODOXIN A95N YES A 3.02945 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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) 18480754
Neuraminidase S294N/Y252H YES A 3.92299 NA NA NA 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) 18480754
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 0.178 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 0.238 DIMERIC (AUTHOR) 18692068
Main hemagglutinin component F179I YES B 3.8111 NA NA NA 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 NA Not in interface P46084 CLOSTRIDIUM BOTULINUM TOXIN X-RAY DIFFRACTION 1.78 0.164 0.201 MONOMERIC (AUTHOR) 21640703
Main hemagglutinin component N278A/Q279A YES B 2.88316 NA NA NA 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 0.164 0.201 MONOMERIC (AUTHOR) 21640703
Main hemagglutinin component W176A YES B 3.44758 NA NA NA 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 NA Not in interface P46084 CLOSTRIDIUM BOTULINUM TOXIN X-RAY DIFFRACTION 1.78 0.164 0.201 MONOMERIC (AUTHOR) 21640703
Main hemagglutinin component W176A/D271F YES B 3.34106 NA NA NA 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 0.164 0.201 MONOMERIC (AUTHOR) 21640703
Anti-tumor lectin E66A YES A 4.21354 NA NA NA 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 NA Not in interface Q6WY08 AGROCYBE AEGERITA HYDROLASE X-RAY DIFFRACTION 1.95 0.186 0.219 DIMERIC (AUTHOR) 20530247
Anti-tumor lectin R85A YES A 3.57482 NA NA NA 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 NA Not in interface Q6WY08 AGROCYBE AEGERITA HYDROLASE X-RAY DIFFRACTION 1.95 0.186 0.219 DIMERIC (AUTHOR) 20530247
L-ARABINOSE-BINDING PROTEIN M108L YES A 3.58553 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 NULL NULL MONOMERIC (AUTHOR) 2069949
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase D13A NO A 13.9336 NA NA NA 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 NA Not in interface Q8NNK8 CORYNEBACTERIUM GLUTAMICUM TRANSFERASE X-RAY DIFFRACTION 2.0 0.203 0.232 MONOMERIC (AUTHOR) 20843801
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase D13N NO A 13.9336 NA NA NA 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 NA Not in interface Q8NNK8 CORYNEBACTERIUM GLUTAMICUM TRANSFERASE X-RAY DIFFRACTION 2.0 0.203 0.232 MONOMERIC (AUTHOR) 20843801
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase E290D YES A 3.63839 NA NA NA 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 NA Not in interface Q8NNK8 CORYNEBACTERIUM GLUTAMICUM TRANSFERASE X-RAY DIFFRACTION 2.0 0.203 0.232 MONOMERIC (AUTHOR) 20843801
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase E290Q YES A 3.63839 NA NA NA 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 NA Not in interface Q8NNK8 CORYNEBACTERIUM GLUTAMICUM TRANSFERASE X-RAY DIFFRACTION 2.0 0.203 0.232 MONOMERIC (AUTHOR) 20843801
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase G123P NO A 14.5496 NA NA NA 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 NA Not in interface Q8NNK8 CORYNEBACTERIUM GLUTAMICUM TRANSFERASE X-RAY DIFFRACTION 2.0 0.203 0.232 MONOMERIC (AUTHOR) 20843801
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase G20W NO A 6.85874 NA NA NA 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 NA Not in interface Q8NNK8 CORYNEBACTERIUM GLUTAMICUM TRANSFERASE X-RAY DIFFRACTION 2.0 0.203 0.232 MONOMERIC (AUTHOR) 20843801
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase G291S NO A 6.52702 NA NA NA 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 NA Not in interface Q8NNK8 CORYNEBACTERIUM GLUTAMICUM TRANSFERASE X-RAY DIFFRACTION 2.0 0.203 0.232 MONOMERIC (AUTHOR) 20843801
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase H118S NO A 9.46574 NA NA NA 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 NA Not in interface Q8NNK8 CORYNEBACTERIUM GLUTAMICUM TRANSFERASE X-RAY DIFFRACTION 2.0 0.203 0.232 MONOMERIC (AUTHOR) 20843801
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase I21A NO A 8.73057 NA NA NA 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 NA Not in interface Q8NNK8 CORYNEBACTERIUM GLUTAMICUM TRANSFERASE X-RAY DIFFRACTION 2.0 0.203 0.232 MONOMERIC (AUTHOR) 20843801
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase I21S NO A 8.73057 NA NA NA 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 NA Not in interface Q8NNK8 CORYNEBACTERIUM GLUTAMICUM TRANSFERASE X-RAY DIFFRACTION 2.0 0.203 0.232 MONOMERIC (AUTHOR) 20843801
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase K211Q YES A 2.7737 NA NA NA 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 NA Not in interface Q8NNK8 CORYNEBACTERIUM GLUTAMICUM TRANSFERASE X-RAY DIFFRACTION 2.0 0.203 0.232 MONOMERIC (AUTHOR) 20843801
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase N12A NO A 17.2618 NA NA NA 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 NA Not in interface Q8NNK8 CORYNEBACTERIUM GLUTAMICUM TRANSFERASE X-RAY DIFFRACTION 2.0 0.203 0.232 MONOMERIC (AUTHOR) 20843801
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase Q22A NO A 11.1755 NA NA NA 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 NA Not in interface Q8NNK8 CORYNEBACTERIUM GLUTAMICUM TRANSFERASE X-RAY DIFFRACTION 2.0 0.203 0.232 MONOMERIC (AUTHOR) 20843801
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase R206S YES A 3.24993 NA NA NA 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 NA Not in interface Q8NNK8 CORYNEBACTERIUM GLUTAMICUM TRANSFERASE X-RAY DIFFRACTION 2.0 0.203 0.232 MONOMERIC (AUTHOR) 20843801
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase R210S YES A 3.33615 NA NA NA 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 NA Not in interface Q8NNK8 CORYNEBACTERIUM GLUTAMICUM TRANSFERASE X-RAY DIFFRACTION 2.0 0.203 0.232 MONOMERIC (AUTHOR) 20843801
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase S205G YES A 3.87475 NA NA NA 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 NA Not in interface Q8NNK8 CORYNEBACTERIUM GLUTAMICUM TRANSFERASE X-RAY DIFFRACTION 2.0 0.203 0.232 MONOMERIC (AUTHOR) 20843801
ATP-dependent molecular chaperone HSP82 E88G YES A 3.9747 NA NA NA 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 NA Not in interface P02829 SACCHAROMYCES CEREVISIAE CHAPERONE X-RAY DIFFRACTION 2.5 0.206 NULL DIMERIC (AUTHOR) 21778327
ATP-dependent molecular chaperone HSP82 E88G/N92L YES A 3.2385 NA NA NA 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 0.206 NULL DIMERIC (AUTHOR) 21778327
ATP-dependent molecular chaperone HSP82 K44R YES A 2.75359 NA NA NA 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 NA Not in interface P02829 SACCHAROMYCES CEREVISIAE CHAPERONE X-RAY DIFFRACTION 2.5 0.206 NULL DIMERIC (AUTHOR) 21778327
ATP-dependent molecular chaperone HSP82 K44R/K98N YES A 2.75359 NA NA NA 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 0.206 NULL DIMERIC (AUTHOR) 21778327
ATP-dependent molecular chaperone HSP82 K98N YES A 3.04197 NA NA NA 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 NA Not in interface P02829 SACCHAROMYCES CEREVISIAE CHAPERONE X-RAY DIFFRACTION 2.5 0.206 NULL DIMERIC (AUTHOR) 21778327
ATP-dependent molecular chaperone HSP82 L89V NO A 5.88401 NA NA NA 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 NA Not in interface P02829 SACCHAROMYCES CEREVISIAE CHAPERONE X-RAY DIFFRACTION 2.5 0.206 NULL DIMERIC (AUTHOR) 21778327
ATP-dependent molecular chaperone HSP82 L89V/L93I YES A 3.67739 NA NA NA 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 0.206 NULL DIMERIC (AUTHOR) 21778327
ATP-dependent molecular chaperone HSP82 L89V/L93I/V136M YES A 3.67739 NA NA NA 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 0.206 NULL DIMERIC (AUTHOR) 21778327
ATP-dependent molecular chaperone HSP82 L93I YES A 3.67739 NA NA NA 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 NA Not in interface P02829 SACCHAROMYCES CEREVISIAE CHAPERONE X-RAY DIFFRACTION 2.5 0.206 NULL DIMERIC (AUTHOR) 21778327
ATP-dependent molecular chaperone HSP82 N92L YES A 3.2385 NA NA NA 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 NA Not in interface P02829 SACCHAROMYCES CEREVISIAE CHAPERONE X-RAY DIFFRACTION 2.5 0.206 NULL DIMERIC (AUTHOR) 21778327
ATP-dependent molecular chaperone HSP82 V136M YES A 4.25256 NA NA NA 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 NA Not in interface P02829 SACCHAROMYCES CEREVISIAE CHAPERONE X-RAY DIFFRACTION 2.5 0.206 NULL DIMERIC (AUTHOR) 21778327
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase D13A NO A 13.4009 NA NA NA 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 NA Not in interface Q8NNK8 CORYNEBACTERIUM GLUTAMICUM TRANSFERASE X-RAY DIFFRACTION 2.4 0.19 0.236 MONOMERIC (AUTHOR) 20843801
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase D13N NO A 13.4009 NA NA NA 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 NA Not in interface Q8NNK8 CORYNEBACTERIUM GLUTAMICUM TRANSFERASE X-RAY DIFFRACTION 2.4 0.19 0.236 MONOMERIC (AUTHOR) 20843801
Putative GDP-fucose protein o-fucosyltransferase 1 D242A NO A 5.40122 NA NA NA 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 NA Not in interface Q18014 CAENORHABDITIS ELEGANS TRANSFERASE X-RAY DIFFRACTION 1.54 0.20507 0.23725 DIMERIC (SOFTWARE) 21966509
Putative GDP-fucose protein o-fucosyltransferase 1 D244A NO A 8.48463 NA NA NA 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 NA Not in interface Q18014 CAENORHABDITIS ELEGANS TRANSFERASE X-RAY DIFFRACTION 1.54 0.20507 0.23725 DIMERIC (SOFTWARE) 21966509
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase E290D YES A 4.1628 NA NA NA 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 NA Not in interface Q8NNK8 CORYNEBACTERIUM GLUTAMICUM TRANSFERASE X-RAY DIFFRACTION 2.4 0.19 0.236 MONOMERIC (AUTHOR) 20843801
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase E290Q YES A 4.1628 NA NA NA 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 NA Not in interface Q8NNK8 CORYNEBACTERIUM GLUTAMICUM TRANSFERASE X-RAY DIFFRACTION 2.4 0.19 0.236 MONOMERIC (AUTHOR) 20843801
Putative GDP-fucose protein o-fucosyltransferase 1 F199A NO A 6.0462 NA NA NA 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 NA Not in interface Q18014 CAENORHABDITIS ELEGANS TRANSFERASE X-RAY DIFFRACTION 1.54 0.20507 0.23725 DIMERIC (SOFTWARE) 21966509
Putative GDP-fucose protein o-fucosyltransferase 1 F261A YES A 4.89558 NA NA NA 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 NA Not in interface Q18014 CAENORHABDITIS ELEGANS TRANSFERASE X-RAY DIFFRACTION 1.54 0.20507 0.23725 DIMERIC (SOFTWARE) 21966509
Putative GDP-fucose protein o-fucosyltransferase 1 F357A YES A 3.34021 NA NA NA 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 NA Not in interface Q18014 CAENORHABDITIS ELEGANS TRANSFERASE X-RAY DIFFRACTION 1.54 0.20507 0.23725 DIMERIC (SOFTWARE) 21966509
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase G123P NO A 14.1827 NA NA NA 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 NA Not in interface Q8NNK8 CORYNEBACTERIUM GLUTAMICUM TRANSFERASE X-RAY DIFFRACTION 2.4 0.19 0.236 MONOMERIC (AUTHOR) 20843801
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase G20W NO A 6.55455 NA NA NA 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 NA Not in interface Q8NNK8 CORYNEBACTERIUM GLUTAMICUM TRANSFERASE X-RAY DIFFRACTION 2.4 0.19 0.236 MONOMERIC (AUTHOR) 20843801
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase G291S NO A 6.80238 NA NA NA 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 NA Not in interface Q8NNK8 CORYNEBACTERIUM GLUTAMICUM TRANSFERASE X-RAY DIFFRACTION 2.4 0.19 0.236 MONOMERIC (AUTHOR) 20843801
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase H118S NO A 8.81831 NA NA NA 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 NA Not in interface Q8NNK8 CORYNEBACTERIUM GLUTAMICUM TRANSFERASE X-RAY DIFFRACTION 2.4 0.19 0.236 MONOMERIC (AUTHOR) 20843801
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase I21A NO A 8.337 NA NA NA 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 NA Not in interface Q8NNK8 CORYNEBACTERIUM GLUTAMICUM TRANSFERASE X-RAY DIFFRACTION 2.4 0.19 0.236 MONOMERIC (AUTHOR) 20843801
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase I21S NO A 8.337 NA NA NA 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 NA Not in interface Q8NNK8 CORYNEBACTERIUM GLUTAMICUM TRANSFERASE X-RAY DIFFRACTION 2.4 0.19 0.236 MONOMERIC (AUTHOR) 20843801
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase K211Q YES A 2.90923 NA NA NA 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 NA Not in interface Q8NNK8 CORYNEBACTERIUM GLUTAMICUM TRANSFERASE X-RAY DIFFRACTION 2.4 0.19 0.236 MONOMERIC (AUTHOR) 20843801
Interferon-inducible GTPase (IIGP1) K48A NO A 52.6391 NA NA NA 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 NA Not in interface Q9QZ85 MUS MUSCULUS SIGNALING PROTEIN X-RAY DIFFRACTION 2.0 0.208 0.241 MONOMERIC (AUTHOR) 15350217
Interferon-inducible GTPase (IIGP1) K48E NO A 52.6391 NA NA NA 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 NA Not in interface Q9QZ85 MUS MUSCULUS SIGNALING PROTEIN X-RAY DIFFRACTION 2.0 0.208 0.241 MONOMERIC (AUTHOR) 15350217
Interferon-inducible GTPase (IIGP1) L44R NO A 47.6552 NA NA NA 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 NA Not in interface Q9QZ85 MUS MUSCULUS SIGNALING PROTEIN X-RAY DIFFRACTION 2.0 0.208 0.241 MONOMERIC (AUTHOR) 15350217
Interferon-inducible GTPase (IIGP1) L44R/S172R NO A 20.724 NA NA NA 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 0.208 0.241 MONOMERIC (AUTHOR) 15350217
Interferon-inducible GTPase (IIGP1) M173A NO A 23.1158 NA NA NA 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 NA Not in interface Q9QZ85 MUS MUSCULUS SIGNALING PROTEIN X-RAY DIFFRACTION 2.0 0.208 0.241 MONOMERIC (AUTHOR) 15350217
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase N12A NO A 16.8455 NA NA NA 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 NA Not in interface Q8NNK8 CORYNEBACTERIUM GLUTAMICUM TRANSFERASE X-RAY DIFFRACTION 2.4 0.19 0.236 MONOMERIC (AUTHOR) 20843801
Putative GDP-fucose protein o-fucosyltransferase 1 N43A YES A 3.15348 NA NA NA 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 NA Not in interface Q18014 CAENORHABDITIS ELEGANS TRANSFERASE X-RAY DIFFRACTION 1.54 0.20507 0.23725 DIMERIC (SOFTWARE) 21966509
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase Q22A NO A 10.8292 NA NA NA 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 NA Not in interface Q8NNK8 CORYNEBACTERIUM GLUTAMICUM TRANSFERASE X-RAY DIFFRACTION 2.4 0.19 0.236 MONOMERIC (AUTHOR) 20843801
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase R206S YES A 3.44704 NA NA NA 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 NA Not in interface Q8NNK8 CORYNEBACTERIUM GLUTAMICUM TRANSFERASE X-RAY DIFFRACTION 2.4 0.19 0.236 MONOMERIC (AUTHOR) 20843801
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase R210S YES A 3.64562 NA NA NA 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 NA Not in interface Q8NNK8 CORYNEBACTERIUM GLUTAMICUM TRANSFERASE X-RAY DIFFRACTION 2.4 0.19 0.236 MONOMERIC (AUTHOR) 20843801
Putative GDP-fucose protein o-fucosyltransferase 1 R240K YES A 2.82494 NA NA NA 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 NA Not in interface Q18014 CAENORHABDITIS ELEGANS TRANSFERASE X-RAY DIFFRACTION 1.54 0.20507 0.23725 DIMERIC (SOFTWARE) 21966509
Putative GDP-fucose protein o-fucosyltransferase 1 R40A YES A 3.1622 NA NA NA 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 NA Not in interface Q18014 CAENORHABDITIS ELEGANS TRANSFERASE X-RAY DIFFRACTION 1.54 0.20507 0.23725 DIMERIC (SOFTWARE) 21966509
Interferon-inducible GTPase (IIGP1) S172R NO A 20.724 NA NA NA 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 NA Not in interface Q9QZ85 MUS MUSCULUS SIGNALING PROTEIN X-RAY DIFFRACTION 2.0 0.208 0.241 MONOMERIC (AUTHOR) 15350217
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase S205G YES A 3.98283 NA NA NA 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 NA Not in interface Q8NNK8 CORYNEBACTERIUM GLUTAMICUM TRANSFERASE X-RAY DIFFRACTION 2.4 0.19 0.236 MONOMERIC (AUTHOR) 20843801
Putative GDP-fucose protein o-fucosyltransferase 1 W245A YES A 4.09966 NA NA NA 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 NA Not in interface Q18014 CAENORHABDITIS ELEGANS TRANSFERASE X-RAY DIFFRACTION 1.54 0.20507 0.23725 DIMERIC (SOFTWARE) 21966509
Cholesterol 24-hydroxylase T306A YES A 3.57811 NA NA NA 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 NA Not in interface Q9Y6A2 HOMO SAPIENS OXIDOREDUCTASE X-RAY DIFFRACTION 2.0 0.225 0.244 MONOMERIC (AUTHOR) 20667828
beta-amylase E178Y NO A 7.15261 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA GLC -cyclodextrin (CD) 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 NA Not in interface B7XC04 RHIZOPUS ORYZAE HYDROLASE X-RAY DIFFRACTION 1.8 0.222 0.236 MONOMERIC (AUTHOR) 18588504
Glucoamylase A F58A YES A 3.33435 NA NA NA GLC -cyclodextrin (CD) 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 NA Not in interface B7XC04 RHIZOPUS ORYZAE HYDROLASE X-RAY DIFFRACTION 1.8 0.222 0.236 MONOMERIC (AUTHOR) 18588504
Glucoamylase A K34A YES A 2.79215 NA NA NA GLC -cyclodextrin (CD) 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 NA Not in interface B7XC04 RHIZOPUS ORYZAE HYDROLASE X-RAY DIFFRACTION 1.8 0.222 0.236 MONOMERIC (AUTHOR) 18588504
Glucoamylase A N101A NO A 23.4001 NA NA NA GLC -cyclodextrin (CD) 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 NA Not in interface B7XC04 RHIZOPUS ORYZAE HYDROLASE X-RAY DIFFRACTION 1.8 0.222 0.236 MONOMERIC (AUTHOR) 18588504
Glucoamylase A N29A YES A 2.81381 NA NA NA GLC -cyclodextrin (CD) 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 NA Not in interface B7XC04 RHIZOPUS ORYZAE HYDROLASE X-RAY DIFFRACTION 1.8 0.222 0.236 MONOMERIC (AUTHOR) 18588504
Glucoamylase A N50A NO A 19.6567 NA NA NA GLC -cyclodextrin (CD) 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 NA Not in interface B7XC04 RHIZOPUS ORYZAE HYDROLASE X-RAY DIFFRACTION 1.8 0.222 0.236 MONOMERIC (AUTHOR) 18588504
Glucoamylase A N96A NO A 19.907 NA NA NA GLC -cyclodextrin (CD) 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 NA Not in interface B7XC04 RHIZOPUS ORYZAE HYDROLASE X-RAY DIFFRACTION 1.8 0.222 0.236 MONOMERIC (AUTHOR) 18588504
Glucoamylase A Y32A YES A 2.87226 NA NA NA GLC -cyclodextrin (CD) 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 NA Not in interface B7XC04 RHIZOPUS ORYZAE HYDROLASE X-RAY DIFFRACTION 1.8 0.222 0.236 MONOMERIC (AUTHOR) 18588504
Glucoamylase A Y67A NO A 7.68113 NA NA NA GLC -cyclodextrin (CD) 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 NA Not in interface B7XC04 RHIZOPUS ORYZAE HYDROLASE X-RAY DIFFRACTION 1.8 0.222 0.236 MONOMERIC (AUTHOR) 18588504
Glucoamylase A Y83A NO A 17.2762 NA NA NA GLC -cyclodextrin (CD) 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 NA Not in interface B7XC04 RHIZOPUS ORYZAE HYDROLASE X-RAY DIFFRACTION 1.8 0.222 0.236 MONOMERIC (AUTHOR) 18588504
Glucoamylase A Y93A NO A 12.6594 NA NA NA GLC -cyclodextrin (CD) 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 NA Not in interface B7XC04 RHIZOPUS ORYZAE HYDROLASE X-RAY DIFFRACTION 1.8 0.222 0.236 MONOMERIC (AUTHOR) 18588504
Glucoamylase A Y94A NO A 15.7861 NA NA NA GLC -cyclodextrin (CD) 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 NA Not in interface B7XC04 RHIZOPUS ORYZAE HYDROLASE X-RAY DIFFRACTION 1.8 0.222 0.236 MONOMERIC (AUTHOR) 18588504
Glucoamylase A E68A YES A 2.55512 NA NA NA 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 NA Not in interface B7XC04 RHIZOPUS ORYZAE HYDROLASE X-RAY DIFFRACTION 2.3 0.238 0.28 MONOMERIC (AUTHOR) 18588504
Glucoamylase A F58A YES A 3.55769 NA NA NA 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 NA Not in interface B7XC04 RHIZOPUS ORYZAE HYDROLASE X-RAY DIFFRACTION 2.3 0.238 0.28 MONOMERIC (AUTHOR) 18588504
Glucoamylase A K34A YES A 2.55955 NA NA NA 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 NA Not in interface B7XC04 RHIZOPUS ORYZAE HYDROLASE X-RAY DIFFRACTION 2.3 0.238 0.28 MONOMERIC (AUTHOR) 18588504
Glucoamylase A N101A NO A 23.2118 NA NA NA 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 NA Not in interface B7XC04 RHIZOPUS ORYZAE HYDROLASE X-RAY DIFFRACTION 2.3 0.238 0.28 MONOMERIC (AUTHOR) 18588504
Glucoamylase A N29A YES A 2.81149 NA NA NA 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 NA Not in interface B7XC04 RHIZOPUS ORYZAE HYDROLASE X-RAY DIFFRACTION 2.3 0.238 0.28 MONOMERIC (AUTHOR) 18588504
Glucoamylase A N50A NO A 19.3745 NA NA NA 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 NA Not in interface B7XC04 RHIZOPUS ORYZAE HYDROLASE X-RAY DIFFRACTION 2.3 0.238 0.28 MONOMERIC (AUTHOR) 18588504
Glucoamylase A N96A NO A 19.5079 NA NA NA 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 NA Not in interface B7XC04 RHIZOPUS ORYZAE HYDROLASE X-RAY DIFFRACTION 2.3 0.238 0.28 MONOMERIC (AUTHOR) 18588504
Glucoamylase A W47A NO A 22.7302 NA NA NA 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 NA Not in interface B7XC04 RHIZOPUS ORYZAE HYDROLASE X-RAY DIFFRACTION 2.3 0.238 0.28 MONOMERIC (AUTHOR) 18588504
Glucoamylase A Y32A YES A 2.66306 NA NA NA 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 NA Not in interface B7XC04 RHIZOPUS ORYZAE HYDROLASE X-RAY DIFFRACTION 2.3 0.238 0.28 MONOMERIC (AUTHOR) 18588504
Glucoamylase A Y67A NO A 7.57252 NA NA NA 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 NA Not in interface B7XC04 RHIZOPUS ORYZAE HYDROLASE X-RAY DIFFRACTION 2.3 0.238 0.28 MONOMERIC (AUTHOR) 18588504
Glucoamylase A Y83A NO A 17.3772 NA NA NA 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 NA Not in interface B7XC04 RHIZOPUS ORYZAE HYDROLASE X-RAY DIFFRACTION 2.3 0.238 0.28 MONOMERIC (AUTHOR) 18588504
Glucoamylase A Y93A NO A 12.1689 NA NA NA 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 NA Not in interface B7XC04 RHIZOPUS ORYZAE HYDROLASE X-RAY DIFFRACTION 2.3 0.238 0.28 MONOMERIC (AUTHOR) 18588504
Glucoamylase A Y94A NO A 15.6347 NA NA NA 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 NA Not in interface B7XC04 RHIZOPUS ORYZAE HYDROLASE X-RAY DIFFRACTION 2.3 0.238 0.28 MONOMERIC (AUTHOR) 18588504
Soluble acetylcholine receptor C190A/C191A NO A 7.27287 NA NA NA 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 0.169 MONOMERIC (AUTHOR) 17855366
3-phosphoshikimate 1-carboxyvinyltransferase P101S NO A 7.74414 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA Not in interface P08263 HOMO SAPIENS TRANSFERASE X-RAY DIFFRACTION 1.5 0.158 0.241 DIMERIC (AUTHOR) 15893769
GLUTATHIONE S-TRANSFERASE 28 KDA R21L NO A 9.84682 NA NA NA 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 NA Not in interface P30114 SCHISTOSOMA HAEMATOBIUM TRANSFERASE X-RAY DIFFRACTION 2.3 0.188 0.246 DIMERIC (AUTHOR) 16777141
GLUTATHIONE S-TRANSFERASE 28 KDA R21Q NO A 9.84682 NA NA NA 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 NA Not in interface P30114 SCHISTOSOMA HAEMATOBIUM TRANSFERASE X-RAY DIFFRACTION 2.3 0.188 0.246 DIMERIC (AUTHOR) 16777141
Phenylethanolamine N-methyltransferase K57A YES A 3.37093 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA Not in interface P11086 HOMO SAPIENS TRANSFERASE X-RAY DIFFRACTION 2.7 0.232 0.268 MONOMERIC (AUTHOR) 16279783
Phenylethanolamine N-methyltransferase E219A YES A 3.04777 NA NA NA 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 NA Not in interface P11086 HOMO SAPIENS TRANSFERASE X-RAY DIFFRACTION 2.7 0.232 0.268 MONOMERIC (AUTHOR) 16279783
Phenylethanolamine N-methyltransferase K57A YES A 4.13794 NA NA NA 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 NA Not in interface P11086 HOMO SAPIENS TRANSFERASE X-RAY DIFFRACTION 2.7 0.232 0.268 MONOMERIC (AUTHOR) 16279783
Phenylethanolamine N-methyltransferase V53A YES A 3.7502 NA NA NA 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 NA Not in interface P11086 HOMO SAPIENS TRANSFERASE X-RAY DIFFRACTION 2.7 0.232 0.268 MONOMERIC (AUTHOR) 16279783
RTX toxin RtxA C140A NO A 11.1612 NA NA NA 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 NA Not in interface Q9KS12 VIBRIO CHOLERAE TOXIN X-RAY DIFFRACTION 2.1 0.199 0.243 MONOMERIC (AUTHOR) 18845756
RTX toxin RtxA D178A NO A 6.91135 NA NA NA 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 NA Not in interface Q9KS12 VIBRIO CHOLERAE TOXIN X-RAY DIFFRACTION 2.1 0.199 0.243 MONOMERIC (AUTHOR) 18845756
RTX toxin RtxA D178N NO A 6.91135 NA NA NA 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 NA Not in interface Q9KS12 VIBRIO CHOLERAE TOXIN X-RAY DIFFRACTION 2.1 0.199 0.243 MONOMERIC (AUTHOR) 18845756
RTX toxin RtxA D191A NO A 12.5882 NA NA NA 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 NA Not in interface Q9KS12 VIBRIO CHOLERAE TOXIN X-RAY DIFFRACTION 2.1 0.199 0.243 MONOMERIC (AUTHOR) 18845756
RTX toxin RtxA E179A NO A 9.83263 NA NA NA 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 NA Not in interface Q9KS12 VIBRIO CHOLERAE TOXIN X-RAY DIFFRACTION 2.1 0.199 0.243 MONOMERIC (AUTHOR) 18845756
RTX toxin RtxA H134A YES A 4.01876 NA NA NA 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 NA Not in interface Q9KS12 VIBRIO CHOLERAE TOXIN X-RAY DIFFRACTION 2.1 0.199 0.243 MONOMERIC (AUTHOR) 18845756
RTX toxin RtxA R182Q YES A 3.52113 NA NA NA 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 NA Not in interface Q9KS12 VIBRIO CHOLERAE TOXIN X-RAY DIFFRACTION 2.1 0.199 0.243 MONOMERIC (AUTHOR) 18845756
RTX toxin RtxA R29Q YES A 2.91924 NA NA NA 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 NA Not in interface Q9KS12 VIBRIO CHOLERAE TOXIN X-RAY DIFFRACTION 2.1 0.199 0.243 MONOMERIC (AUTHOR) 18845756
RTX toxin RtxA W192A NO A 10.4183 NA NA NA 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 NA Not in interface Q9KS12 VIBRIO CHOLERAE TOXIN X-RAY DIFFRACTION 2.1 0.199 0.243 MONOMERIC (AUTHOR) 18845756
RTX toxin RtxA W192F NO A 10.4183 NA NA NA 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 NA Not in interface Q9KS12 VIBRIO CHOLERAE TOXIN X-RAY DIFFRACTION 2.1 0.199 0.243 MONOMERIC (AUTHOR) 18845756
Epidermal growth factor receptor G719S YES A 3.60709 NA NA NA 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 NA Not in interface P00533 HOMO SAPIENS TRANSFERASE X-RAY DIFFRACTION 3.42 0.211 0.26 MONOMERIC (AUTHOR) 22349823
Epidermal growth factor receptor G719S/T790M YES A 2.88815 NA NA NA 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 0.211 0.26 MONOMERIC (AUTHOR) 22349823
Angiotensin-converting enzyme, somatic isoform E376D NO A 6.29111 NA NA NA 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 NA Not in interface P12821 HOMO SAPIENS HYDROLASE X-RAY DIFFRACTION 2.17 0.202 0.251 MONOMERIC (AUTHOR) 18457420
Angiotensin-converting enzyme, somatic isoform F391Y YES A 3.4543 NA NA NA 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 NA Not in interface P12821 HOMO SAPIENS HYDROLASE X-RAY DIFFRACTION 2.17 0.202 0.251 MONOMERIC (AUTHOR) 18457420
Angiotensin-converting enzyme, somatic isoform V379S NO A 5.17258 NA NA NA 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 NA Not in interface P12821 HOMO SAPIENS HYDROLASE X-RAY DIFFRACTION 2.17 0.202 0.251 MONOMERIC (AUTHOR) 18457420
Angiotensin-converting enzyme, somatic isoform V380T YES A 4.99479 NA NA NA 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 NA Not in interface P12821 HOMO SAPIENS HYDROLASE X-RAY DIFFRACTION 2.17 0.202 0.251 MONOMERIC (AUTHOR) 18457420
Angiotensin-converting enzyme, somatic isoform V518T YES A 3.34706 NA NA NA 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 NA Not in interface P12821 HOMO SAPIENS HYDROLASE X-RAY DIFFRACTION 2.17 0.202 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 NA NA NA 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 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 E376D NO A 5.95503 NA NA NA 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 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 E403R NO A 7.22181 NA NA NA 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 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 F391Y YES A 3.34869 NA NA NA 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 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 S516N NO A 5.69991 NA NA NA 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 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 T282S YES A 4.10244 NA NA NA 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 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 V379S YES A 4.05374 NA NA NA 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 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 V379S/V380T YES A 4.05374 NA NA NA 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 NA NA NA 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 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 V518T YES A 3.58573 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA Not in interface Q9HPW4 HALOBACTERIUM SALINARUM FLAVOPROTEIN X-RAY DIFFRACTION 1.7 0.184 0.202 DODECAMERIC (AUTHOR) 16460756
Dodecin Q55A YES A 2.7529 NA NA NA 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 NA Not in interface Q9HPW4 HALOBACTERIUM SALINARUM FLAVOPROTEIN X-RAY DIFFRACTION 1.7 0.184 0.202 DODECAMERIC (AUTHOR) 16460756
protease I50V/V84I YES A 3.32295 NA NA NA 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 0.241 DIMERIC (AUTHOR) 18720485
protease I84V YES A 3.86802 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 0.241 DIMERIC (AUTHOR) 18720485
Dodecin E45A YES A 3.56851 NA NA NA 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 NA Not in interface Q9HPW4 HALOBACTERIUM SALINARUM FLAVOPROTEIN X-RAY DIFFRACTION 1.8 0.184 0.219 DODECAMERIC (AUTHOR) 16460756
Dodecin E45F YES A 3.56851 NA NA NA 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 NA Not in interface Q9HPW4 HALOBACTERIUM SALINARUM FLAVOPROTEIN X-RAY DIFFRACTION 1.8 0.184 0.219 DODECAMERIC (AUTHOR) 16460756
Dodecin E45H YES A 3.56851 NA NA NA 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 NA Not in interface Q9HPW4 HALOBACTERIUM SALINARUM FLAVOPROTEIN X-RAY DIFFRACTION 1.8 0.184 0.219 DODECAMERIC (AUTHOR) 16460756
Dodecin E45N YES A 3.56851 NA NA NA 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 NA Not in interface Q9HPW4 HALOBACTERIUM SALINARUM FLAVOPROTEIN X-RAY DIFFRACTION 1.8 0.184 0.219 DODECAMERIC (AUTHOR) 16460756
Dodecin E45Q YES A 3.56851 NA NA NA 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 NA Not in interface Q9HPW4 HALOBACTERIUM SALINARUM FLAVOPROTEIN X-RAY DIFFRACTION 1.8 0.184 0.219 DODECAMERIC (AUTHOR) 16460756
Dodecin Q55A YES A 2.69414 NA NA NA 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 NA Not in interface Q9HPW4 HALOBACTERIUM SALINARUM FLAVOPROTEIN X-RAY DIFFRACTION 1.8 0.184 0.219 DODECAMERIC (AUTHOR) 16460756
Phenylethanolamine N-methyltransferase D267A YES A 2.82369 NA NA NA 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 NA Not in interface P11086 HOMO SAPIENS TRANSFERASE X-RAY DIFFRACTION 2.8 0.227 0.281 MONOMERIC (AUTHOR) 16279783
Phenylethanolamine N-methyltransferase E219A YES A 3.7745 NA NA NA 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 NA Not in interface P11086 HOMO SAPIENS TRANSFERASE X-RAY DIFFRACTION 2.8 0.227 0.281 MONOMERIC (AUTHOR) 16279783
Phenylethanolamine N-methyltransferase K57A YES A 3.53617 NA NA NA 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 NA Not in interface P11086 HOMO SAPIENS TRANSFERASE X-RAY DIFFRACTION 2.8 0.227 0.281 MONOMERIC (AUTHOR) 16279783
Phenylethanolamine N-methyltransferase V53A YES A 3.24064 NA NA NA 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 NA Not in interface P11086 HOMO SAPIENS TRANSFERASE X-RAY DIFFRACTION 2.8 0.227 0.281 MONOMERIC (AUTHOR) 16279783
Homocitrate synthase, mitochondrial D123N YES A 2.50376 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA 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 6.92879 NA NA NA 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 NA 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 NA NA NA 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 NA 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 0.169 0.197 TETRAMERIC (AUTHOR) 17540045
POLYMERASE BASIC PROTEIN 2 E361A YES A 2.55262 NA NA NA 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 NA Not in interface P31345 INFLUENZA A VIRUS TRANSCRIPTION X-RAY DIFFRACTION 2.3 0.186 0.235 PENTAMERIC (AUTHOR) 18454157
POLYMERASE BASIC PROTEIN 2 F323A YES A 3.46097 NA NA NA 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 NA Not in interface P31345 INFLUENZA A VIRUS TRANSCRIPTION X-RAY DIFFRACTION 2.3 0.186 0.235 PENTAMERIC (AUTHOR) 18454157
POLYMERASE BASIC PROTEIN 2 F325A YES A 3.9785 NA NA NA 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 NA Not in interface P31345 INFLUENZA A VIRUS TRANSCRIPTION X-RAY DIFFRACTION 2.3 0.186 0.235 PENTAMERIC (AUTHOR) 18454157
POLYMERASE BASIC PROTEIN 2 F404A YES A 3.36262 NA NA NA 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 NA Not in interface P31345 INFLUENZA A VIRUS TRANSCRIPTION X-RAY DIFFRACTION 2.3 0.186 0.235 PENTAMERIC (AUTHOR) 18454157
POLYMERASE BASIC PROTEIN 2 H357A YES A 2.40238 NA NA NA 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 NA Not in interface P31345 INFLUENZA A VIRUS TRANSCRIPTION X-RAY DIFFRACTION 2.3 0.186 0.235 PENTAMERIC (AUTHOR) 18454157
POLYMERASE BASIC PROTEIN 2 H357W YES A 2.40238 NA NA NA 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 NA Not in interface P31345 INFLUENZA A VIRUS TRANSCRIPTION X-RAY DIFFRACTION 2.3 0.186 0.235 PENTAMERIC (AUTHOR) 18454157
POLYMERASE BASIC PROTEIN 2 K376A YES A 3.00369 NA NA NA 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 NA Not in interface P31345 INFLUENZA A VIRUS TRANSCRIPTION X-RAY DIFFRACTION 2.3 0.186 0.235 PENTAMERIC (AUTHOR) 18454157
MYRISTOYL-COA:PROTEIN N-MYRISTOYLTRANSFERASE D110A YES A 2.62624 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA 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 4.48288 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA 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 3.69762 NA NA NA 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 NA 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 3.45003 NA NA NA 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 NA 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 3.60044 NA NA NA 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 NA 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 NA NA NA 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 NA 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 NA NA NA 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 NA Not in interface P04587 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 2.8 0.175 NULL DIMERIC (AUTHOR) 18092815
HIV-1 Subtype C Protease D30N YES A 3.92294 NA NA NA 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 NA Not in interface O12158 HUMAN IMMUNODEFICIENCY VIRUS 1 HYDROLASE X-RAY DIFFRACTION 2.3 0.212 0.238 DIMERIC (AUTHOR) 18092815
HIV-1 Subtype B Protease D30N/L90M YES A 3.70143 NA NA NA 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 NULL DIMERIC (AUTHOR) 18092815
HIV-1 Subtype C Protease D30N/L90M YES A 3.92294 NA NA NA 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 0.238 DIMERIC (AUTHOR) 18092815
HIV-1 Subtype B Protease D30N/N88D YES A 3.70143 NA NA NA 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 NULL DIMERIC (AUTHOR) 18092815
HIV-1 Subtype C Protease D30N/N88D YES A 3.92294 NA NA NA 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 0.238 DIMERIC (AUTHOR) 18092815
HIV-1 Subtype B Protease D30N/N88D/L90M YES A 3.70143 NA NA NA 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 NULL DIMERIC (AUTHOR) 18092815
HIV-1 Subtype C Protease D30N/N88D/L90M YES A 3.92294 NA NA NA 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 0.238 DIMERIC (AUTHOR) 18092815
protease RETROPEPSIN L90M NO A 9.30864 NA NA NA 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 NA 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 NA NA NA 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 NULL DIMERIC (AUTHOR) 18092815
HIV-1 Subtype C Protease L90M NO A 9.60736 NA NA NA 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