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4OHU
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BU of 4ohu by Molmil
Crystal structure of Mycobacterium tuberculosis InhA in complex with inhibitor PT92
Descriptor: 2-(2-bromophenoxy)-5-hexylphenol, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE
Authors:Li, H.J, Pan, P, Lai, C.T, Liu, N, Yu, W, Garcia-Diaz, M, Simmerling, C, Tonge, P.J.
Deposit date:2014-01-18
Release date:2014-04-30
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.598 Å)
Cite:A Structural and Energetic Model for the Slow-Onset Inhibition of the Mycobacterium tuberculosis Enoyl-ACP Reductase InhA.
Acs Chem.Biol., 9, 2014
4OXN
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BU of 4oxn by Molmil
Substrate-like binding mode of inhibitor PT155 to the Mycobacterium tuberculosis enoyl-ACP reductase InhA
Descriptor: 3,6,9,12,15-pentaoxaoctadecan-17-amine, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 5-(4-amino-2-methylphenoxy)-2-hexyl-4-hydroxy-1-methylpyridinium, ...
Authors:Li, H.J, Pan, P, Lai, C.T, Liu, N, Garcia-Diaz, M, Simmerling, C, Tonge, P.J.
Deposit date:2014-02-05
Release date:2014-04-30
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.2926 Å)
Cite:A Structural and Energetic Model for the Slow-Onset Inhibition of the Mycobacterium tuberculosis Enoyl-ACP Reductase InhA.
Acs Chem.Biol., 9, 2014
4OXK
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BU of 4oxk by Molmil
Multiple binding modes of inhibitor PT155 to the Mycobacterium tuberculosis enoyl-ACP reductase InhA within a tetramer
Descriptor: 3,6,9,12,15-pentaoxaoctadecan-17-amine, 5-(4-amino-2-methylphenoxy)-2-hexyl-4-hydroxy-1-methylpyridinium, Enoyl-[acyl-carrier-protein] reductase [NADH], ...
Authors:Li, H.J, Pan, P, Lai, C.T, Liu, N, Garcia-Diaz, M, Simmerling, C, Tonge, P.J.
Deposit date:2014-02-05
Release date:2014-04-30
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.8429 Å)
Cite:A Structural and Energetic Model for the Slow-Onset Inhibition of the Mycobacterium tuberculosis Enoyl-ACP Reductase InhA.
Acs Chem.Biol., 9, 2014
4OYR
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BU of 4oyr by Molmil
Competition of the small inhibitor PT91 with large fatty acyl substrate of the Mycobacterium tuberculosis enoyl-ACP reductase InhA by induced substrate-binding loop refolding
Descriptor: 2-(2-chloranylphenoxy)-5-hexyl-phenol, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE
Authors:Li, H.J, Pan, P, Lai, C.T, Liu, N, Garcia-Diaz, M, Simmerling, C, Tonge, P.J.
Deposit date:2014-02-13
Release date:2014-04-30
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.2995 Å)
Cite:A Structural and Energetic Model for the Slow-Onset Inhibition of the Mycobacterium tuberculosis Enoyl-ACP Reductase InhA.
Acs Chem.Biol., 9, 2014
4OXY
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BU of 4oxy by Molmil
Substrate-binding loop movement with inhibitor PT10 in the tetrameric Mycobacterium tuberculosis enoyl-ACP reductase InhA
Descriptor: 5-hexyl-2-(2-nitrophenoxy)phenol, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE
Authors:Li, H.J, Sullivan, T.J, Pan, P, Lai, C.T, Liu, N, Garcia-Diaz, M, Simmerling, C, Tonge, P.J.
Deposit date:2014-02-09
Release date:2014-04-30
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.3501 Å)
Cite:A Structural and Energetic Model for the Slow-Onset Inhibition of the Mycobacterium tuberculosis Enoyl-ACP Reductase InhA.
Acs Chem.Biol., 9, 2014
6K6R
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BU of 6k6r by Molmil
Crystal structure of Saccharomyces cerevisiae single domain sulfurtranferase RDL2
Descriptor: Thiosulfate sulfurtransferase RDL2, mitochondrial
Authors:Li, H.J, Wang, Q.D.
Deposit date:2019-06-04
Release date:2019-11-06
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.471 Å)
Cite:Saccharomyces cerevisiaeRhodanese RDL2 Uses the ArgResidue of the Active-Site Loop for Thiosulfate Decomposition
Antioxidants, 10, 2021
4OIM
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BU of 4oim by Molmil
Crystal structure of Mycobacterium tuberculosis InhA in complex with inhibitor PT119 in 2.4 M acetate
Descriptor: 2-(2-CYANOPHENOXY)-5-HEXYLPHENOL, ACETATE ION, Enoyl-[acyl-carrier-protein] reductase [NADH], ...
Authors:Li, H.J, Pan, P, Lai, C.T, Liu, N, Garcia-Diaz, M, Simmerling, C, Tonge, P.J.
Deposit date:2014-01-20
Release date:2014-04-23
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.848 Å)
Cite:Time-Dependent Diaryl Ether Inhibitors of InhA: Structure-Activity Relationship Studies of Enzyme Inhibition, Antibacterial Activity, and in vivo Efficacy.
Chemmedchem, 9, 2014
3T8B
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BU of 3t8b by Molmil
Crystal structure of Mycobacterium tuberculosis MenB with altered hexameric assembly
Descriptor: 1,4-Dihydroxy-2-naphthoyl-CoA synthase, GLYCEROL
Authors:Li, H.-J, Li, X, Liu, N, Zhang, H, Truglio, J, Mishra, S, Kisker, C, Garcia-Diaz, M, Tonge, P.
Deposit date:2011-08-01
Release date:2011-08-24
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.649 Å)
Cite:Mechanism of the Intramolecular Claisen Condensation Reaction Catalyzed by MenB, a Crotonase Superfamily Member.
Biochemistry, 50, 2011
3T8A
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BU of 3t8a by Molmil
Crystal structure of Mycobacterium tuberculosis MenB in complex with substrate analogue, OSB-NCoA
Descriptor: 1,4-Dihydroxy-2-naphthoyl-CoA synthase, o-succinylbenzoyl-N-coenzyme A
Authors:Li, H.-J, Li, X, Liu, N, Zhang, H, Truglio, J, Mishra, S, Kisker, C, Garcia-Diaz, M, Tonge, P.
Deposit date:2011-08-01
Release date:2011-08-24
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.245 Å)
Cite:Mechanism of the Intramolecular Claisen Condensation Reaction Catalyzed by MenB, a Crotonase Superfamily Member.
Biochemistry, 50, 2011
3T88
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BU of 3t88 by Molmil
Crystal structure of Escherichia coli MenB in complex with substrate analogue, OSB-NCoA
Descriptor: 1,4-Dihydroxy-2-naphthoyl-CoA synthase, CHLORIDE ION, GLYCEROL, ...
Authors:Li, H.-J, Li, X, Liu, N, Zhang, H, Truglio, J, Mishra, S, Kisker, C, Garcia-Diaz, M, Tonge, P.
Deposit date:2011-08-01
Release date:2011-08-24
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.998 Å)
Cite:Mechanism of the Intramolecular Claisen Condensation Reaction Catalyzed by MenB, a Crotonase Superfamily Member.
Biochemistry, 50, 2011
3T89
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BU of 3t89 by Molmil
Crystal structure of Escherichia coli MenB, the 1,4-dihydroxy-2-naphthoyl-CoA synthase in vitamin K2 biosynthesis
Descriptor: 1,4-Dihydroxy-2-naphthoyl-CoA synthase, GLYCEROL, MALONATE ION
Authors:Li, H.-J, Li, X, Liu, N, Zhang, H, Truglio, J, Mishra, S, Kisker, C, Garcia-Diaz, M, Tonge, P.
Deposit date:2011-08-01
Release date:2011-08-24
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.949 Å)
Cite:Mechanism of the Intramolecular Claisen Condensation Reaction Catalyzed by MenB, a Crotonase Superfamily Member.
Biochemistry, 50, 2011
6LT8
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BU of 6lt8 by Molmil
HSP90 in complex with KW-2478
Descriptor: 2-[2-ethyl-6-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]carbonyl-3,5-bis(oxidanyl)phenyl]-~{N},~{N}-bis(2-methoxyethyl)ethanamide, Heat shock protein HSP 90-alpha
Authors:Cao, H.L.
Deposit date:2020-01-21
Release date:2021-01-27
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.593 Å)
Cite:Anti-NSCLC activity in vitro of Hsp90 N inhibitor KW-2478 and complex crystal structure determination of Hsp90 N -KW-2478.
J.Struct.Biol., 213, 2021
5CPB
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BU of 5cpb by Molmil
The effect of isoleucine to alanine mutation on InhA enzyme crystallization pattern and inhibition by ligand PT70 (TCU)
Descriptor: Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE
Authors:Li, H.-J, Lai, C.-T, Liu, N, Yu, W, Shah, S, Bommineni, G.R, Perrone, V, Garcia-Diaz, M, Tonge, P.J, Simmerling, C.
Deposit date:2015-07-21
Release date:2015-08-19
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.997 Å)
Cite:Rational Modulation of the Induced-Fit Conformational Change for Slow-Onset Inhibition in Mycobacterium tuberculosis InhA.
Biochemistry, 54, 2015
5COQ
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BU of 5coq by Molmil
The effect of valine to alanine mutation on InhA enzyme crystallization pattern and substrate binding loop conformation and flexibility
Descriptor: 5-HEXYL-2-(2-METHYLPHENOXY)PHENOL, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ...
Authors:Li, H.-J, Lai, C.-T, Liu, N, Yu, W, Shah, S, Bommineni, G.R, Perrone, V, Garcia-Diaz, M, Tonge, P.J, Simmerling, C.
Deposit date:2015-07-20
Release date:2015-08-05
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Rational Modulation of the Induced-Fit Conformational Change for Slow-Onset Inhibition in Mycobacterium tuberculosis InhA.
Biochemistry, 54, 2015
5CP8
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BU of 5cp8 by Molmil
The effect of isoleucine to alanine mutation on InhA enzyme crystallization pattern and substrate binding loop conformation and flexibility
Descriptor: 2-{2-[2-2-(METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 5-HEXYL-2-(2-METHYLPHENOXY)PHENOL, ...
Authors:Li, H.-J, Lai, C.-T, Liu, N, Yu, W, Shah, S, Bommineni, G.R, Perrone, V, Garcia-Diaz, M, Tonge, P.J, Simmerling, C.
Deposit date:2015-07-21
Release date:2015-08-05
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Rational Modulation of the Induced-Fit Conformational Change for Slow-Onset Inhibition in Mycobacterium tuberculosis InhA.
Biochemistry, 54, 2015
5CPF
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BU of 5cpf by Molmil
Compensation of the effect of isoleucine to alanine mutation by designed inhibition in the InhA enzyme
Descriptor: 2-(2-methylphenoxy)-5-[(4-phenyl-1H-1,2,3-triazol-1-yl)methyl]phenol, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE
Authors:Li, H.-J, Lai, C.-T, Pan, P, Yu, W, Shah, S, Bommineni, G.R, Perrone, V, Garcia-Diaz, M, Tonge, P.J, Simmerling, C.
Deposit date:2015-07-21
Release date:2015-08-12
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (3.409 Å)
Cite:Rational Modulation of the Induced-Fit Conformational Change for Slow-Onset Inhibition in Mycobacterium tuberculosis InhA.
Biochemistry, 54, 2015
5GJ9
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BU of 5gj9 by Molmil
Crystal structure of Arabidopsis thaliana ACO2 in complex with POA
Descriptor: 1-aminocyclopropane-1-carboxylate oxidase 2, PYRAZINE-2-CARBOXYLIC ACID, ZINC ION
Authors:Sun, X.Z, Li, Y.X, He, W.R, Ji, C.G, Xia, P.X, Wang, Y.C, Du, S, Li, H.J, Raikhel, N, Xiao, J.Y, Guo, H.W.
Deposit date:2016-06-28
Release date:2017-05-10
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Pyrazinamide and derivatives block ethylene biosynthesis by inhibiting ACC oxidase.
Nat Commun, 8, 2017
5GJA
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BU of 5gja by Molmil
Crystal structure of Arabidopsis thaliana ACO2 in complex with 2-PA
Descriptor: 1-aminocyclopropane-1-carboxylate oxidase 2, PYRIDINE-2-CARBOXYLIC ACID, ZINC ION
Authors:Sun, X.Z, Li, Y.X, He, W.R, Ji, C.G, Xia, P.X, Wang, Y.C, Du, S, Li, H.J, Raikhel, N, Xiao, J.Y, Guo, H.W.
Deposit date:2016-06-28
Release date:2017-05-10
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Pyrazinamide and derivatives block ethylene biosynthesis by inhibiting ACC oxidase.
Nat Commun, 8, 2017
6LR9
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BU of 6lr9 by Molmil
HSP90 in complex with Debio0932
Descriptor: 2-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine, GLYCEROL, Heat shock protein HSP 90-alpha
Authors:Cao, H.L.
Deposit date:2020-01-15
Release date:2021-01-13
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.196 Å)
Cite:Complex crystal structure determination and anti-non-small-cell lung cancer activity of the Hsp90 N inhibitor Debio0932.
Acta Crystallogr D Struct Biol, 77, 2021
2B35
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BU of 2b35 by Molmil
Crystal structure of Mycobacterium tuberculosis enoyl reductase (InhA) inhibited by triclosan
Descriptor: Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE, TRICLOSAN
Authors:Sullivan, T.J, Truglio, J.J, Novichenok, P, Stratton, C, Zhang, X, Kaur, T, Johnson, F, Boyne, M.S, Amin, A.
Deposit date:2005-09-19
Release date:2006-03-07
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:High Affinity InhA Inhibitors with Activity against Drug-Resistant Strains of Mycobacterium tuberculosis
ACS Chem.Biol., 1, 2006
2B36
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BU of 2b36 by Molmil
Crystal structure of Mycobacterium tuberculosis enoyl reductase (InhA) inhibited by 5-pentyl-2-phenoxyphenol
Descriptor: 5-PENTYL-2-PHENOXYPHENOL, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE
Authors:Sullivan, T.J, Truglio, J.J, Novichenok, P, Stratton, C, Zhang, X, Kaur, T, Johnson, F, Boyne, M.S, Amin, A.
Deposit date:2005-09-19
Release date:2006-03-07
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:High Affinity InhA Inhibitors with Activity against Drug-Resistant Strains of Mycobacterium tuberculosis
ACS Chem.Biol., 1, 2006
2B37
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BU of 2b37 by Molmil
Crystal structure of Mycobacterium tuberculosis enoyl reductase (InhA) inhibited by 5-octyl-2-phenoxyphenol
Descriptor: 5-OCTYL-2-PHENOXYPHENOL, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE
Authors:Sullivan, T.J, Truglio, J.J, Novichenok, P, Stratton, C, Zhang, X, Kaur, T, Johnson, F, Boyne, M.S, Amin, A.
Deposit date:2005-09-19
Release date:2006-03-07
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:High Affinity InhA Inhibitors with Activity against Drug-Resistant Strains of Mycobacterium tuberculosis
ACS Chem.Biol., 1, 2006
6LTK
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BU of 6ltk by Molmil
HSP90 in complex with SNX-2112
Descriptor: 4-[6,6-dimethyl-4-oxidanylidene-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[(4-oxidanylcyclohexyl)amino]benzamide, Heat shock protein HSP 90-alpha
Authors:Cao, H.L.
Deposit date:2020-01-22
Release date:2021-01-27
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.141 Å)
Cite:Complex Crystal Structure Determination and in vitro Anti-non-small Cell Lung Cancer Activity of Hsp90 N Inhibitor SNX-2112.
Front Cell Dev Biol, 9, 2021
6LR3
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BU of 6lr3 by Molmil
Structural and functional insights into macrophage migration inhibitory factor from Oncomelania hupensis, the intermediate host of Schistosoma japonicum
Descriptor: Macrophage migration inhibitory factor, SULFATE ION
Authors:Su, Z.M, Tian, X.Y, Li, H.J, Wei, Z.M, Chen, L.F, Ren, H.X, Peng, W.F, Tang, C.T.
Deposit date:2020-01-15
Release date:2020-07-22
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:Structural and functional insights into macrophage migration inhibitory factor from Oncomelania hupensis, the intermediate host of Schistosoma japonicum.
Biochem.J., 477, 2020
6LKV
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BU of 6lkv by Molmil
Structural and functional insights into macrophage migration inhibitory factor from Oncomelania hupensis, the intermediate host of Schistosoma japonicum
Descriptor: CHLORIDE ION, Macrophage migration inhibitory factor, SULFATE ION
Authors:Su, Z.M, Tian, X.Y, Li, H.J, Wei, Z.M, Chen, L.F, Ren, H.X, Peng, W.F, Tang, C.T.
Deposit date:2019-12-20
Release date:2020-07-22
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structural and functional insights into macrophage migration inhibitory factor from Oncomelania hupensis, the intermediate host of Schistosoma japonicum.
Biochem.J., 477, 2020

 

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