4OHU
 
 | | 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
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4OYR
 | | 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
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4OXY
 | | 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
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4OXN
 | | 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
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4OXK
 | | 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
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4OIM
 | | 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
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6K6R
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3T88
 | | 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
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3T8A
 | | 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
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3T89
 | | 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
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3T8B
 | | 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
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6LT8
 | | 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
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6LKW
 | | 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 | | 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 (3.2 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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5CPB
 | | 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
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5COQ
 | | 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
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5CP8
 | | 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
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5CPF
 | | 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
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2B37
 | | 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
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2B35
 | | 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
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2B36
 | | 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
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6LR9
 | | 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
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6LTK
 | | 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
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5GJ9
 | | 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
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5GJA
 | | 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
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6LR3
 | | 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
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