4OHU
| Crystal structure of Mycobacterium tuberculosis InhA in complex with inhibitor PT92 | 分子名称: | 2-(2-bromophenoxy)-5-hexylphenol, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | 著者 | Li, H.J, Pan, P, Lai, C.T, Liu, N, Yu, W, Garcia-Diaz, M, Simmerling, C, Tonge, P.J. | 登録日 | 2014-01-18 | 公開日 | 2014-04-30 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.598 Å) | 主引用文献 | 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 | 分子名称: | 2-(2-CYANOPHENOXY)-5-HEXYLPHENOL, ACETATE ION, Enoyl-[acyl-carrier-protein] reductase [NADH], ... | 著者 | Li, H.J, Pan, P, Lai, C.T, Liu, N, Garcia-Diaz, M, Simmerling, C, Tonge, P.J. | 登録日 | 2014-01-20 | 公開日 | 2014-04-23 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.848 Å) | 主引用文献 | 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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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 | 分子名称: | 2-(2-chloranylphenoxy)-5-hexyl-phenol, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | 著者 | Li, H.J, Pan, P, Lai, C.T, Liu, N, Garcia-Diaz, M, Simmerling, C, Tonge, P.J. | 登録日 | 2014-02-13 | 公開日 | 2014-04-30 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.2995 Å) | 主引用文献 | 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 | 分子名称: | 5-hexyl-2-(2-nitrophenoxy)phenol, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | 著者 | Li, H.J, Sullivan, T.J, Pan, P, Lai, C.T, Liu, N, Garcia-Diaz, M, Simmerling, C, Tonge, P.J. | 登録日 | 2014-02-09 | 公開日 | 2014-04-30 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.3501 Å) | 主引用文献 | 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 | 分子名称: | 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, ... | 著者 | Li, H.J, Pan, P, Lai, C.T, Liu, N, Garcia-Diaz, M, Simmerling, C, Tonge, P.J. | 登録日 | 2014-02-05 | 公開日 | 2014-04-30 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.2926 Å) | 主引用文献 | 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 | 分子名称: | 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], ... | 著者 | Li, H.J, Pan, P, Lai, C.T, Liu, N, Garcia-Diaz, M, Simmerling, C, Tonge, P.J. | 登録日 | 2014-02-05 | 公開日 | 2014-04-30 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.8429 Å) | 主引用文献 | 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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1WKQ
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5CPF
| Compensation of the effect of isoleucine to alanine mutation by designed inhibition in the InhA enzyme | 分子名称: | 2-(2-methylphenoxy)-5-[(4-phenyl-1H-1,2,3-triazol-1-yl)methyl]phenol, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | 著者 | 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. | 登録日 | 2015-07-21 | 公開日 | 2015-08-12 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (3.409 Å) | 主引用文献 | 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 | 分子名称: | 5-HEXYL-2-(2-METHYLPHENOXY)PHENOL, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | 著者 | 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. | 登録日 | 2015-07-20 | 公開日 | 2015-08-05 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | 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 | 分子名称: | 2-{2-[2-2-(METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 5-HEXYL-2-(2-METHYLPHENOXY)PHENOL, ... | 著者 | 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. | 登録日 | 2015-07-21 | 公開日 | 2015-08-05 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Rational Modulation of the Induced-Fit Conformational Change for Slow-Onset Inhibition in Mycobacterium tuberculosis InhA. Biochemistry, 54, 2015
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5CPB
| The effect of isoleucine to alanine mutation on InhA enzyme crystallization pattern and inhibition by ligand PT70 (TCU) | 分子名称: | Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | 著者 | 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. | 登録日 | 2015-07-21 | 公開日 | 2015-08-19 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.997 Å) | 主引用文献 | Rational Modulation of the Induced-Fit Conformational Change for Slow-Onset Inhibition in Mycobacterium tuberculosis InhA. Biochemistry, 54, 2015
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5JAI
| Yersinia pestis FabV variant T276G | 分子名称: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DIMETHYL SULFOXIDE, ... | 著者 | Pschibul, A, Kuper, J, HIrschbeck, M, Kisker, C. | 登録日 | 2016-04-12 | 公開日 | 2016-05-25 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Selectivity of Pyridone- and Diphenyl Ether-Based Inhibitors for the Yersinia pestis FabV Enoyl-ACP Reductase. Biochemistry, 55, 2016
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5JAM
| Yersinia pestis FabV variant T276V | 分子名称: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, DIMETHYL SULFOXIDE, Enoyl-[acyl-carrier-protein] reductase [NADH] | 著者 | Pschibul, A, Kuper, J, HIrschbeck, M, Kisker, C. | 登録日 | 2016-04-12 | 公開日 | 2016-05-25 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Selectivity of Pyridone- and Diphenyl Ether-Based Inhibitors for the Yersinia pestis FabV Enoyl-ACP Reductase. Biochemistry, 55, 2016
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5JAQ
| Yersinia pestis FabV variant T276C | 分子名称: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, DIMETHYL SULFOXIDE, Enoyl-[acyl-carrier-protein] reductase [NADH] | 著者 | Pschibul, A, Kuper, J, HIrschbeck, M, Kisker, C. | 登録日 | 2016-04-12 | 公開日 | 2016-05-25 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Selectivity of Pyridone- and Diphenyl Ether-Based Inhibitors for the Yersinia pestis FabV Enoyl-ACP Reductase. Biochemistry, 55, 2016
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