2FHS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2fhs by Molmil](/molmil-images/mine/2fhs) | Structure of Acyl Carrier Protein Bound to FabI, the Enoyl Reductase from Escherichia Coli | 分子名称: | Acyl carrier protein, enoyl-[acyl-carrier-protein] reductase, NADH-dependent | 著者 | Kolappan, S, Novichenok, P, Rafi, S, Simmerling, C, Tonge, P.J, Kisker, C. | 登録日 | 2005-12-27 | 公開日 | 2006-10-17 | 最終更新日 | 2024-02-14 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | Structure of Acyl Carrier Protein Bound to FabI, the FASII Enoyl Reductase from Escherichia coli. J.Biol.Chem., 281, 2006
|
|
4OHU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ohu by Molmil](/molmil-images/mine/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
|
|
4OIM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4oim by Molmil](/molmil-images/mine/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
|
|
4OXK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4oxk by Molmil](/molmil-images/mine/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
|
|
4OYR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4oyr by Molmil](/molmil-images/mine/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
|
|
4OXY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4oxy by Molmil](/molmil-images/mine/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
|
|
4OXN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4oxn by Molmil](/molmil-images/mine/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
|
|
5CPF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5cpf by Molmil](/molmil-images/mine/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
|
|
5COQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5coq by Molmil](/molmil-images/mine/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
|
|
5CPB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5cpb by Molmil](/molmil-images/mine/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
|
|
5CP8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5cp8 by Molmil](/molmil-images/mine/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
|
|
5CKY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5cky by Molmil](/molmil-images/mine/5cky) | Crystal Structure of the MTERF1 R162A substitution bound to the termination sequence. | 分子名称: | 5' -D (*TP*AP*AP*GP*AP*TP*GP*GP*CP*AP*GP*AP*GP*CP*CP*CP*GP*GP*TP*AP*AP*T)-3', 5'-D(*AP*TP*TP*AP*CP*CP*GP*GP*GP*CP*TP*CP*TP*GP*CP*CP*AP*TP*CP*TP*TP*A)-3', Transcription termination factor 1, ... | 著者 | Byrnes, J, Hauser, K, Norona, L, Mejia, E, Simmerling, C, Garcia-Diaz, M. | 登録日 | 2015-07-15 | 公開日 | 2015-11-25 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.62 Å) | 主引用文献 | Base Flipping by MTERF1 Can Accommodate Multiple Conformations and Occurs in a Stepwise Fashion. J.Mol.Biol., 428, 2016
|
|
5CO0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5co0 by Molmil](/molmil-images/mine/5co0) | Crystal Structure of the MTERF1 Y288A substitution bound to the termination sequence. | 分子名称: | DNA (5'-D(*AP*TP*TP*AP*CP*CP*GP*GP*GP*CP*TP*CP*TP*GP*CP*CP*AP*TP*CP*TP*TP*A)-3'), DNA (5'-D(*TP*AP*AP*GP*AP*TP*GP*GP*CP*AP*GP*AP*GP*CP*CP*CP*GP*GP*TP*AP*AP*T)-3'), POTASSIUM ION, ... | 著者 | Byrnes, J, Hauser, K, Norona, L, Mejia, E, Simmerling, C, Garcia-Diaz, M. | 登録日 | 2015-07-18 | 公開日 | 2015-11-25 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | 主引用文献 | Base Flipping by MTERF1 Can Accommodate Multiple Conformations and Occurs in a Stepwise Fashion. J.Mol.Biol., 428, 2016
|
|
5CRK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5crk by Molmil](/molmil-images/mine/5crk) | Crystal Structure of the MTERF1 F243A substitution bound to the termination sequence. | 分子名称: | DNA (5'-D(*AP*TP*TP*AP*CP*CP*GP*GP*GP*CP*TP*CP*TP*GP*CP*CP*AP*TP*CP*TP*TP*A)-3'), DNA (5'-D(*TP*AP*AP*GP*AP*TP*GP*GP*CP*AP*GP*AP*GP*CP*CP*CP*GP*GP*TP*AP*AP*T)-3'), Transcription termination factor 1, ... | 著者 | Byrnes, J, Hauser, K, Norona, L, Mejia, E, Simmerling, C, Garcia-Diaz, M. | 登録日 | 2015-07-23 | 公開日 | 2015-11-25 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.48 Å) | 主引用文献 | Base Flipping by MTERF1 Can Accommodate Multiple Conformations and Occurs in a Stepwise Fashion. J.Mol.Biol., 428, 2016
|
|
5CRJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5crj by Molmil](/molmil-images/mine/5crj) | Crystal Structure of the MTERF1 F322A substitution bound to the termination sequence. | 分子名称: | DNA (5'-D(*AP*TP*TP*AP*CP*CP*GP*GP*GP*CP*TP*CP*TP*GP*CP*CP*AP*TP*CP*TP*TP*A)-3'), DNA (5'-D(*TP*AP*AP*GP*AP*TP*GP*GP*CP*AP*GP*AP*GP*CP*CP*CP*GP*GP*TP*AP*AP*T)-3'), Transcription termination factor 1, ... | 著者 | Byrnes, J, Hauser, K, Norona, L, Mejia, E, Simmerling, C, Garcia-Diaz, M. | 登録日 | 2015-07-23 | 公開日 | 2015-11-25 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.59 Å) | 主引用文献 | Base Flipping by MTERF1 Can Accommodate Multiple Conformations and Occurs in a Stepwise Fashion. J.Mol.Biol., 428, 2016
|
|