6YUR
 
 | | Crystal structure of S. aureus FabI inhibited by SKTS1 | | 分子名称: | 6-[4-(4-hexyl-2-oxidanyl-phenoxy)phenoxy]pyridin-2-ol, Enoyl-[acyl-carrier-protein] reductase [NADPH], NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | 著者 | Weinrich, J.D, Eltschkner, S, Schiebel, J, Kehrein, J, Le, T.A, Davoodi, S, Merget, B, Tonge, P.J, Engels, B, Sotriffer, C.A, Kisker, C. | | 登録日 | 2020-04-27 | | 公開日 | 2021-03-24 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.96 Å) | | 主引用文献 | A Long Residence Time Enoyl-Reductase Inhibitor Explores an Extended Binding Region with Isoenzyme-Dependent Tautomer Adaptation and Differential Substrate-Binding Loop Closure.
Acs Infect Dis., 7, 2021
|
|
6YUU
 | | Crystal structure of M. tuberculosis InhA inhibited by SKTS1 | | 分子名称: | 6-[4-(4-hexyl-2-oxidanyl-phenoxy)phenoxy]pyridin-2-ol, CHLORIDE ION, Enoyl-[acyl-carrier-protein] reductase [NADH], ... | | 著者 | Eltschkner, S, Schiebel, J, Kehrein, J, Le, T.A, Davoodi, S, Merget, B, Weinrich, J.D, Tonge, P.J, Engels, B, Sotriffer, C.A, Kisker, C. | | 登録日 | 2020-04-27 | | 公開日 | 2021-03-24 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.01 Å) | | 主引用文献 | A Long Residence Time Enoyl-Reductase Inhibitor Explores an Extended Binding Region with Isoenzyme-Dependent Tautomer Adaptation and Differential Substrate-Binding Loop Closure.
Acs Infect Dis., 7, 2021
|
|
6NJ0
 | | Wild-type E. coli MenE with bound m phenylether-linked analogue of OSB-AMS | | 分子名称: | 2-succinylbenzoate--CoA ligase, 5'-O-{3-[3-(2-carboxyphenyl)-3-oxopropyl]phenyl}adenosine | | 著者 | Si, Y, Yin, Y, French, J.B, Tonge, P.J. | | 登録日 | 2019-01-02 | | 公開日 | 2019-04-10 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.83 Å) | | 主引用文献 | Structure-Based Design, Synthesis, and Biological Evaluation of Non-Acyl Sulfamate Inhibitors of the Adenylate-Forming Enzyme MenE.
Biochemistry, 58, 2019
|
|
2X23
 | | crystal structure of M. tuberculosis InhA inhibited by PT70 | | 分子名称: | 5-HEXYL-2-(2-METHYLPHENOXY)PHENOL, DIMETHYL SULFOXIDE, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], ... | | 著者 | Luckner, S.R, Liu, N, am Ende, C.W, Tonge, P.J, Kisker, C. | | 登録日 | 2010-01-10 | | 公開日 | 2010-03-02 | | 最終更新日 | 2011-07-13 | | 実験手法 | X-RAY DIFFRACTION (1.807 Å) | | 主引用文献 | A Slow, Tight Binding Inhibitor of Inha, the Enoyl-Acyl Carrier Protein Reductase from Mycobacterium Tuberculosis.
J.Biol.Chem., 285, 2010
|
|
2X22
 | | crystal structure of M. tuberculosis InhA inhibited by PT70 | | 分子名称: | 5-HEXYL-2-(2-METHYLPHENOXY)PHENOL, DIMETHYL SULFOXIDE, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], ... | | 著者 | Luckner, S.R, Liu, N, am Ende, C.W, Tonge, P.J, Kisker, C. | | 登録日 | 2010-01-10 | | 公開日 | 2010-03-02 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | A Slow, Tight Binding Inhibitor of Inha, the Enoyl-Acyl Carrier Protein Reductase from Mycobacterium Tuberculosis.
J.Biol.Chem., 285, 2010
|
|
5MTR
 | | Crystal structure of M. tuberculosis InhA inhibited by PT512 | | 分子名称: | 2-[4-[(4-cyclopentyl-1,2,3-triazol-1-yl)methyl]-2-oxidanyl-phenoxy]benzenecarbonitrile, CHLORIDE ION, Enoyl-[acyl-carrier-protein] reductase [NADH], ... | | 著者 | Eltschkner, S, Pschibul, A, Spagnuolo, L.A, Yu, W, Tonge, P.J, Kisker, C. | | 登録日 | 2017-01-10 | | 公開日 | 2017-02-15 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Evaluating the Contribution of Transition-State Destabilization to Changes in the Residence Time of Triazole-Based InhA Inhibitors.
J. Am. Chem. Soc., 139, 2017
|
|
5MTQ
 | | Crystal structure of M. tuberculosis InhA inhibited by PT511 | | 分子名称: | 2-[4-[(4-cyclohexyl-1,2,3-triazol-1-yl)methyl]-2-oxidanyl-phenoxy]benzenecarbonitrile, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | 著者 | Eltschkner, S, Pschibul, A, Spagnuolo, L.A, Yu, W, Tonge, P.J, Kisker, C. | | 登録日 | 2017-01-10 | | 公開日 | 2017-02-15 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Evaluating the Contribution of Transition-State Destabilization to Changes in the Residence Time of Triazole-Based InhA Inhibitors.
J. Am. Chem. Soc., 139, 2017
|
|
5MTP
 | | Crystal structure of M. tuberculosis InhA inhibited by PT514 | | 分子名称: | 2-(2-methylphenoxy)-5-[(4-phenyl-1H-1,2,3-triazol-1-yl)methyl]phenol, CHLORIDE ION, Enoyl-[acyl-carrier-protein] reductase [NADH], ... | | 著者 | Eltschkner, S, Pschibul, A, Spagnuolo, L.A, Yu, W, Tonge, P.J, Kisker, C. | | 登録日 | 2017-01-10 | | 公開日 | 2017-02-15 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Evaluating the Contribution of Transition-State Destabilization to Changes in the Residence Time of Triazole-Based InhA Inhibitors.
J. Am. Chem. Soc., 139, 2017
|
|
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
|
|
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
|
|
5C5H
 | | R195K E. coli MenE with bound OSB-AMS | | 分子名称: | 2-succinylbenzoate--CoA ligase, 5'-O-{[4-(2-carboxyphenyl)-4-oxobutanoyl]sulfamoyl}adenosine, MAGNESIUM ION | | 著者 | Matarlo, J.S, Shek, R, Rajashankar, K.R, Tonge, P.J, French, J.B. | | 登録日 | 2015-06-19 | | 公開日 | 2015-10-07 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.401 Å) | | 主引用文献 | Mechanism of MenE Inhibition by Acyl-Adenylate Analogues and Discovery of Novel Antibacterial Agents.
Biochemistry, 54, 2015
|
|
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
|
|
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
|
|
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
|
|
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
|
|
1MJ3
 | | Crystal Structure Analysis of rat enoyl-CoA hydratase in complex with hexadienoyl-CoA | | 分子名称: | ENOYL-COA HYDRATASE, MITOCHONDRIAL, HEXANOYL-COENZYME A | | 著者 | Bell, A.F, Feng, Y, Hofstein, H.A, Parikh, S, Wu, J, Rudolph, M.J, Kisker, C, Tonge, P.J. | | 登録日 | 2002-08-26 | | 公開日 | 2002-09-24 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Stereoselectivity of Enoyl-CoA Hydratase Results from Preferential Activation of
One of Two Bound Substrate Conformers
Chem.Biol., 9, 2002
|
|
2EUA
 | | Structure and Mechanism of MenF, the Menaquinone-Specific Isochorismate Synthase from Escherichia Coli | | 分子名称: | D(-)-TARTARIC ACID, Menaquinone-specific isochorismate synthase | | 著者 | Kolappan, S, Kisker, C, Zwahlen, J, Zhou, R, Tonge, P.J. | | 登録日 | 2005-10-28 | | 公開日 | 2006-12-05 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Lysine 190 is the catalytic base in MenF, the menaquinone-specific isochorismate synthase from Escherichia coli: implications for an enzyme family.
Biochemistry, 46, 2007
|
|
3ZU4
 | | Structure of the enoyl-ACP reductase FabV from Yersinia pestis with the cofactor NADH and the 2-pyridone inhibitor PT172 | | 分子名称: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 1-(2-CHLOROBENZYL)-4-HEXYLPYRIDIN-2(1H)-ONE, PUTATIVE REDUCTASE YPO4104/Y4119/YP_4011, ... | | 著者 | Hirschbeck, M.W, Kuper, J, Tonge, P.J, Kisker, C. | | 登録日 | 2011-07-13 | | 公開日 | 2012-01-18 | | 最終更新日 | 2017-07-05 | | 実験手法 | X-RAY DIFFRACTION (2.01 Å) | | 主引用文献 | Structure of the Yersinia Pestis Fabv Enoyl-Acp Reductase and its Interaction with Two 2-Pyridone Inhibitors
Structure, 20, 2012
|
|
5I9L
 | | Crystal structure of B. pseudomallei FabI in complex with NAD and PT404 | | 分子名称: | 2-(2-chloro-4-nitrophenoxy)-5-ethyl-4-fluorophenol, Enoyl-[acyl-carrier-protein] reductase [NADH], GLYCEROL, ... | | 著者 | Hirschbeck, M.W, Eltschkner, S, Tonge, P.J, Kisker, C. | | 登録日 | 2016-02-20 | | 公開日 | 2017-02-22 | | 最終更新日 | 2017-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Rationalizing the Binding Kinetics for the Inhibition of the Burkholderia pseudomallei FabI1 Enoyl-ACP Reductase.
Biochemistry, 56, 2017
|
|
5I7V
 | | Crystal structure of B. pseudomallei FabI in complex with NAD and PT02 | | 分子名称: | 2-phenoxy-5-propyl-phenol, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | 著者 | Hirschbeck, M.W, Eltschkner, S, Tonge, P.J, Kisker, C. | | 登録日 | 2016-02-18 | | 公開日 | 2017-02-22 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Rationalizing the Binding Kinetics for the Inhibition of the Burkholderia pseudomallei FabI1 Enoyl-ACP Reductase.
Biochemistry, 56, 2017
|
|
5I8Z
 | | Crystal structure of B. pseudomallei FabI in complex with NAD and PT12 | | 分子名称: | 5-HEXYL-2-(4-NITROPHENOXY)PHENOL, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | 著者 | Hirschbeck, M.W, Eltschkner, S, Tonge, P.J, Kisker, C. | | 登録日 | 2016-02-19 | | 公開日 | 2017-02-22 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.623 Å) | | 主引用文献 | Rationalizing the Binding Kinetics for the Inhibition of the Burkholderia pseudomallei FabI1 Enoyl-ACP Reductase.
Biochemistry, 56, 2017
|
|
5IFL
 | | Crystal structure of B. pseudomallei FabI in complex with NAD and triclosan | | 分子名称: | Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE, TRICLOSAN | | 著者 | Hirschbeck, M.W, Eltschkner, S, Tonge, P.J, Kisker, C. | | 登録日 | 2016-02-26 | | 公開日 | 2017-03-01 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Rationalizing the Binding Kinetics for the Inhibition of the Burkholderia pseudomallei FabI1 Enoyl-ACP Reductase.
Biochemistry, 56, 2017
|
|
5I7S
 | | Crystal structure of B. pseudomallei FabI in complex with NAD and PT01 | | 分子名称: | 5-ETHYL-2-PHENOXYPHENOL, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | 著者 | Hirschbeck, M.W, Eltschkner, S, Tonge, P.J, Kisker, C. | | 登録日 | 2016-02-18 | | 公開日 | 2017-02-22 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.595 Å) | | 主引用文献 | Rationalizing the Binding Kinetics for the Inhibition of the Burkholderia pseudomallei FabI1 Enoyl-ACP Reductase.
Biochemistry, 56, 2017
|
|
5I7F
 | |
5I8W
 | | Crystal structure of B. pseudomallei FabI in complex with NAD and PT401 | | 分子名称: | 4-fluoro-5-hexyl-2-(2-methylphenoxy)phenol, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | 著者 | Hirschbeck, M.W, Eltschkner, S, Tonge, P.J, Kisker, C. | | 登録日 | 2016-02-19 | | 公開日 | 2017-02-22 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.629 Å) | | 主引用文献 | Rationalizing the Binding Kinetics for the Inhibition of the Burkholderia pseudomallei FabI1 Enoyl-ACP Reductase.
Biochemistry, 56, 2017
|
|
