3ZK5
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![BU of 3zk5 by Molmil](/molmil-images/mine/3zk5) | PikC D50N mutant bound to the 10-DML analog with the 3-(N,N-dimethylamino)ethanoate anchoring group | 分子名称: | (3R,4S,5S,7R,9E,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl N,N-dimethylglycinate, CYTOCHROME P450 HYDROXYLASE PIKC, PROTOPORPHYRIN IX CONTAINING FE | 著者 | Podust, L.M. | 登録日 | 2013-01-21 | 公開日 | 2014-01-29 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.89 Å) | 主引用文献 | Directing Group-Controlled Regioselectivity in an Enzymatic C-H Bond Oxygenation. J.Am.Chem.Soc., 136, 2014
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4AW3
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![BU of 4aw3 by Molmil](/molmil-images/mine/4aw3) | Structure of the mixed-function P450 MycG F286V mutant in complex with mycinamicin V in P1 space group | 分子名称: | GLYCEROL, MYCINAMICIN V, P-450-LIKE PROTEIN, ... | 著者 | Li, S, Tietz, D.R, Rutaganira, F.U, Kells, P.M, Anzai, Y, Kato, F, Pochapsky, T.C, Sherman, D.H, Podust, L.M. | 登録日 | 2012-05-30 | 公開日 | 2012-09-05 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | 主引用文献 | Substrate Recognition by the Multifunctional Cytochrome P450 Mycg in Mycinamicin Hydroxylation and Epoxidation Reactions. J.Biol.Chem., 287, 2012
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4C27
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![BU of 4c27 by Molmil](/molmil-images/mine/4c27) | Crystal structure of Trypanosoma cruzi CYP51 bound to the inhibitor (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-2-fluoro-4-(4-(4-(trifluoromethyl)phenyl)piperazin-1-yl)benzamide | 分子名称: | 1,2-ETHANEDIOL, CHLORIDE ION, Nalpha-(2-fluoro-4-{4-[4-(trifluoromethyl)phenyl]piperazin-1-yl}benzoyl)-N-pyridin-4-yl-D-tryptophanamide, ... | 著者 | Vieira, D.F, Calvet, C.M, Choi, J.Y, Cameron, M.D, Gut, J, Kellar, D, Siqueira-Neto, J.L, McKerrow, J.H, Roush, W.R, Podust, L.M. | 登録日 | 2013-08-16 | 公開日 | 2014-09-03 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Binding Mode and Potency of N-Indolyl-Oxopyridinyl-4-Amino-Propanyl-Based Inhibitors Targeting Trypanosoma Cruzi Cyp51 J.Med.Chem., 57, 2014
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4C9P
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![BU of 4c9p by Molmil](/molmil-images/mine/4c9p) | |
4C9L
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![BU of 4c9l by Molmil](/molmil-images/mine/4c9l) | |
4BMM
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![BU of 4bmm by Molmil](/molmil-images/mine/4bmm) | Crystal structure of Trypanosoma cruzi CYP51 bound to the inhibitor (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-2',3, 5'-trifluoro-(1,1'-biphenyl)-4-carboxamide | 分子名称: | 4-[2,5-bis(fluoranyl)phenyl]-2-fluoranyl-N-[(2R)-3-(1H-indol-3-yl)-1-oxidanylidene-1-(pyridin-4-ylamino)propan-2-yl]benzamide, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-ALPHA DEMETHYLASE | 著者 | Choi, J.Y, Calvet, C.M, Gunatilleke, S.S, Roush, W.R, McKerrow, J.H, Podust, L.M. | 登録日 | 2013-05-09 | 公開日 | 2014-06-11 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.84 Å) | 主引用文献 | 4-Aminopyridyl-Based Cyp51 Inhibitors as Anti-Trypanosoma Cruzi Drug Leads with Improved Pharmacokinetic Profile and in Vivo Potency. J.Med.Chem., 57, 2014
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4BY0
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![BU of 4by0 by Molmil](/molmil-images/mine/4by0) | Crystal structure of Trypanosoma cruzi CYP51 bound to the inhibitor (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-3,3'- difluoro-(1,1'-biphenyl)-4-carboxamide | 分子名称: | (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-3,3'-difluoro-(1,1'-biphenyl)-4-carboxamide, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-ALPHA DEMETHYLASE | 著者 | Choi, J.Y, Calvet, C.M, Vierira, D.F, Gunatilleke, S.S, Cameron, M.D, McKerrow, J.H, Podust, L.M, Roush, W.R. | 登録日 | 2013-07-16 | 公開日 | 2014-01-22 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (3.1 Å) | 主引用文献 | R-Configuration of 4-Aminopyridyl-Based Inhibitors of Cyp51 Confers Superior Efficacy Against Trypanosoma Cruzi Acs Med.Chem.Lett., 5, 2014
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4C0C
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![BU of 4c0c by Molmil](/molmil-images/mine/4c0c) | Crystal structure of Trypanosoma cruzi CYP51 bound to the inhibitor (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-4-(4-(2,4-difluorophenyl)piperazin-1-yl)-2-fluorobenzamide. | 分子名称: | 4-[4-[2,4-bis(fluoranyl)phenyl]piperazin-1-yl]-2-fluoranyl-N-[(2R)-3-(1H-indol-3-yl)-1-oxidanylidene-1-(pyridin-4-ylamino)propan-2-yl]benzamide, GLYCEROL, PROTOPORPHYRIN IX CONTAINING FE, ... | 著者 | Calvet, C.M, Vieira, D.F, Choi, J.Y, Cameron, M.D, Gut, J, Kellar, D, Siqueira-Neto, J.L, McKerrow, J.H, Roush, W.R, Podust, L.M. | 登録日 | 2013-08-01 | 公開日 | 2014-08-20 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.04 Å) | 主引用文献 | 4-Aminopyridyl-Based Cyp51 Inhibitors as Anti-Trypanosoma Cruzi Drug Leads with Improved Pharmacokinetic Profile and in Vivo Potency. J.Med.Chem., 57, 2014
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4C9K
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4C9M
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![BU of 4c9m by Molmil](/molmil-images/mine/4c9m) | |
4C9N
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![BU of 4c9n by Molmil](/molmil-images/mine/4c9n) | |
4B7S
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![BU of 4b7s by Molmil](/molmil-images/mine/4b7s) | |
4C9O
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![BU of 4c9o by Molmil](/molmil-images/mine/4c9o) | |
4BJK
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![BU of 4bjk by Molmil](/molmil-images/mine/4bjk) | |
3ZPI
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![BU of 3zpi by Molmil](/molmil-images/mine/3zpi) | PikC D50N mutant in P21 space group | 分子名称: | 1,2-ETHANEDIOL, CYTOCHROME P450 HYDROXYLASE PIKC, FORMIC ACID, ... | 著者 | Podust, L.M. | 登録日 | 2013-02-27 | 公開日 | 2014-03-19 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.63 Å) | 主引用文献 | Recognition of Synthetic Substrates by P450 Pikc To be Published
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4CP4
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![BU of 4cp4 by Molmil](/molmil-images/mine/4cp4) | |
4BF4
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![BU of 4bf4 by Molmil](/molmil-images/mine/4bf4) | |
4APY
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![BU of 4apy by Molmil](/molmil-images/mine/4apy) | Ethylene glycol-bound form of P450 CYP125A3 from Mycobacterium smegmatis | 分子名称: | 1,2-ETHANEDIOL, CHLORIDE ION, P450 HEME-THIOLATE PROTEIN, ... | 著者 | Frank, D.J, Garcia Fernandez, E, Kells, P.M, Garcia Lopez, J.L, Podust, L.M, Ortiz de Montellano, P.R. | 登録日 | 2012-04-09 | 公開日 | 2013-02-27 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | A Highly Conserved Mycobacterial Cholesterol Catabolic Pathway. Environ.Microbiol., 15, 2013
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4CK8
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![BU of 4ck8 by Molmil](/molmil-images/mine/4ck8) | STEROL 14-ALPHA DEMETHYLASE (CYP51)FROM TRYPANOSOMA CRUZI IN COMPLEX WITH (R)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl 4-(4-(3,4- dichlorophenyl)piperazin-1-yl)phenylcarbamate (LFD) | 分子名称: | (1R)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl {4-[4-(3,4-dichlorophenyl)piperazin-1-yl]phenyl}carbamate, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-ALPHA DEMETHYLASE | 著者 | Friggeri, L, Wawrzak, Z, Tortorella, S, Lepesheva, G.I. | 登録日 | 2013-12-30 | 公開日 | 2014-07-30 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.62 Å) | 主引用文献 | Structural Basis for Rational Design of Inhibitors Targeting Trypanosoma Cruzi Sterol 14Alpha-Demethylase: Two Regions of the Enzyme Molecule Potentiate its Inhibition. J.Med.Chem., 57, 2014
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4CKA
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![BU of 4cka by Molmil](/molmil-images/mine/4cka) | STEROL 14-ALPHA DEMETHYLASE (CYP51)FROM TRYPANOSOMA CRUZI IN COMPLEX WITH (S)-1-(4-fluorophenyl)-2-(1H-imidazol-1-yl)ethyl 4- isopropylphenylcarbamate (LFS) | 分子名称: | (1S)-1-(4-fluorophenyl)-2-(1H-imidazol-1-yl)ethyl 4-isopropylphenylcarbamate, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-ALPHA DEMETHYLASE | 著者 | Friggeri, L, Wawrzak, Z, Tortorella, S, Lepesheva, G.I. | 登録日 | 2013-12-31 | 公開日 | 2014-07-30 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | Structural Basis for Rational Design of Inhibitors Targeting Trypanosoma Cruzi Sterol 14Alpha-Demethylase: Two Regions of the Enzyme Molecule Potentiate its Inhibition. J.Med.Chem., 57, 2014
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4D6Z
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![BU of 4d6z by Molmil](/molmil-images/mine/4d6z) | |
4D7D
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![BU of 4d7d by Molmil](/molmil-images/mine/4d7d) | Cytochrome P450 3A4 bound to an inhibitor | 分子名称: | CYTOCHROME P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-(1H-indol-3-yl)-3-({3-oxo-3-[(pyridin-3-ylmethyl)amino]propyl}sulfanyl)propan-2-yl]carbamate | 著者 | Sevrioukova, I, Poulos, T. | 登録日 | 2014-11-22 | 公開日 | 2015-09-23 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.76 Å) | 主引用文献 | Structure-Based Inhibitor Design for Evaluation of a Cyp3A4 Pharmacophore Model. J.Med.Chem., 59, 2016
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4CK9
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![BU of 4ck9 by Molmil](/molmil-images/mine/4ck9) | STEROL 14-ALPHA DEMETHYLASE (CYP51)FROM TRYPANOSOMA CRUZI IN COMPLEX WITH (S)-1-(4-chlorophenyl)-2-(1H-imidazol-1-yl)ethyl 4- isopropylphenylcarbamate (LFT) | 分子名称: | (1S)-1-(4-chlorophenyl)-2-(1H-imidazol-1-yl)ethyl [4-(propan-2-yl)phenyl]carbamate, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-ALPHA DEMETHYLASE | 著者 | Friggeri, L, Wawrzak, Z, Tortorella, S, Lepesheva, G.I. | 登録日 | 2013-12-31 | 公開日 | 2014-07-30 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.74 Å) | 主引用文献 | Structural Basis for Rational Design of Inhibitors Targeting Trypanosoma Cruzi Sterol 14Alpha-Demethylase: Two Regions of the Enzyme Molecule Potentiate its Inhibition. J.Med.Chem., 57, 2014
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4D75
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![BU of 4d75 by Molmil](/molmil-images/mine/4d75) | Cytochrome P450 3A4 bound to an inhibitor | 分子名称: | CYTOCHROME P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl {6-oxo-6-[(pyridin-3-ylmethyl)amino]hexyl}carbamate | 著者 | Sevrioukova, I, Poulos, T. | 登録日 | 2014-11-19 | 公開日 | 2015-09-23 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | 主引用文献 | Structure-Based Inhibitor Design for Evaluation of a Cyp3A4 Pharmacophore Model. J.Med.Chem., 59, 2016
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4B7D
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![BU of 4b7d by Molmil](/molmil-images/mine/4b7d) | |