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PDB: 21 件
4C27
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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
4C28
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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-(4-chlorophenyl)piperazin-1-yl)-2-fluorobenzamide.
分子名称: (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-4-(4-(4-chlorophenyl)piperazin-1-yl)-2-fluorobenzamide, 1,2-ETHANEDIOL, CHLORIDE ION, ...
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 (2.03 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
4C0C
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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
4COH
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Crystal structure of Trypanosoma cruzi CYP51 bound to the sulfonamide derivative of the 4-aminopyridyl-based inhibitor
分子名称: 2-fluoranyl-N-[(2R)-3-(1H-indol-3-yl)-1-oxidanylidene-1-(pyridin-4-ylamino)propan-2-yl]-4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)benzamide, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-ALPHA DEMETHYLASE
著者Vieira, D.F, Choi, J.Y, Roush, W.R, Podust, L.M.
登録日2014-01-28
公開日2014-04-02
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.08 Å)
主引用文献Expanding the Binding Envelope of Cyp51 Inhibitors Targeting Trypanosoma Cruzi with 4-Aminopyridyl-Based Sulfonamide Derivatives
Chembiochem, 15, 2014
2WX2
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X-RAY STRUCTURE OF CYP51 FROM THE HUMAN PATHOGEN TRYPANOSOMA CRUZI IN COMPLEX WITH FLUCONAZOLE
分子名称: 2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL, LANOSTEROL 14-ALPHA-DEMETHYLASE, PROTOPORPHYRIN IX CONTAINING FE
著者Chen, C.-K, Leung, S.S.F, Guilbert, C, Jacobson, M, McKerrow, J.H, Podust, L.M.
登録日2009-10-31
公開日2009-11-10
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.27 Å)
主引用文献Structural Characterization of Cyp51 from Trypanosoma Cruzi and Trypanosoma Brucei Bound to the Antifungal Drugs Posaconazole and Fluconazole
Plos Negl Trop Dis, 4, 2010
2WUZ
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X-ray structure of CYP51 from Trypanosoma cruzi in complex with fluconazole in alternative conformation
分子名称: 2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL, LANOSTEROL 14-ALPHA-DEMETHYLASE, PUTATIVE, ...
著者Chen, C.-K, Leung, S.S.F, Guilbert, C, Jacobson, M, McKerrow, J.H, Podust, L.M.
登録日2009-10-11
公開日2009-10-20
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Structural Characterization of Cyp51 from Trypanosoma Cruzi and Trypanosoma Brucei Bound to the Antifungal Drugs Posaconazole and Fluconazole
Plos Negl Trop Dis, 4, 2010
4UQH
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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-(3,4-difluorophenyl)piperazin-1-yl)-2-fluorobenzamide.
分子名称: (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-4-(4-(3,4-difluorophenyl)piperazin-1-yl)-2-fluorobenzamide, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-ALPHA DEMETHYLASE, ...
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2014-06-23
公開日2014-08-20
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.43 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
4UVR
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Binding mode, selectivity and potency of N-indolyl-oxopyridinyl-4- amino-propanyl-based inhibitors targeting Trypanosoma cruzi CYP51
分子名称: Nalpha-{4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-fluorobenzoyl}-N-pyridin-4-yl-D-tryptophanamide, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-DEMETHYLASE, ...
著者Vieira, D.F, Choi, J.Y, Calvet, C.M, Gut, J, Kellar, D, Siqueira-Neto, J.L, Johnston, J.B, McKerrow, J.H, Roush, W.R, Podust, L.M.
登録日2014-08-08
公開日2014-11-26
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.48 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
4CK8
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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
4CKA
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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
4CK9
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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
5AJR
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Sterol 14-alpha demethylase (CYP51) from Trypanosoma cruzi in complex with the 1-tetrazole derivative VT-1161 ((R)-2-(2,4-Difluorophenyl)-1, 1-difluoro-3-(1H-tetrazol-1-yl)-1-(5-(4-(2,2,2-trifluoroethoxy)phenyl) pyridin-2-yl)propan-2-ol)
分子名称: (R)-2-(2,4-Difluorophenyl)-1,1-difluoro-3-(1H-tetrazol-1-yl)-1-(5-(4-(2,2,2-trifluoroethoxy)phenyl)pyridin-2-yl)propan-2-ol, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-ALPHA DEMETHYLASE
著者Wawrzak, Z, Hoekstra, W, I Lepesheva, G.
登録日2015-02-26
公開日2015-12-02
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.75 Å)
主引用文献Clinical Candidate Vt-1161'S Antiparasitic Effect in Vitro, Activity in a Murine Model of Chagas Disease, and Structural Characterization in Complex with the Target Enzyme Cyp51 from Trypanosoma Cruzi.
Antimicrob.Agents Chemother., 60, 2015
3ZG2
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Sterol 14 alpha-demethylase (CYP51) from Trypanosoma cruzi in complex with the pyridine inhibitor (S)-2-(4-chlorophenyl)-2-(pyridin-3-yl)-1- (4-(4-(trifluoromethyl)phenyl)piperazin-1-yl)ethanone (EPL-BS1246,UDO)
分子名称: (S)-2-(4-chlorophenyl)-2-pyridin-3-yl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-ALPHA DEMETHYLASE
著者Hargrove, T.Y, Wawrzak, Z, Keenan, M, Chatelain, E, Lepesheva, G.I.
登録日2012-12-14
公開日2013-09-25
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Complexes of Trypanosoma Cruzi Sterol 14Alpha-Demethylase (Cyp51) with Two Pyridine-Based Drug Candidates for Chagas Disease: Structural Basis for Pathogen-Selectivity
J.Biol.Chem., 288, 2013
4H6O
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Sterol 14-alpha demethylase (CYP51)from Trypanosoma cruzi in complex with the inhibitor NEU321 (1-(3-(4-chloro-3,5-dimethylphenoxy)benzyl)-1H-imidazole
分子名称: 1-[3-(4-chloro-3,5-dimethylphenoxy)benzyl]-1H-imidazole, PROTOPORPHYRIN IX CONTAINING FE, Sterol 14-alpha demethylase
著者Wawrzak, Z, Hargrove, T.Y, Pollastri, M.P, Lepesheva, G.I.
登録日2012-09-19
公開日2013-03-20
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Antitrypanosomal Lead Discovery: Identification of a Ligand-Efficient Inhibitor of Trypanosoma cruzi CYP51 and Parasite Growth.
J.Med.Chem., 56, 2013
4BMM
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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
3KHM
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Crystal structure of sterol 14alpha-demethylase (CYP51) from Trypanosoma cruzi in complex with inhibitor fluconazole
分子名称: 2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL, PROTOPORPHYRIN IX CONTAINING FE, Sterol 14 alpha-demethylase
著者Lepesheva, G.I, Hargrove, T.Y, Anderson, S, Wawrzak, Z, Waterman, M.R.
登録日2009-10-30
公開日2009-11-10
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.85 Å)
主引用文献Structural Insights into Inhibition of Sterol 14{alpha}-Demethylase in the Human Pathogen Trypanosoma cruzi.
J.Biol.Chem., 285, 2010
3K1O
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Crystal structure of sterol 14-alpha demethylase (CYP51) from Trypanosoma cruzi in complex with a potential antichagasic drug, posaconazole
分子名称: 2,5-anhydro-1,3,4-trideoxy-2-(2,4-difluorophenyl)-6-O-{4-[4-(4-{1-[(1S,2S)-1-ethyl-2-hydroxypropyl]-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl}phenyl)piperazin-1-yl]phenyl}-1-(1H-1,2,4-triazol-1-yl)-D-erythro-hexitol, PROTOPORPHYRIN IX CONTAINING FE, Sterol 14 alpha-demethylase
著者Lepesheva, G.I, Hargrove, T.Y, Anderson, S, Wawrzak, Z, Waterman, M.R.
登録日2009-09-28
公開日2009-10-27
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.89 Å)
主引用文献Structural Insights into Inhibition of Sterol 14{alpha}-Demethylase in the Human Pathogen Trypanosoma cruzi.
J.Biol.Chem., 285, 2010
3ZG3
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STEROL 14-ALPHA DEMETHYLASE (CYP51)FROM TRYPANOSOMA CRUZI IN COMPLEX WITH THE PYRIDINE INHIBITOR N-(1-(5-(trifluoromethyl)(pyridin-2-yl)) piperidin-4yl)-N-(4-(trifluoromethyl)phenyl)pyridin-3-amine (EPL- BS967, UDD)
分子名称: N-[4-(trifluoromethyl)phenyl]-N-[1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl]pyridin-3-amine, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-ALPHA DEMETHYLASE
著者Hargrove, T.Y, Wawrzak, Z, Keenan, M, Chatelain, E, Lepesheva, G.I.
登録日2012-12-14
公開日2013-09-25
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Complexes of Trypanosoma Cruzi Sterol 14Alpha-Demethylase (Cyp51) with Two Pyridine-Based Drug Candidates for Chagas Disease: Structural Basis for Pathogen-Selectivity
J.Biol.Chem., 288, 2013
3KSW
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Crystal structure of sterol 14alpha-demethylase (CYP51) from Trypanosoma cruzi in complex with an inhibitor VNF ((4-(4-chlorophenyl)-N-[2-(1H-imidazol-1-yl)-1-phenylethyl]benzamide)
分子名称: 4'-chloro-N-[(1R)-2-(1H-imidazol-1-yl)-1-phenylethyl]biphenyl-4-carboxamide, PROTOPORPHYRIN IX CONTAINING FE, Sterol 14-alpha demethylase
著者Lepesheva, G.I, Hargrove, T.Y, Anderson, S, Wawrzak, Z, Waterman, M.R.
登録日2009-11-23
公開日2009-12-01
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (3.05 Å)
主引用文献Structural Insights into Inhibition of Sterol 14{alpha}-Demethylase in the Human Pathogen Trypanosoma cruzi.
J.Biol.Chem., 285, 2010
4BY0
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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
6FMO
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Crystal structure of the substrate (obtusifoliol)-bound and ligand-free I105F mutant of sterol 14-alpha demethylase (CYP51) from Trypanosoma cruzi
分子名称: Obtusifoliol, PROTOPORPHYRIN IX CONTAINING FE, Sterol 14alpha-demethylase
著者Hargrove, T.Y, Wawrzak, Z, Lepesheva, G.I.
登録日2018-02-01
公開日2018-10-24
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (3.18 Å)
主引用文献Binding of a physiological substrate causes large-scale conformational reorganization in cytochrome P450 51.
J. Biol. Chem., 293, 2018

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