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PDB: 35 件
3L4D
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Crystal structure of sterol 14-alpha demethylase (CYP51) from Leishmania infantum 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, 3,6,9,12,15-PENTAOXATRICOSAN-1-OL, PROTOPORPHYRIN IX CONTAINING FE, ...
著者Lepesheva, G.I, Hargrove, T.Y, Wawrzak, Z, Waterman, M.R.
登録日2009-12-19
公開日2009-12-29
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.75 Å)
主引用文献Substrate Preferences and Catalytic Parameters Determined by Structural Characteristics of Sterol 14{alpha}-Demethylase (CYP51) from Leishmania infantum.
J.Biol.Chem., 286, 2011
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
7SNM
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Lanosterol-bound P450 domain of the CYP51-ferredoxin fusion protein from Methylococcus capsulatus
分子名称: Cytochrome P450 51, LANOSTEROL, PROTOPORPHYRIN IX CONTAINING FE
著者Lepesheva, G.I, Hargrove, T, Wawrzak, Z.
登録日2021-10-28
公開日2022-10-05
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.55 Å)
主引用文献Unravelling the role of transient redox partner complexes in P450 electron transfer mechanics.
Sci Rep, 12, 2022
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
3P99
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Sterol 14alpha-demethylase (CYP51) from Trypanosoma brucei in complex with delta7-14alpha-methylene-cyclopropyl-dihydrolanosterol
分子名称: (3alpha,9beta,10alpha,13alpha)-30-cyclopropylidenelanost-7-en-3-ol, PROTOPORPHYRIN IX CONTAINING FE, Sterol 14-alpha-demethylase
著者Lepesheva, G.I, Hargrove, T.Y, Waterman, M.R, Wawrzak, Z.
登録日2010-10-16
公開日2011-11-30
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Structural complex of sterol 14alpha-demethylase (CYP51) with 14alpha-methylenecyclopropyl-delta7-24, 25-dihydrolanosterol
J.Lipid Res., 53, 2012
7RTQ
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Sterol 14alpha demethylase (CYP51) from Naegleria fowleri in complex with an inhibitor R)-N-(1-(3,4'-difluorobiphenyl-4-yl)-2-(1H-imidazol-1-yl)ethyl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
分子名称: N-[(1R)-2-(1H-imidazol-1-yl)-1-(3,4',5-trifluoro[1,1'-biphenyl]-4-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide, PROTOPORPHYRIN IX CONTAINING FE, Protein CYP51
著者Lepesheva, G.I, Hargrove, T.Y, Wawrzak, Z.
登録日2021-08-13
公開日2021-11-24
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.11 Å)
主引用文献Relaxed Substrate Requirements of Sterol 14 alpha-Demethylase from Naegleria fowleri Are Accompanied by Resistance to Inhibition.
J.Med.Chem., 64, 2021
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
3GW9
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Crystal structure of sterol 14-alpha demethylase (CYP51) from Trypanosoma brucei bound to an inhibitor N-(1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl)-4-(5-phenyl-1,3,4-oxaziazol-2-yl)benzamide
分子名称: N-[(1R)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14ALPHA-DEMETHYLASE
著者Lepesheva, G.I, Hargrove, T.Y, Harp, J, Wawrzak, Z, Waterman, M.R.
登録日2009-03-31
公開日2009-11-17
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.87 Å)
主引用文献Crystal structures of Trypanosoma brucei sterol 14alpha-demethylase and implications for selective treatment of human infections.
J.Biol.Chem., 285, 2010
3G1Q
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Crystal structure of sterol 14-alpha demethylase (CYP51) from Trypanosoma brucei in ligand free state
分子名称: PROTOPORPHYRIN IX CONTAINING FE, Sterol 14-alpha-demethylase
著者Lepesheva, G.I, Hargrove, T.Y, Harp, J, Wawrzak, Z, Waterman, M.R, Park, H.
登録日2009-01-30
公開日2009-10-06
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.89 Å)
主引用文献Crystal structures of Trypanosoma brucei sterol 14alpha-demethylase and implications for selective treatment of human infections.
J.Biol.Chem., 285, 2010
4UYL
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Crystal structure of sterol 14-alpha demethylase (CYP51B) from a pathogenic filamentous fungus Aspergillus fumigatus in complex with VNI
分子名称: 14-ALPHA STEROL DEMETHYLASE, N-[(1R)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide, PROTOPORPHYRIN IX CONTAINING FE
著者Hargrove, T.Y, Wawrzak, Z, Lepesheva, G.I.
登録日2014-09-01
公開日2015-08-19
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.81 Å)
主引用文献Structure-Functional Characterization of Cytochrome P450 Sterol Alpha-Demethylase (Cyp51B) from Aspergillus Fumigatus and Molecular Basis for the Development of Antifungal Drugs
J.Biol.Chem., 290, 2015
4UYM
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Crystal structure of sterol 14-alpha demethylase (CYP51B) from a pathogenic filamentous fungus Aspergillus fumigatus in complex with voriconazole
分子名称: 14-ALPHA STEROL DEMETHYLASE, PROTOPORPHYRIN IX CONTAINING FE, Voriconazole
著者Hargrove, T.Y, Wawrzak, Z, Lepesheva, G.I.
登録日2014-09-02
公開日2015-08-19
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.55 Å)
主引用文献Structure-Functional Characterization of Cytochrome P450 Sterol Alpha-Demethylase (Cyp51B) from Aspergillus Fumigatus and Molecular Basis for the Development of Antifungal Drugs
J.Biol.Chem., 290, 2015
8EKT
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CYP51 from Acanthamoeba castellanii in complex with the tetrazole-based IND inhibitor VT-1161(VT1)
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 14a-demethylase
著者Hargrove, T.Y, Wawrzak, Z, Lepesheva, G.I.
登録日2022-09-21
公開日2023-08-02
最終更新日2024-05-15
実験手法X-RAY DIFFRACTION (2.29 Å)
主引用文献Identification of Potent and Selective Inhibitors of Acanthamoeba : Structural Insights into Sterol 14 alpha-Demethylase as a Key Drug Target.
J.Med.Chem., 67, 2024
6UEZ
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BU of 6uez by Molmil
Human sterol 14a-demethylase (CYP51) in complex with the substrate lanosterol
分子名称: LANOSTEROL, Lanosterol 14-alpha demethylase, PROTOPORPHYRIN IX CONTAINING FE
著者Hargrove, T.Y, Wawrzak, Z, Lepesheva, G.I.
登録日2019-09-23
公開日2020-06-10
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.98 Å)
主引用文献A requirement for an active proton delivery network supports a compound I-mediated C-C bond cleavage in CYP51 catalysis.
J.Biol.Chem., 295, 2020
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
6Q2T
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Human sterol 14a-demethylase (CYP51) in complex with the functionally irreversible inhibitor (R)-N-(1-(3-chloro-4'-fluoro-[1,1'-biphenyl]-4-yl)-2-(1H-imidazol-1-yl)ethyl)-4-(5-(3-fluoro-5-(5-fluoropyrimidin-4-yl)phenyl)-1,3,4-oxadiazol-2-yl)benzamide
分子名称: (3ALPHA,5BETA,12ALPHA)-3,12-DIHYDROXYCHOLAN-24-OIC ACID, Lanosterol 14-alpha demethylase, N-[(1R)-1-(3-chloro-4'-fluoro[1,1'-biphenyl]-4-yl)-2-(1H-imidazol-1-yl)ethyl]-4-{5-[3-fluoro-5-(5-fluoropyrimidin-4-yl)phenyl]-1,3,4-oxadiazol-2-yl}benzamide, ...
著者Friggeri, L, Hargrove, T.Y, Wawrzak, Z, Lepesheva, G.I.
登録日2019-08-08
公開日2019-11-13
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Validation of Human Sterol 14 alpha-Demethylase (CYP51) Druggability: Structure-Guided Design, Synthesis, and Evaluation of Stoichiometric, Functionally Irreversible Inhibitors.
J.Med.Chem., 62, 2019
7UWP
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Detergent-bound CYP51 from Acanthamoeba castellanii
分子名称: DODECYL-BETA-D-MALTOSIDE, PROTOPORPHYRIN IX CONTAINING FE, sterol 14a-demethylase
著者Hargrove, T.Y, Wawrzak, Z, Lepesheva, G.I.
登録日2022-05-03
公開日2023-04-12
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Identification of Potent and Selective Inhibitors of Acanthamoeba: Structural Insights into Sterol 14-Demethylase as a Key Drug Target
J.Med.Chem., 2024
3ZG2
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BU of 3zg2 by Molmil
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
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
6CR2
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Crystal structure of sterol 14-alpha demethylase (CYP51B) from Aspergillus fumigatus in complex with the VNI derivative N-(1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl)-4-(5-(2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl)-1,3,4-oxadiazol-2-yl)benzamide
分子名称: 14-alpha sterol demethylase Cyp51B, N-[(1R)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl]-4-{5-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-oxadiazol-2-yl}benzamide, PROTOPORPHYRIN IX CONTAINING FE
著者Friggeri, L, Hargrove, T.Y, Wawrzak, Z, Lepesheva, G.I.
登録日2018-03-16
公開日2018-06-27
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.38 Å)
主引用文献Sterol 14 alpha-Demethylase Structure-Based Design of VNI (( R)- N-(1-(2,4-Dichlorophenyl)-2-(1 H-imidazol-1-yl)ethyl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide)) Derivatives To Target Fungal Infections: Synthesis, Biological Evaluation, and Crystallographic Analysis.
J. Med. Chem., 61, 2018
3TIK
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BU of 3tik by Molmil
Sterol 14-alpha demethylase (CYP51) from Trypanosoma brucei in complex with the tipifarnib derivative 6-((4-chlorophenyl)(methoxy)(1-methyl-1H-imidazol-5-yl)methyl)-4-(2,6-difluorophenyl)-1-methylquinolin-2(1H)-one
分子名称: 6-[(R)-(4-chlorophenyl)(methoxy)(1-methyl-1H-imidazol-5-yl)methyl]-4-(2,6-difluorophenyl)-1-methylquinolin-2(1H)-one, PROTOPORPHYRIN IX CONTAINING FE, sterol 14-alpha demethylase (CYP51)
著者Hargrove, T.Y, Wawrzak, Z, Kraus, J.M, Gelb, M.H, Buckner, F.S, Waterman, M.R, Lepesheva, G.I.
登録日2011-08-20
公開日2012-07-11
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Pharmacological characterization, structural studies, and in vivo activities of anti-chagas disease lead compounds derived from tipifarnib.
Antimicrob.Agents Chemother., 56, 2012
6MCW
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Crystal structure of the P450 domain of the CYP51-ferredoxin fusion protein from Methylococcus capsulatus, complex with the detergent Anapoe-X-114
分子名称: 23-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-3,6,9,12,15,18,21-heptaoxatricosan-1-ol, Cytochrome P450 51, PROTOPORPHYRIN IX CONTAINING FE
著者Hargrove, T, Wawrzak, Z, Lamb, D.C, Lepesheva, G.I.
登録日2018-09-02
公開日2019-07-10
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Concerning P450 evolution: Structural Analyses Support Bacterial Origin of Sterol 14 alpha-Demethylases.
Mol.Biol.Evol., 2020
6MI0
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BU of 6mi0 by Molmil
Crystal structure of the P450 domain of the CYP51-ferredoxin fusion protein from Methylococcus capsulatus, ligand-free state
分子名称: Cytochrome P450 51, PROTOPORPHYRIN IX CONTAINING FE
著者Hargrove, T, Wawrzak, Z, Lamb, D.C, Lepesheva, G.I.
登録日2018-09-18
公開日2019-07-10
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.73 Å)
主引用文献Concerning P450 evolution: Structural Analyses Support Bacterial Origin of Sterol 14 alpha-Demethylases.
Mol.Biol.Evol., 2020
8SBI
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Crystal structure of human sterol 14 alpha-demethylase (CYP51) in the ligand-free state
分子名称: Lanosterol 14-alpha demethylase, PROTOPORPHYRIN IX CONTAINING FE
著者Hargrove, T.Y, Wawrzak, Z, Lepesheva, G.I.
登録日2023-04-03
公開日2023-04-12
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2.73 Å)
主引用文献Structural dynamics of sterol 14 alpha demethylases upon catalysis
To Be Published
8SS0
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Human sterol 14 alpha-demethylase (CYP51) in complex with the reaction intermediate 14 alpha-aldehyde dihydrolanosterol
分子名称: 3beta-hydroxy-10alpha,13alpha-lanosta-8,24-dien-30-al, Lanosterol 14-alpha demethylase, PROTOPORPHYRIN IX CONTAINING FE
著者Hargrove, T.Y, Wawrzak, Z, Guengerich, F.P, Lepesheva, G.I.
登録日2023-05-08
公開日2024-01-17
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Oxygen-18 Labeling Reveals a Mixed Fe-O Mechanism in the Last Step of Cytochrome P450 51 Sterol 14 alpha-Demethylation.
Angew.Chem.Int.Ed.Engl., 63, 2024
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

 

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