6BD5
 
 | | Crystal structure of human CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl (2-{[(2R)-2-(cyclopentylamino)-3-oxo-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}ethyl)carbamate | | Authors: | Sevrioukova, I. | | Deposit date: | 2017-10-21 | | Release date: | 2017-12-13 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Inhibition of Human CYP3A4 by Rationally Designed Ritonavir-Like Compounds: Impact and Interplay of the Side Group Functionalities.
Mol Pharm., 15, 2018
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6B82
 | | Zebra Fish CYP-450 17A1 Mutant Abiraterone Complex | | Descriptor: | ACETATE ION, Abiraterone, CHLORIDE ION, ... | | Authors: | Pallan, P.S, Egli, M. | | Deposit date: | 2017-10-05 | | Release date: | 2017-12-13 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (3.03 Å) | | Cite: | Inherent steroid 17 alpha ,20-lyase activity in defunct cytochrome P450 17A enzymes.
J. Biol. Chem., 293, 2018
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4G46
 | | Structure of cytochrome P450 CYP121 in complex with 4-oxo-4,5,6,7-tetrahydrobenzofuran-3-carboxylate | | Descriptor: | 4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid, Cytochrome P450 121, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Hudson, S.A, McLean, K.J, Surade, S, Yang, Y.-Q, Leys, D, Ciulli, A, Munro, A.W, Abell, C. | | Deposit date: | 2012-07-16 | | Release date: | 2012-09-05 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Application of Fragment Screening and Merging to the Discovery of Inhibitors of the Mycobacterium tuberculosis Cytochrome P450 CYP121
Angew.Chem.Int.Ed.Engl., 51, 2012
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4G45
 | | Structure of cytochrome CYP121 in complex with 2-methylquinolin-6-amine | | Descriptor: | 2-methylquinolin-6-amine, Cytochrome P450 121, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Hudson, S.A, McLean, K.J, Surade, S, Yang, Y.-Q, Leys, D, Ciulli, A, Munro, A.W, Abell, C. | | Deposit date: | 2012-07-16 | | Release date: | 2012-09-05 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Application of Fragment Screening and Merging to the Discovery of Inhibitors of the Mycobacterium tuberculosis Cytochrome P450 CYP121
Angew.Chem.Int.Ed.Engl., 51, 2012
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6BD8
 | | Crystal structure of human CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, S-{(2S)-2-[(1-tert-butoxyethenyl)amino]-3-phenylpropyl}-N~2~-cyclopentyl-N-[(pyridin-3-yl)methyl]-L-cysteinamide | | Authors: | Sevrioukova, I. | | Deposit date: | 2017-10-21 | | Release date: | 2017-12-13 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Interaction of the rationally designed ritonavir-like inhibitors with human cytochrome P450 3A4: Impact of the side group interplay
Mol. Pharm., 2017
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6BDK
 | | Crystal structure of human CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-{[(2R)-2-(cyclopentylamino)-3-oxo-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}-3-(1H-indol-3-yl)propan-2-yl]carbamate | | Authors: | Sevrioukova, I. | | Deposit date: | 2017-10-23 | | Release date: | 2017-12-13 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.67 Å) | | Cite: | Inhibition of Human CYP3A4 by Rationally Designed Ritonavir-Like Compounds: Impact and Interplay of the Side Group Functionalities.
Mol Pharm., 15, 2018
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4GGV
 | | Crystal Structure of HmtT Involved in Himastatin Biosynthesis | | Descriptor: | Cytochrome P450 superfamily protein, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Zhang, H, Chen, J, Wang, H, Zhang, H. | | Deposit date: | 2012-08-07 | | Release date: | 2013-07-17 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.331 Å) | | Cite: | Structural analysis of HmtT and HmtN involved in the tailoring steps of himastatin biosynthesis
Febs Lett., 587, 2013
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2UVN
 | | Crystal structure of econazole-bound CYP130 from Mycobacterium tuberculosis | | Descriptor: | 1-[(2S)-2-[(4-CHLOROBENZYL)OXY]-2-(2,4-DICHLOROPHENYL)ETHYL]-1H-IMIDAZOLE, CYTOCHROME P450 130, FLUORIDE ION, ... | | Authors: | Podust, L.M, Ortiz de Montellano, P.R. | | Deposit date: | 2007-03-12 | | Release date: | 2007-12-18 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Mycobacterium Tuberculosis Cyp130: Crystal Structure, Biophysical Characterization, and Interactions with Antifungal Azole Drugs
J.Biol.Chem., 283, 2008
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4FYZ
 | | Crystal Structure of Nitrosyl Cytochrome P450cin | | Descriptor: | 1,3,3-TRIMETHYL-2-OXABICYCLO[2.2.2]OCTANE, DI(HYDROXYETHYL)ETHER, NITRIC OXIDE, ... | | Authors: | Madrona, Y, Tripathi, S.M, Li, H, Poulos, T.L. | | Deposit date: | 2012-07-05 | | Release date: | 2012-07-25 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | Crystal structures of substrate-free and nitrosyl cytochrome p450cin: implications for o(2) activation.
Biochemistry, 51, 2012
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4GL5
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6BLD
 | | Mycobacterium marinum cytochrome P450 CYP268A2 in complex with pseudoionone | | Descriptor: | (3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-one, Cytochrome P450 268A2 Cyp268A2, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Child, S.A, Bruning, J.B, Bell, S.G. | | Deposit date: | 2017-11-09 | | Release date: | 2018-01-24 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.997 Å) | | Cite: | Structural and functional characterisation of the cytochrome P450 enzyme CYP268A2 from
Biochem. J., 475, 2018
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4G3R
 | | Crystal Structure of Nitrosyl Cytochrome P450cam | | Descriptor: | CAMPHOR, Camphor 5-monooxygenase, NITRIC OXIDE, ... | | Authors: | Madrona, Y, Tripathi, S.M, Li, H, Poulos, T.L. | | Deposit date: | 2012-07-15 | | Release date: | 2012-08-01 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structures of substrate-free and nitrosyl cytochrome p450cin: implications for o(2) activation.
Biochemistry, 51, 2012
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6CHI
 | | Human Cytochrome P450 17A1 in complex with inhibitor: abiraterone C6 amide | | Descriptor: | 3-hydroxy-17-(3-pyridyl)-androst-5,16-dien-6-amide, PROTOPORPHYRIN IX CONTAINING FE, Steroid 17-alpha-hydroxylase/17,20 lyase | | Authors: | Scott, E.E. | | Deposit date: | 2018-02-22 | | Release date: | 2018-06-06 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.698 Å) | | Cite: | Structure-Based Design of Inhibitors with Improved Selectivity for Steroidogenic Cytochrome P450 17A1 over Cytochrome P450 21A2.
J. Med. Chem., 61, 2018
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4G2G
 | | Crystal structure of Mycobacterium tuberculosis CYP121 in complex with 4,4'-(1H-1,2,3-triazole-1,5-diyl)diphenol | | Descriptor: | 4,4'-(1H-1,2,3-triazole-1,5-diyl)diphenol, Cytochrome P450 121, DIMETHYL SULFOXIDE, ... | | Authors: | Hudson, S.A. | | Deposit date: | 2012-07-12 | | Release date: | 2012-09-05 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Application of Fragment Screening and Merging to the Discovery of Inhibitors of the Mycobacterium tuberculosis Cytochrome P450 CYP121
Angew.Chem.Int.Ed.Engl., 51, 2012
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4G7G
 | | Sterol 14-alpha demethylase (CYP51) from Trypanosoma brucei in complex with the VNI derivative (R)-N-(1-(3,4'-difluorobiphenyl-4-yl)-2-(1H-imidazol-1-yl)ethyl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide [VNI/VNF (VFV)] | | Descriptor: | N-[(1R)-1-(3,4'-difluorobiphenyl-4-yl)-2-(1H-imidazol-1-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide, PROTOPORPHYRIN IX CONTAINING FE, sterol 14-alpha-demethylase | | Authors: | Hargrove, T.Y, Wawrzak, Z, Waterman, M.R, Lepesheva, G.I. | | Deposit date: | 2012-07-20 | | Release date: | 2013-07-24 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | VFV as a New Effective CYP51 Structure-Derived Drug Candidate for Chagas Disease and Visceral Leishmaniasis.
J Infect Dis, 212, 2015
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4G3J
 | | Sterol 14-alpha demethylase (CYP51) from Trypanosoma brucei in complex with the VNI derivative (R)-N-(1-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethyl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide [R-VNI-triazole (VNT)] | | Descriptor: | N-[(1R)-1-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide, PROTOPORPHYRIN IX CONTAINING FE, sterol 14-alpha-demethylase | | Authors: | Hargrove, T.Y, Wawrzak, Z, Waterman, M.R, Lepesheva, G.I. | | Deposit date: | 2012-07-14 | | Release date: | 2013-07-17 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | VFV as a New Effective CYP51 Structure-Derived Drug Candidate for Chagas Disease and Visceral Leishmaniasis.
J Infect Dis, 212, 2015
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2W0A
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6C3J
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4FXB
 | | Crystal structure of CYP105N1 from Streptomyces coelicolor: a cytochrome P450 oxidase in the coelibactin siderophore biosynthetic pathway | | Descriptor: | PROTOPORPHYRIN IX CONTAINING FE, Putative cytochrome P450 | | Authors: | Hong, M.K, Lim, Y.R, Kim, J.K, Kim, D.H, Kang, L.W. | | Deposit date: | 2012-07-03 | | Release date: | 2012-11-14 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Crystal structure of cytochrome P450 CYP105N1 from Streptomyces coelicolor, an oxidase in the coelibactin siderophore biosynthetic pathway
Arch.Biochem.Biophys., 528, 2012
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6C2D
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6C3H
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4G1X
 | | Crystal structure of Mycobacterium tuberculosis CYP121 in complex with 4-(1H-1,2,4-triazol-1-yl)quinolin-6-amine | | Descriptor: | 4-(1H-1,2,4-triazol-1-yl)quinolin-6-amine, Cytochrome P450 121, DIMETHYL SULFOXIDE, ... | | Authors: | Hudson, S.A. | | Deposit date: | 2012-07-11 | | Release date: | 2012-09-05 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Application of Fragment Screening and Merging to the Discovery of Inhibitors of the Mycobacterium tuberculosis Cytochrome P450 CYP121
Angew.Chem.Int.Ed.Engl., 51, 2012
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4G48
 | | Structure of CYP121 in complex with 4-(4-phenoxy-1H-pyrazol-3-yl)benzene-1,3-diol | | Descriptor: | 4-(4-phenoxy-1H-pyrazol-3-yl)benzene-1,3-diol, Cytochrome P450 121, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Hudson, S.A, McLean, K.J, Surade, S, Yang, Y.-Q, Leys, D, Ciulli, A, Munro, A.W, Abell, C. | | Deposit date: | 2012-07-16 | | Release date: | 2012-09-05 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Application of Fragment Screening and Merging to the Discovery of Inhibitors of the Mycobacterium tuberculosis Cytochrome P450 CYP121
Angew.Chem.Int.Ed.Engl., 51, 2012
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7ZLT
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6AYB
 | | Naegleria fowleri CYP51-ketoconazole complex | | Descriptor: | 1,2-ETHANEDIOL, 1-acetyl-4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine, CALCIUM ION, ... | | Authors: | Debnath, A, Calvet, C.M, Jennings, G, Zhou, W, Aksenov, A, Luth, M, Abagyan, R, Nes, W.D, McKerrow, J.H, Podust, L.M. | | Deposit date: | 2017-09-08 | | Release date: | 2017-11-22 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | CYP51 is an essential drug target for the treatment of primary amoebic meningoencephalitis (PAM).
PLoS Negl Trop Dis, 11, 2017
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