5U6U
 
 | | The crystal structure of 4-ethylthiobenzoate-bound CYP199A4 | | Descriptor: | 4-(ethylsulfanyl)benzoic acid, CHLORIDE ION, Cytochrome P450, ... | | Authors: | Coleman, T, Bruning, J.B, Bell, S.G. | | Deposit date: | 2016-12-08 | | Release date: | 2018-06-13 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.786 Å) | | Cite: | Cytochrome P450 CYP199A4 from Rhodopseudomonas palustris Catalyzes Heteroatom Dealkylations, Sulfoxidation, and Amide and Cyclic Hemiacetal Formation
Acs Catalysis, 8, 2018
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5IBG
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5UAP
 | | Crystal Structure of CYP2B6 (Y226H/K262R) in complex with Bornyl Bromide | | Descriptor: | (1R,2R,4R)-2-bromo-1,7,7-trimethylbicyclo[2.2.1]heptane, 5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE, Cytochrome P450 2B6, ... | | Authors: | Shah, M.B, Halpert, J.R. | | Deposit date: | 2016-12-19 | | Release date: | 2017-04-12 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Halogen-pi Interactions in the Cytochrome P450 Active Site: Structural Insights into Human CYP2B6 Substrate Selectivity.
ACS Chem. Biol., 12, 2017
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5IBF
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5TZ1
 | | Crystal structure of sterol 14-alpha demethylase (CYP51) from Candida albicans in complex with the tetrazole-based antifungal drug candidate VT1161 (VT1) | | Descriptor: | (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 | | Authors: | Hargrove, T, Wawrzak, Z, Lepesheva, G. | | Deposit date: | 2016-11-21 | | Release date: | 2017-03-15 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural analyses of Candida albicans sterol 14 alpha-demethylase complexed with azole drugs address the molecular basis of azole-mediated inhibition of fungal sterol biosynthesis.
J. Biol. Chem., 292, 2017
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5IKI
 | | CYP106A2 WITH SUBSTRATE ABIETIC ACID | | Descriptor: | Abietic acid, Cytochrome P450(MEG), PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Janocha, S, Carius, Y, Bernhardt, R, Lancaster, C.R.D. | | Deposit date: | 2016-03-03 | | Release date: | 2016-05-25 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal Structure of CYP106A2 in Substrate-Free and Substrate-Bound Form.
Chembiochem, 17, 2016
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6MJM
 | | Substrate Free Cytochrome P450 3A5 (CYP3A5) | | Descriptor: | Cytochrome P450 3A5, GLYCEROL, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Hsu, M.H, Johnson, E.F. | | Deposit date: | 2018-09-21 | | Release date: | 2019-04-03 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Active-site differences between substrate-free and ritonavir-bound cytochrome P450 (CYP) 3A5 reveal plasticity differences between CYP3A5 and CYP3A4.
J.Biol.Chem., 294, 2019
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5U6T
 | | The crystal structure of 4-ethoxybenzoate-bound CYP199A4 | | Descriptor: | 4-ethoxybenzoic acid, CHLORIDE ION, Cytochrome P450, ... | | Authors: | Coleman, T, Bruning, J.B, Bell, S.G. | | Deposit date: | 2016-12-08 | | Release date: | 2018-06-13 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.935 Å) | | Cite: | Cytochrome P450 CYP199A4 from Rhodopseudomonas palustris Catalyzes Heteroatom Dealkylations, Sulfoxidation, and Amide and Cyclic Hemiacetal Formation
Acs Catalysis, 8, 2018
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8EWS
 | | Crystal structure of CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, {N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-(pyridin-4-yl)propanamide}bis[2-(quinolin-2-yl-kappaN)-1-benzothiophen-3-yl-kappaC~3~]iridium(1+) | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2022-10-24 | | Release date: | 2023-02-01 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Dynamic Ir(III) Photosensors for the Major Human Drug-Metabolizing Enzyme Cytochrome P450 3A4.
Inorg.Chem., 62, 2023
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5IT1
 | | Streptomyces peucetius CYP105P2 complex with biphenyl compound | | Descriptor: | 4,4'-PROPANE-2,2-DIYLDIPHENOL, PROTOPORPHYRIN IX CONTAINING FE, Putative cytochrome P450 | | Authors: | Lee, C.W, Lee, J.H. | | Deposit date: | 2016-03-16 | | Release date: | 2016-06-08 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal Structure of Cytochrome P450 (CYP105P2) from Streptomyces peucetius and Its Conformational Changes in Response to Substrate Binding
Int J Mol Sci, 17, 2016
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8EWE
 | | Crystal structure of CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, {tert-butyl [1-{[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]amino}-1-oxo-3-(pyridin-4-yl)propan-2-yl]carbamate}bis[2-(quinolin-2-yl-kappaN)phenyl-kappaC~1~]iridium | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2022-10-22 | | Release date: | 2023-02-01 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Dynamic Ir(III) Photosensors for the Major Human Drug-Metabolizing Enzyme Cytochrome P450 3A4.
Inorg.Chem., 62, 2023
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8EWQ
 | | Crystal structure of CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, {N-[1-{[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]amino}-1-oxo-3-(pyridin-4-yl)propan-2-yl]benzamide}bis[2-(quinolin-2-yl-kappaN)phenyl-kappaC~1~]iridium(1+) | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2022-10-24 | | Release date: | 2023-02-01 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Dynamic Ir(III) Photosensors for the Major Human Drug-Metabolizing Enzyme Cytochrome P450 3A4.
Inorg.Chem., 62, 2023
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6MI0
 | | Crystal structure of the P450 domain of the CYP51-ferredoxin fusion protein from Methylococcus capsulatus, ligand-free state | | Descriptor: | Cytochrome P450 51, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Hargrove, T, Wawrzak, Z, Lamb, D.C, Lepesheva, G.I. | | Deposit date: | 2018-09-18 | | Release date: | 2019-07-10 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.73 Å) | | Cite: | Concerning P450 evolution: Structural Analyses Support Bacterial Origin of Sterol 14 alpha-Demethylases.
Mol.Biol.Evol., 2020
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8EWR
 | | Crystal structure of CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, {tert-butyl [1-{[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]amino}-1-oxo-3-(pyridin-4-yl)propan-2-yl]carbamate}bis[2-(quinolin-2-yl-kappaN)phenyl-kappaC~1~]iridium(1+) | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2022-10-24 | | Release date: | 2023-02-01 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Dynamic Ir(III) Photosensors for the Major Human Drug-Metabolizing Enzyme Cytochrome P450 3A4.
Inorg.Chem., 62, 2023
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8EXB
 | | Crystal structure of CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, {N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-(pyridin-3-yl)propanamide}bis[2-(quinolin-2-yl-kappaN)-1-benzothiophen-3-yl-kappaC~3~]iridium(1+) | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2022-10-25 | | Release date: | 2023-02-01 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Dynamic Ir(III) Photosensors for the Major Human Drug-Metabolizing Enzyme Cytochrome P450 3A4.
Inorg.Chem., 62, 2023
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8EWD
 | | Crystal structure of CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, {tert-butyl [1-{[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]amino}-1-oxo-3-(pyridin-4-yl)propan-2-yl]carbamate}bis[2-(quinolin-2-yl-kappaN)phenyl-kappaC~1~]iridium(1+) | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2022-10-22 | | Release date: | 2023-02-01 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Dynamic Ir(III) Photosensors for the Major Human Drug-Metabolizing Enzyme Cytochrome P450 3A4.
Inorg.Chem., 62, 2023
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8EWL
 | | Crystal structure of CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, {N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-(pyridin-4-yl)propanamide}bis[2-(quinolin-2-yl-kappaN)phenyl-kappaC~1~]iridium(1+) | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2022-10-24 | | Release date: | 2023-02-01 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Dynamic Ir(III) Photosensors for the Major Human Drug-Metabolizing Enzyme Cytochrome P450 3A4.
Inorg.Chem., 62, 2023
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8EWM
 | | Crystal structure of CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, {tert-butyl [1-{[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methylidene]amino}-1-oxo-3-(pyridin-4-yl)propan-2-yl]carbamate}bis[3,5-difluoro-2-(pyridin-2-yl-kappaN)phenyl-kappaC~1~]iridium(1+) | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2022-10-24 | | Release date: | 2023-02-01 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Dynamic Ir(III) Photosensors for the Major Human Drug-Metabolizing Enzyme Cytochrome P450 3A4.
Inorg.Chem., 62, 2023
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8EWN
 | | Crystal structure of CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, {N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-(pyridin-4-yl)propanamide}bis[3,5-difluoro-2-(pyridin-2-yl-kappaN)phenyl-kappaC~1~]iridium(1+) | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2022-10-24 | | Release date: | 2023-02-01 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Dynamic Ir(III) Photosensors for the Major Human Drug-Metabolizing Enzyme Cytochrome P450 3A4.
Inorg.Chem., 62, 2023
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8EWP
 | | Crystal structure of CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, {N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-(pyridin-4-yl)propanamide}bis[2-(quinolin-2-yl-kappaN)-1-benzothiophen-3-yl-kappaC~3~]iridium(1+) | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2022-10-24 | | Release date: | 2023-02-01 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Dynamic Ir(III) Photosensors for the Major Human Drug-Metabolizing Enzyme Cytochrome P450 3A4.
Inorg.Chem., 62, 2023
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5IBD
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8EUK
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8EUH
 | | cytochrome P450terp (cyp108A1) bound to alpha-terpineol | | Descriptor: | 1,2-ETHANEDIOL, Cytochrome P450-terp, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Gable, J.A, Follmer, A.H, Poulos, T.L. | | Deposit date: | 2022-10-18 | | Release date: | 2023-02-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Cooperative Substrate Binding Controls Catalysis in Bacterial Cytochrome P450terp (CYP108A1).
J.Am.Chem.Soc., 2023
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8EUL
 | | cytochrome P450terp (cyp108A1) mutant F188A bound to alpha-terpineol | | Descriptor: | 1,2-ETHANEDIOL, Cytochrome P450-terp, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Gable, J.A, Follmer, A.H, Poulos, T.L. | | Deposit date: | 2022-10-18 | | Release date: | 2023-02-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Cooperative Substrate Binding Controls Catalysis in Bacterial Cytochrome P450terp (CYP108A1).
J.Am.Chem.Soc., 2023
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5IRV
 | | Human cytochrome P450 17A1 bound to inhibitor VT-464 | | Descriptor: | PROTOPORPHYRIN IX CONTAINING FE, Steroid 17-alpha-hydroxylase/17,20 lyase, VT-464 | | Authors: | Scott, E.E, Petrunak, E.M. | | Deposit date: | 2016-03-14 | | Release date: | 2017-03-15 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.098 Å) | | Cite: | Structural and Functional Evaluation of Clinically Relevant Inhibitors of Steroidogenic Cytochrome P450 17A1.
Drug Metab. Dispos., 45, 2017
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