6PQD
| The crystal structure of 3-methylthiobenzoate-bound CYP199A4 | Descriptor: | 3-(methylsulfanyl)benzoic acid, CHLORIDE ION, Cytochrome P450, ... | Authors: | Podgorski, M.N, Bruning, J.B, Bell, S.G. | Deposit date: | 2019-07-09 | Release date: | 2019-11-27 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Investigation of the requirements for efficient and selective cytochrome P450 monooxygenase catalysis across different reactions. J.Inorg.Biochem., 203, 2019
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6PQW
| The crystal structure of 3-methylbenzoate-bound CYP199A4 | Descriptor: | 3-methylbenzoic acid, CHLORIDE ION, Cytochrome P450, ... | Authors: | Podgorski, M.N, Bruning, J.B, Bell, S.G. | Deposit date: | 2019-07-10 | Release date: | 2019-11-27 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.679 Å) | Cite: | Investigation of the requirements for efficient and selective cytochrome P450 monooxygenase catalysis across different reactions. J.Inorg.Biochem., 203, 2019
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6Q2T
| 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 | Descriptor: | (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, ... | Authors: | Friggeri, L, Hargrove, T.Y, Wawrzak, Z, Lepesheva, G.I. | Deposit date: | 2019-08-08 | Release date: | 2019-11-13 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | 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
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7PQ1
| Ligand-free crystal structure of a staphylococcal orthologue of CYP134A1 | Descriptor: | Cytochrome P450 protein, GLYCEROL, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Snee, M, Levy, C, Leys, D, Katariya, M, Munro, A.W. | Deposit date: | 2021-09-15 | Release date: | 2022-09-21 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.46 Å) | Cite: | Crystal structure of a staphylococcal orthologue of CYP134A1 (CYPX) in complex with Cyclo-L-leucyl-L-leucine To Be Published
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6Q2C
| Domain-swapped dimer of Acanthamoeba castellanii CYP51 | Descriptor: | CHLORIDE ION, DI(HYDROXYETHYL)ETHER, Obtusifoliol 14alphademethylase, ... | Authors: | Sharma, V, Podust, L.M. | Deposit date: | 2019-08-07 | Release date: | 2020-10-21 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Domain-Swap Dimerization of Acanthamoeba castellanii CYP51 and a Unique Mechanism of Inactivation by Isavuconazole. Mol.Pharmacol., 98, 2020
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7Q89
| OleP mutant G92W in complex with 6DEB | Descriptor: | 6-DEOXYERYTHRONOLIDE B, Cytochrome P-450, FORMIC ACID, ... | Authors: | Savino, C, Montemiglio, L.C, Vallone, B, Exertier, C, Freda, I, Gugole, E. | Deposit date: | 2021-11-10 | Release date: | 2022-01-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Point Mutations at a Key Site Alter the Cytochrome P450 OleP Structural Dynamics. Biomolecules, 12, 2021
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7Q6X
| OleP mutant S240Y in complex with 6DEB | Descriptor: | 6-DEOXYERYTHRONOLIDE B, Cytochrome P-450, FORMIC ACID, ... | Authors: | Savino, C, Montemiglio, L.C, Vallone, B, Exertier, C, Freda, I, Gugole, E. | Deposit date: | 2021-11-09 | Release date: | 2022-01-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Point Mutations at a Key Site Alter the Cytochrome P450 OleP Structural Dynamics. Biomolecules, 12, 2021
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7Q6R
| OleP mutant E89Y in complex with 6DEB | Descriptor: | 6-DEOXYERYTHRONOLIDE B, Cytochrome P-450, FORMIC ACID, ... | Authors: | Savino, C, Montemiglio, L.C, Vallone, B, Exertier, C, Freda, I, Gugole, E. | Deposit date: | 2021-11-09 | Release date: | 2022-01-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.44 Å) | Cite: | Point Mutations at a Key Site Alter the Cytochrome P450 OleP Structural Dynamics. Biomolecules, 12, 2021
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7Q9E
| CYP106A1 | Descriptor: | COBALT (II) ION, Cytochrome P450, DI(HYDROXYETHYL)ETHER, ... | Authors: | Carius, Y, Hutter, M, Kiss, F, Bernhardt, R, Lancaster, C.R.D. | Deposit date: | 2021-11-12 | Release date: | 2022-10-19 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structural comparison of the cytochrome P450 enzymes CYP106A1 and CYP106A2 provides insight into their differences in steroid conversion. Febs Lett., 596, 2022
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7QAN
| Cytochrome P450 Enzyme AbyV | Descriptor: | 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, CHLORIDE ION, Cytochrome P450, ... | Authors: | Parnell, A.E, Back, C.R, Race, P.R. | Deposit date: | 2021-11-17 | Release date: | 2022-11-30 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | The Role of Cytochrome P450 AbyV in the Final Stages of Abyssomicin C Biosynthesis. Angew.Chem.Int.Ed.Engl., 62, 2023
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6OO9
| Human CYP3A4 bound to a drug mibefradil | Descriptor: | (1S,2S)-2-(2-{[3-(1H-benzimidazol-2-yl)propyl](methyl)amino}ethyl)-6-fluoro-1-(propan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl methoxyacetate, 1,2-ETHANEDIOL, Cytochrome P450 3A4, ... | Authors: | Sevrioukova, I.F. | Deposit date: | 2019-04-22 | Release date: | 2019-09-11 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structural Insights into the Interaction of Cytochrome P450 3A4 with Suicide Substrates: Mibefradil, Azamulin and 6',7'-Dihydroxybergamottin. Int J Mol Sci, 20, 2019
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4UVR
| Binding mode, selectivity and potency of N-indolyl-oxopyridinyl-4- amino-propanyl-based inhibitors targeting Trypanosoma cruzi CYP51 | Descriptor: | 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, ... | Authors: | 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. | Deposit date: | 2014-08-08 | Release date: | 2014-11-26 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | 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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4UYM
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4WPZ
| Crystal structure of cytochrome P450 CYP107W1 from Streptomyces avermitilis | Descriptor: | Cytochrome P450, POTASSIUM ION, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Kang, L.W, Kim, D.H, Pham, T.V, Han, S.H. | Deposit date: | 2014-10-21 | Release date: | 2015-04-22 | Last modified: | 2015-04-29 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Functional characterization of CYP107W1 from Streptomyces avermitilis and biosynthesis of macrolide oligomycin A. Arch.Biochem.Biophys., 575, 2015
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4WNT
| Human Cytochrome P450 2D6 Ajmalicine Complex | Descriptor: | Ajmalicine, Cytochrome P450 2D6, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Wang, A, Stout, C.D, Johnson, E.F. | Deposit date: | 2014-10-14 | Release date: | 2015-01-14 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Contributions of Ionic Interactions and Protein Dynamics to Cytochrome P450 2D6 (CYP2D6) Substrate and Inhibitor Binding. J.Biol.Chem., 290, 2015
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4WG2
| P411BM3-CIS T438S I263F regioselective C-H amination catalyst | Descriptor: | Bifunctional P-450/NADPH-P450 reductase, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION | Authors: | Hyster, T.K, Farwell, C.C, Buller, A.R, McIntosh, J.A, Arnold, F.H. | Deposit date: | 2014-09-17 | Release date: | 2014-11-05 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.66 Å) | Cite: | Enzyme-controlled nitrogen-atom transfer enables regiodivergent C-h amination. J.Am.Chem.Soc., 136, 2014
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4WNW
| Human Cytochrome P450 2D6 Thioridazine Complex | Descriptor: | 10-{2-[(2R)-1-methylpiperidin-2-yl]ethyl}-2-(methylsulfanyl)-10H-phenothiazine, Cytochrome P450 2D6, NICKEL (II) ION, ... | Authors: | Wang, A, Stout, C.D, Johnson, E.F. | Deposit date: | 2014-10-14 | Release date: | 2015-01-14 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3.299 Å) | Cite: | Contributions of Ionic Interactions and Protein Dynamics to Cytochrome P450 2D6 (CYP2D6) Substrate and Inhibitor Binding. J.Biol.Chem., 290, 2015
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4WQ0
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4WNV
| Human Cytochrome P450 2D6 Quinine Complex | Descriptor: | Cytochrome P450 2D6, GLYCEROL, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Wang, A, Stout, C.D, Johnson, E.F. | Deposit date: | 2014-10-14 | Release date: | 2015-01-14 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Contributions of Ionic Interactions and Protein Dynamics to Cytochrome P450 2D6 (CYP2D6) Substrate and Inhibitor Binding. J.Biol.Chem., 290, 2015
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4WPD
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4WMZ
| S. cerevisiae CYP51 complexed with fluconazole in the active site | Descriptor: | 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 | Authors: | Sagatova, A, Keniya, M.V, Wilson, R, Wilbanks, S.M, Monk, B.C, Tyndall, J.D.A. | Deposit date: | 2014-10-09 | Release date: | 2015-07-01 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Structural Insights into Binding of the Antifungal Drug Fluconazole to Saccharomyces cerevisiae Lanosterol 14 alpha-Demethylase. Antimicrob.Agents Chemother., 59, 2015
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5DYZ
| Crystal structure of Asp251Gly/Gln307His mutant of cytochrome P450 BM3 in complex with N-palmitoylglycine | Descriptor: | Bifunctional P-450/NADPH-P450 reductase, N-PALMITOYLGLYCINE, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Di Nardo, G, Dell'Angelo, V, Gilardi, G. | Deposit date: | 2015-09-25 | Release date: | 2016-01-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.967 Å) | Cite: | Subtle structural changes in the Asp251Gly/Gln307His P450 BM3 mutant responsible for new activity toward diclofenac, tolbutamide and ibuprofen. Arch.Biochem.Biophys., 602, 2016
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5E7Y
| Crystal structure of P450 BM3 heme domain M7 variant | Descriptor: | Bifunctional P-450/NADPH-P450 reductase, GLYCEROL, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Panneerselvm, S, Shehzad, A, Bocola, M, Mueller-Dieckmann, J, Schwaneberg, U. | Deposit date: | 2015-10-13 | Release date: | 2017-01-25 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structure of P450 BM3 heme domain M7 variant To Be Published
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5E58
| Crystal Structure Of Cytochrome P450 2B35 from Desert Woodrat Neotoma Lepida in complex with 4-(4-chlorophenyl)imidazole | Descriptor: | 4-(4-CHLOROPHENYL)IMIDAZOLE, 5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE, Cytochrome P450 family 2 subfamily B, ... | Authors: | Shah, M.B, Stout, C.D, Halpert, J.R. | Deposit date: | 2015-10-08 | Release date: | 2016-02-10 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure-Function Analysis of Mammalian CYP2B Enzymes Using 7-Substituted Coumarin Derivatives as Probes: Utility of Crystal Structures and Molecular Modeling in Understanding Xenobiotic Metabolism. Mol.Pharmacol., 89, 2016
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5EAF
| Saccharomyces cerevisiae CYP51 complexed with the plant pathogen inhibitor Fluquinconazole | Descriptor: | 3-(2,4-dichlorophenyl)-6-fluoranyl-2-(1,2,4-triazol-1-yl)quinazolin-4-one, Lanosterol 14-alpha demethylase, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Tyndall, J.D.A, Sabherwal, M, Sagatova, A.A, Keniya, M.V, Wilson, R.K, Woods, M.V, Monk, B.C. | Deposit date: | 2015-10-16 | Release date: | 2016-02-10 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Structural and Functional Elucidation of Yeast Lanosterol 14 alpha-Demethylase in Complex with Agrochemical Antifungals. PLoS ONE, 11, 2016
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