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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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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4WNU
 | | Human Cytochrome P450 2D6 Quinidine Complex | | Descriptor: | Cytochrome P450 2D6, DIMETHYL SULFOXIDE, GLYCEROL, ... | | 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 (2.26 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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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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4WQJ
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4XE3
 | | OleP, the cytochrome P450 epoxidase from Streptomyces antibioticus involved in Oleandomycin biosynthesis: functional analysis and crystallographic structure in complex with clotrimazole. | | Descriptor: | 1-[(2-CHLOROPHENYL)(DIPHENYL)METHYL]-1H-IMIDAZOLE, Cytochrome P-450, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Montemiglio, L.C, Parisi, G, Scaglione, A, Savino, C, Vallone, B. | | Deposit date: | 2014-12-22 | | Release date: | 2015-11-04 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Functional analysis and crystallographic structure of clotrimazole bound OleP, a cytochrome P450 epoxidase from Streptomyces antibioticus involved in oleandomycin biosynthesis.
Biochim.Biophys.Acta, 1860, 2015
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6OOW
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6OOA
 | | Human CYP3A4 bound to a drug substrate | | Descriptor: | (3aS,4R,5S,6R,8R,9R,9aR,10R)-6-ethyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta[8]annulen-8-yl [(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetate, Cytochrome P450 3A4, GLYCEROL, ... | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2019-04-22 | | Release date: | 2019-09-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.52 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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6OOX
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6O5Y
 | | Structure of Human Cytochrome P450 1A1 with 5-amino-N-(5-((4R,5R)-4-amino-5-fluoroazepan-1-yl)-1-methyl-1H-pyrazol-4-yl)-2-(2,6-difluorophenyl)thiazole-4-carboxamide) | | Descriptor: | 5-amino-N-{5-[(4R,5R)-4-amino-5-fluoroazepan-1-yl]-1-methyl-1H-pyrazol-4-yl}-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide, Cytochrome P450 1A1, NITRATE ION, ... | | Authors: | Bart, A.G, Scott, E.E. | | Deposit date: | 2019-03-04 | | Release date: | 2019-12-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.17 Å) | | Cite: | Human Cytochrome P450 1A1 Adapts Active Site for Atypical Nonplanar Substrate.
Drug Metab.Dispos., 48, 2020
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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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6M4P
 | | Cytochrome P450 monooxygenase StvP2 substrate-bound structure | | Descriptor: | 6-methoxy-streptovaricin C, Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Sun, G, Hu, C, Mei, Q, Luo, M, Chen, X, Li, Z, Liu, Y, Deng, Z, Zhang, Z, Sun, Y. | | Deposit date: | 2020-03-08 | | Release date: | 2020-08-12 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Uncovering the cytochrome P450-catalyzed methylenedioxy bridge formation in streptovaricins biosynthesis.
Nat Commun, 11, 2020
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6MA6
 | | Human CYP3A4 bound to an inhibitor metyrapone | | Descriptor: | 1,2-ETHANEDIOL, Cytochrome P450 3A4, GLYCEROL, ... | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2018-08-26 | | Release date: | 2019-01-16 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.182 Å) | | Cite: | Interaction of Human Drug-Metabolizing CYP3A4 with Small Inhibitory Molecules.
Biochemistry, 58, 2019
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6MA7
 | | Human CYP3A4 bound to an inhibitor fluconazole | | Descriptor: | 1,2-ETHANEDIOL, 2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL, Cytochrome P450 3A4, ... | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2018-08-26 | | Release date: | 2019-01-16 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Interaction of Human Drug-Metabolizing CYP3A4 with Small Inhibitory Molecules.
Biochemistry, 58, 2019
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3GPH
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6LY4
 | | The crystal structure of the BM3 mutant LG-23 in complex with testosterone | | Descriptor: | 1,2-ETHANEDIOL, Bifunctional cytochrome P450/NADPH--P450 reductase, IMIDAZOLE, ... | | Authors: | Peng, Y, Chen, J, Zhou, J, Li, A, ReetZ, M.T. | | Deposit date: | 2020-02-13 | | Release date: | 2020-04-29 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Regio- and Stereoselective Steroid Hydroxylation at C7 by Cytochrome P450 Monooxygenase Mutants.
Angew.Chem.Int.Ed.Engl., 59, 2020
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6M4S
 | | Crystal Structure Analysis of the cytochrome P450 CYP-Sb21 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CALCIUM ION, Cytochrome P450 hydroxylase sb21, ... | | Authors: | Li, F.W, Li, S.Y. | | Deposit date: | 2020-03-09 | | Release date: | 2021-02-03 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure-guided manipulation of the regioselectivity of the cyclosporine A hydroxylase CYP-sb21 from Sebekia benihana .
Synth Syst Biotechnol, 5, 2020
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6M7X
 | | Structure of human CYP11B1 in complex with fadrozole | | Descriptor: | 4-[(5S)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl]benzonitrile, Cytochrome P450 11B1, mitochondrial, ... | | Authors: | Scott, E.E, Brixius-Anderko, S. | | Deposit date: | 2018-08-21 | | Release date: | 2018-11-21 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.095 Å) | | Cite: | Structure of human cortisol-producing cytochrome P450 11B1 bound to the breast cancer drug fadrozole provides insights for drug design.
J. Biol. Chem., 294, 2019
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3HF2
 | | Crystal structure of the I401P mutant of cytochrome P450 BM3 | | Descriptor: | Bifunctional P-450/NADPH-P450 reductase, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Yang, W, Whitehouse, C.J.C, Bell, S.G, Bartlam, M, Wong, L.L, Rao, Z. | | Deposit date: | 2009-05-10 | | Release date: | 2009-06-30 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | A Highly Active Single-Mutation Variant of P450(BM3) (CYP102A1)
Chembiochem, 10, 2009
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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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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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3IBD
 | | Crystal structure of a cytochrome P450 2B6 genetic variant in complex with the inhibitor 4-(4-chlorophenyl)imidazole | | Descriptor: | 4-(4-CHLOROPHENYL)IMIDAZOLE, 5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE, Cytochrome P450 2B6, ... | | Authors: | Gay, S.C, Sun, L, Talakad, J.C, Shah, M.B, Stout, D.C, Halpert, J.R. | | Deposit date: | 2009-07-15 | | Release date: | 2010-01-19 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of a cytochrome P450 2B6 genetic variant in complex with the inhibitor 4-(4-chlorophenyl)imidazole at 2.0-A resolution.
Mol.Pharmacol., 77, 2010
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3IVY
 | | Crystal structure of Mycobacterium tuberculosis cytochrome P450 CYP125, p212121 crystal form | | Descriptor: | Cytochrome P450 CYP125, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | McLean, K.J, Levy, C, Munro, A.W, Leys, D. | | Deposit date: | 2009-09-02 | | Release date: | 2009-11-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.352 Å) | | Cite: | The Structure of Mycobacterium tuberculosis CYP125: molecular basis for cholesterol binding in a P450 needed for host infection.
J.Biol.Chem., 284, 2009
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3IW2
 | | Crystal structure of Mycobacterium tuberculosis cytochrome P450 CYP125 in complex with econazole | | Descriptor: | 4-[(2R)-2-[(4-chlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole, Cytochrome P450 CYP125, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | McLean, K.J, Levy, C, Munro, A.W, Leys, D. | | Deposit date: | 2009-09-02 | | Release date: | 2009-11-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | The Structure of Mycobacterium tuberculosis CYP125: molecular basis for cholesterol binding in a P450 needed for host infection.
J.Biol.Chem., 284, 2009
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