8SO2
 
 | | Human CYP3A4 bound to a substrate | | Descriptor: | CAFFEINE, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2023-04-28 | | Release date: | 2023-08-02 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Interaction of CYP3A4 with caffeine: First insights into multiple substrate binding.
J.Biol.Chem., 299, 2023
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8SO1
 | | Human CYP3A4 bound to three caffeine molecules | | Descriptor: | CAFFEINE, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2023-04-28 | | Release date: | 2023-08-02 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Interaction of CYP3A4 with caffeine: First insights into multiple substrate binding.
J.Biol.Chem., 299, 2023
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8SG5
 | | Cytochrome P450 (CYP) 3A5 crystallized with clotrimazole | | Descriptor: | 1-[(2-CHLOROPHENYL)(DIPHENYL)METHYL]-1H-IMIDAZOLE, Cytochrome P450 3A5, DODECYL NONA ETHYLENE GLYCOL ETHER, ... | | Authors: | Hsu, M.H, Johnson, E.F. | | Deposit date: | 2023-04-11 | | Release date: | 2023-10-11 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Differential Effects of Clotrimazole on X-Ray Crystal Structures of Human Cytochromes P450 3A5 and 3A4.
Drug Metab.Dispos., 51, 2023
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8SPD
 | | Cytochrome P450 (CYP) 3A4 crystallized with clotrimazole | | Descriptor: | 1-[(2-CHLOROPHENYL)(DIPHENYL)METHYL]-1H-IMIDAZOLE, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Hsu, M.H, Johnson, E.F. | | Deposit date: | 2023-05-02 | | Release date: | 2023-10-11 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Differential Effects of Clotrimazole on X-Ray Crystal Structures of Human Cytochromes P450 3A5 and 3A4.
Drug Metab.Dispos., 51, 2023
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8SPC
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6OOB
 | | Human CYP3A4 bound to a suicide substrate | | Descriptor: | 4-{[(2Z,6S)-6,7-dihydroxy-3,7-dimethyloct-2-en-1-yl]oxy}-7H-furo[3,2-g][1]benzopyran-7-one, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2019-04-22 | | Release date: | 2019-09-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.202 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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6OOW
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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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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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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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6PRR
 | | The crystal structure of 3-methylaminobenzoate-bound CYP199A4 | | Descriptor: | 3-(methylamino)benzoic acid, CHLORIDE ION, Cytochrome P450, ... | | Authors: | Podgorski, M.N, Bruning, J.B, Bell, S.G. | | Deposit date: | 2019-07-11 | | Release date: | 2019-11-27 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.67 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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6PQ6
 | | The crystal structure of 3-methoxybenzoate-bound CYP199A4 | | Descriptor: | 3-methoxybenzoic acid, CHLORIDE ION, Cytochrome P450, ... | | Authors: | Podgorski, M.N, Bell, S.G, Bruning, J.B. | | Deposit date: | 2019-07-08 | | Release date: | 2019-11-27 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.658 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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6PQS
 | | The crystal structure of 4-methylbenzoate-bound CYP199A4 | | Descriptor: | 4-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 (1.6 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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6PRS
 | | The crystal structure of 3-ethoxybenzoate-bound CYP199A4 | | Descriptor: | 3-ethoxybenzoic acid, CHLORIDE ION, Cytochrome P450, ... | | Authors: | Podgorski, M.N, Bruning, J.B, Bell, S.G. | | Deposit date: | 2019-07-11 | | Release date: | 2019-11-27 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.373 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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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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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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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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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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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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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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