9MS1
 
 | | Crystal structure of human CYP3A4 in complex with SJYHJ-111 | | Descriptor: | Cytochrome P450 3A4, N'-(2-chlorophenyl)-N-[(3-hydroxyphenyl)methyl]-N-[(2P)-2-(1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]urea, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Jingheng, W, Nithianantham, S, Miller, D.J, Chen, T. | | Deposit date: | 2025-01-09 | | Release date: | 2025-04-16 | | Last modified: | 2025-04-23 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | Decoding the selective chemical modulation of CYP3A4.
Nat Commun, 16, 2025
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5G5J
 | | Crystal structure of human CYP3A4 bound to metformin | | Descriptor: | CYTOCHROME P450 3A4, Metformin, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Sevrioukova, I. | | Deposit date: | 2016-05-25 | | Release date: | 2017-06-07 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Heme Binding Biguanides Target Cytochrome P450-Dependent Cancer Cell Mitochondria.
Cell Chem Biol, 24, 2017
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9BBB
 | | Human CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, cobicistat | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2024-04-05 | | Release date: | 2024-07-03 | | Last modified: | 2025-01-15 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Interaction of CYP3A4 with the inhibitor cobicistat: Structural and mechanistic insights and comparison with ritonavir.
Arch.Biochem.Biophys., 758, 2024
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2V0M
 | | Crystal structure of human P450 3A4 in complex with ketoconazole | | Descriptor: | 1-ACETYL-4-(4-{[(2S,4R)-2-(2,4-DICHLOROPHENYL)-2-(1H-IMIDAZOL-1-YLMETHYL)-1,3-DIOXOLAN-4-YL]METHOXY}PHENYL)PIPERAZINE, CYTOCHROME P450 3A4, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Sjogren, T, Ekroos, M. | | Deposit date: | 2007-05-15 | | Release date: | 2007-06-26 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural Basis for Ligand Promiscuity in Cytochrome P450 3A4
Proc.Natl.Acad.Sci.USA, 103, 2006
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2J0D
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4NY4
 | | Crystal structure of CYP3A4 in complex with an inhibitor | | Descriptor: | (8R)-3,3-difluoro-8-[4-fluoro-3-(pyridin-3-yl)phenyl]-8-(4-methoxy-3-methylphenyl)-2,3,4,8-tetrahydroimidazo[1,5-a]pyrimidin-6-amine, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Branden, G, Sjogren, T, Xue, Y. | | Deposit date: | 2013-12-10 | | Release date: | 2014-08-13 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Structure-based ligand design to overcome CYP inhibition in drug discovery projects.
Drug Discov Today, 19, 2014
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9GK1
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5TE8
 | | Crystal structure of the midazolam-bound human CYP3A4 | | Descriptor: | 8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Sevrioukova, I, Poulos, T. | | Deposit date: | 2016-09-20 | | Release date: | 2016-12-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural basis for regiospecific midazolam oxidation by human cytochrome P450 3A4.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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3NXU
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7KVS
 | | Human CYP3A4 bound to an inhibitor | | Descriptor: | 1,2-ETHANEDIOL, Cytochrome P450 3A4, GLYCEROL, ... | | Authors: | Sevrioukova, I. | | Deposit date: | 2020-11-28 | | Release date: | 2021-01-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Rational Design of CYP3A4 Inhibitors: A One-Atom Linker Elongation in Ritonavir-Like Compounds Leads to a Marked Improvement in the Binding Strength.
Int J Mol Sci, 22, 2021
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1TQN
 | | Crystal Structure of Human Microsomal P450 3A4 | | Descriptor: | PROTOPORPHYRIN IX CONTAINING FE, cytochrome P450 3A4 | | Authors: | Yano, J.K, Wester, M.R, Schoch, G.A, Griffin, K.J, Stout, C.D, Johnson, E.F. | | Deposit date: | 2004-06-17 | | Release date: | 2004-07-27 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | The Structure of Human Microsomal Cytochrome P450 3A4 Determined by X-ray Crystallography to 2.05-A Resolution
J.Biol.Chem., 279, 2004
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3TJS
 | | Crystal Structure of the complex between human cytochrome P450 3A4 and desthiazolylmethyloxycarbonyl ritonavir | | Descriptor: | Cytochrome P450 3A4, N-[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]-N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-L-valinamide, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Sevrioukova, I.F, Poulos, T.L. | | Deposit date: | 2011-08-24 | | Release date: | 2012-03-07 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Interaction of human cytochrome P4503A4 with ritonavir analogs.
Arch.Biochem.Biophys., 520, 2012
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5A1R
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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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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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5A1P
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7UAZ
 | | Crystal structure of human CYP3A4 with the caged inhibitor | | Descriptor: | (N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-{[(pyridin-3-yl)methyl]sulfanyl}propanamide)bis[2-(pyridin-2-yl-kappaN)phenyl-kappaC~1~]iridium, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2022-03-14 | | Release date: | 2022-08-31 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Ir(III)-Based Agents for Monitoring the Cytochrome P450 3A4 Active Site Occupancy.
Inorg.Chem., 61, 2022
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7UAY
 | | Crystal structure of human CYP3A4 with the caged inhibitor | | Descriptor: | (N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-{[(pyridin-3-yl)methyl]sulfanyl}propanamide)bis[2-(quinolin-2-yl-kappaN)phenyl-kappaC~1~]iridium, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2022-03-14 | | Release date: | 2022-08-31 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | Ir(III)-Based Agents for Monitoring the Cytochrome P450 3A4 Active Site Occupancy.
Inorg.Chem., 61, 2022
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3UA1
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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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1W0E
 | | Crystal structure of human cytochrome P450 3A4 | | Descriptor: | CYTOCHROME P450 3A4, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Williams, P.A, Cosme, J, Vinkovic, D.M, Ward, A, Angove, H.C, Day, P.J, Vonrhein, C, Tickle, I.J, Jhoti, H. | | Deposit date: | 2004-06-03 | | Release date: | 2004-07-22 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal Structures of Human Cytochrome P450 3A4 Bound to Metyrapone and Progesterone
Science, 305, 2004
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1W0G
 | | Crystal structure of human cytochrome P450 3A4 | | Descriptor: | CYTOCHROME P450 3A4, METYRAPONE, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Williams, P.A, Cosme, J, Vinkovic, D.M, Ward, A, Angove, H.C, Day, P.J, Vonrhein, C, Tickle, I.J, Jhoti, H. | | Deposit date: | 2004-06-03 | | Release date: | 2004-07-22 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.73 Å) | | Cite: | Crystal Structures of Human Cytochrome P450 3A4 Bound to Metyrapone and Progesterone
Science, 305, 2004
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1W0F
 | | Crystal structure of human cytochrome P450 3A4 | | Descriptor: | CYTOCHROME P450 3A4, PROGESTERONE, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Williams, P.A, Cosme, J, Vinkovic, D.M, Ward, A, Angove, H.C, Day, P.J, Vonrhein, C, Tickle, I.J, Jhoti, H. | | Deposit date: | 2004-06-03 | | Release date: | 2004-07-22 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Crystal Structures of Human Cytochrome P450 3A4 Bound to Metyrapone and Progesterone
Science, 305, 2004
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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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