8Q6Y
 
 | | Crystal structure of Cytochrome P450 GymB5 from Streptomyces katrae in complex with cYY and Hypoxanthine | | 分子名称: | (3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione, 1,2-ETHANEDIOL, Cytochrome P450, ... | | 著者 | Freytag, J, Mueller, J.M, Stehle, T, Zocher, G. | | 登録日 | 2023-08-15 | | 公開日 | 2024-06-26 | | 実験手法 | X-RAY DIFFRACTION (1.81 Å) | | 主引用文献 | Intramolecular Coupling and Nucleobase Transfer - How Cytochrome P450 Enzymes GymBx Establish Their Chemoselectivity
Chemcatchem, 16, 2024
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8SS0
 | | Human sterol 14 alpha-demethylase (CYP51) in complex with the reaction intermediate 14 alpha-aldehyde dihydrolanosterol | | 分子名称: | 3beta-hydroxy-10alpha,13alpha-lanosta-8,24-dien-30-al, Lanosterol 14-alpha demethylase, PROTOPORPHYRIN IX CONTAINING FE | | 著者 | Hargrove, T.Y, Wawrzak, Z, Guengerich, F.P, Lepesheva, G.I. | | 登録日 | 2023-05-08 | | 公開日 | 2024-01-17 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | Oxygen-18 Labeling Reveals a Mixed Fe-O Mechanism in the Last Step of Cytochrome P450 51 Sterol 14 alpha-Demethylation.
Angew.Chem.Int.Ed.Engl., 63, 2024
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7LES
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7LYX
 | | Crystal structure of human CYP8B1 in complex with (S)-tioconazole | | 分子名称: | (S)-Tioconazole, 7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase, GLYCEROL, ... | | 著者 | Liu, J, Scott, E.E. | | 登録日 | 2021-03-08 | | 公開日 | 2022-08-17 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | The structure and characterization of human cytochrome P450 8B1 supports future drug design for nonalcoholic fatty liver disease and diabetes.
J.Biol.Chem., 298, 2022
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8SWL
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8QRD
 | | OleP in complex with testosterone in high salt crystallization conditions | | 分子名称: | Cytochrome P-450, FORMIC ACID, PROTOPORPHYRIN IX CONTAINING FE, ... | | 著者 | Fata, F, Costanzo, A, Freda, I, Gugole, E, Bulfaro, G, Barbizzi, L, Di Renzo, M, Savino, C, Vallone, B, Montemiglio, L.C. | | 登録日 | 2023-10-06 | | 公開日 | 2024-07-03 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | OleP in complex with testosterone in high salt crystallization conditions
To Be Published
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7LS4
 | | Co-complex CYP46A1 with 9129 (1b) | | 分子名称: | Cholesterol 24-hydroxylase, PROTOPORPHYRIN IX CONTAINING FE, [5,5-dimethyl-3-(2-methylphenyl)-4~{H}-pyrazol-1-yl]-pyridin-4-yl-methanone | | 著者 | Lane, W, Yano, J. | | 登録日 | 2021-02-17 | | 公開日 | 2021-08-25 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | Discovery of Soticlestat, a Potent and Selective Inhibitor for Cholesterol 24-Hydroxylase (CH24H).
J.Med.Chem., 64, 2021
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7LAD
 | | Clobetasol propionate bound to CYP3A5 | | 分子名称: | Clobetasol propionate, Cytochrome P450 3A5, PROTOPORPHYRIN IX CONTAINING FE | | 著者 | Buchman, C.D, Miller, D, Wang, J, Jayaraman, S, Chen, T. | | 登録日 | 2021-01-06 | | 公開日 | 2021-10-27 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | | 主引用文献 | Unraveling the Structural Basis of Selective Inhibition of Human Cytochrome P450 3A5.
J.Am.Chem.Soc., 143, 2021
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7MK8
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7M8V
 | | Human CYP11B2 in complex with LCI699 | | 分子名称: | 4-[(4R,5R)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile, Cytochrome P450 11B2, mitochondrial, ... | | 著者 | Scott, E.E, Brixius-Anderko, S. | | 登録日 | 2021-03-30 | | 公開日 | 2021-06-16 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (3.08 Å) | | 主引用文献 | Aldosterone Synthase Structure With Cushing Disease Drug LCI699 Highlights Avenues for Selective CYP11B Drug Design.
Hypertension, 78, 2021
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8TWU
 | | Crystal structure of Cytochrome P450 AspB bound to N1-methylated cyclo-L-Trp-L-Pro | | 分子名称: | (3S,5S,8aS)-3-[(1-methyl-1H-indol-3-yl)methyl]hexahydropyrrolo[1,2-a]pyrazine-1,4-dione, Cytochrome P450 AspB, PROTOPORPHYRIN IX CONTAINING FE, ... | | 著者 | Gering, H.E, Li, X, Tang, H, Swartz, P.D, Chang, W.-C, Makris, T.M. | | 登録日 | 2023-08-21 | | 公開日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.84 Å) | | 主引用文献 | A Ferric-Superoxide Intermediate Initiates P450-Catalyzed Cyclic Dipeptide Dimerization.
J.Am.Chem.Soc., 145, 2023
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7KCS
 | | The crystal structure of 4-vinylbenzoate-bound wild-type CYP199A4 | | 分子名称: | 4-ethenylbenzoic acid, CHLORIDE ION, Cytochrome P450, ... | | 著者 | Coleman, T, Bruning, J.B, Bell, S.G. | | 登録日 | 2020-10-07 | | 公開日 | 2021-05-19 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.773 Å) | | 主引用文献 | Understanding the Mechanistic Requirements for Efficient and Stereoselective Alkene Epoxidation by a Cytochrome P450 Enzyme
Acs Catalysis, 11, 2021
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8TNK
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7KSA
 | | Crystal structure of human CYP3A4 with the caged inhibitor | | 分子名称: | (tert-butyl {1-[(1-oxo-3-phenyl-1-{[3-(pyridin-3-yl-kappaN)prop-1-en-1-yl]amino}propan-2-yl)sulfanyl]-3-phenylpropan-2-yl}carbamate)(6,6'-dimethyl-2,2'-bipyridine-kappa~2~N~1~,N~1'~)(1~2~,2~2~:2~6~,3~2~-terpyridine-kappa~3~N~1^{1~},N~2^{1~},N~3^{1~})ruthenium, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE | | 著者 | Sevrioukova, I.S. | | 登録日 | 2020-11-21 | | 公開日 | 2021-06-02 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Photosensitive Ru(II) Complexes as Inhibitors of the Major Human Drug Metabolizing Enzyme CYP3A4.
J.Am.Chem.Soc., 143, 2021
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7KS8
 | | Crystal structure of human CYP3A4 with the caged inhibitor | | 分子名称: | (tert-butyl {1-[(3-oxo-3-{[(pyridin-3-yl-kappaN)methyl]amino}propyl)sulfanyl]-3-phenylpropan-2-yl}carbamate)(6,6'-dimethyl-2,2'-bipyridine-kappa~2~N~1~,N~1'~)(1~2~,2~2~:2~6~,3~2~-terpyridine-kappa~3~N~1^{1~},N~2^{1~},N~3^{1~})ruthenium, Cytochrome P450 3A4, GLYCEROL, ... | | 著者 | Sevrioukova, I.S. | | 登録日 | 2020-11-21 | | 公開日 | 2021-06-02 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Photosensitive Ru(II) Complexes as Inhibitors of the Major Human Drug Metabolizing Enzyme CYP3A4.
J.Am.Chem.Soc., 143, 2021
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8U3N
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8UKZ
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8U2M
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7LXL
 | | Crystal structure of human CYP3A4 bound to the testosterone dimer | | 分子名称: | 17alpha-hydroxy-7alpha-[(2Z)-4-(17beta-hydroxy-3-oxo-8alpha-androst-4-en-7beta-yl)but-2-en-1-yl]-8alpha,10alpha,13alpha,14beta-androst-4-en-3-one, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE | | 著者 | Sevrioukova, I.F. | | 登録日 | 2021-03-04 | | 公開日 | 2021-04-28 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | | 主引用文献 | Innovative C 2 -symmetric testosterone and androstenedione dimers: Design, synthesis, biological evaluation on prostate cancer cell lines and binding study to recombinant CYP3A4.
Eur.J.Med.Chem., 220, 2021
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5A5I
 | | Cytochrome 2C9 P450 inhibitor complex | | 分子名称: | CYTOCHROME P450 2C9, N-[4-(3-chloranyl-4-cyano-phenoxy)cyclohexyl]-1,1,1-tris(fluoranyl)methanesulfonamide, PROTOPORPHYRIN IX CONTAINING FE | | 著者 | Skerratt, S.E, de Groot, M.J, Phillips, C. | | 登録日 | 2015-06-18 | | 公開日 | 2016-08-24 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Discovery of a Novel Binding Pocket for Cyp 2C9 Inhibitors: Crystallography, Pharmacophore Modelling and Inhibitor Sar.
Med.Chem.Comm., 7, 2016
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5B2W
 | | Crystal Structure of P450BM3 with N-perfluorododecanoyl-L-tryptophan | | 分子名称: | (2~{S})-3-(1~{H}-indol-3-yl)-2-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosakis(fluoranyl)dodecanoylamino]propanoic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, PROTOPORPHYRIN IX CONTAINING FE | | 著者 | Cong, Z, Shoji, O, Kasai, C, Sugimoto, H, Shiro, Y, Watanabe, Y. | | 登録日 | 2016-02-03 | | 公開日 | 2017-02-08 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Crystal Structure of P450BM3 with decoy molecules
to be published
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5BV5
 | | Structure of CYP119 with T213A and C317H mutations | | 分子名称: | 4-PHENYL-1H-IMIDAZOLE, Cytochrome P450 119, PHOSPHATE ION, ... | | 著者 | Buller, A.R, Heel, T, McIntosh, J.A, Arnold, F.H. | | 登録日 | 2015-06-04 | | 公開日 | 2016-02-03 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Structural Adaptability Facilitates Histidine Heme Ligation in a Cytochrome P450.
J.Am.Chem.Soc., 137, 2015
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5TFT
 | | Structure of cytochrome P450 2D6 (CYP2D6) BACE1 inhibitor complex | | 分子名称: | (4S)-4-[2,4-difluoro-5-({[1-(trifluoromethyl)cyclopropyl]amino}methyl)phenyl]-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine, Cytochrome P450 2D6, PROTOPORPHYRIN IX CONTAINING FE, ... | | 著者 | Hsu, M.H, Johnson, E.F. | | 登録日 | 2016-09-26 | | 公開日 | 2017-01-11 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.71 Å) | | 主引用文献 | Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging Gly230 without an Anilide Functionality.
J. Med. Chem., 60, 2017
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5U6W
 | | The crystal structure of 4-methylaminobenzoate-bound CYP199A4 | | 分子名称: | 4-(methylamino)benzoic acid, CHLORIDE ION, Cytochrome P450, ... | | 著者 | Coleman, T, Bruning, J.B, Bell, S.G. | | 登録日 | 2016-12-09 | | 公開日 | 2018-06-13 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.644 Å) | | 主引用文献 | Cytochrome P450 CYP199A4 from Rhodopseudomonas palustris Catalyzes Heteroatom Dealkylations, Sulfoxidation, and Amide and Cyclic Hemiacetal Formation
Acs Catalysis, 8, 2018
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5UDA
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