7KVK
 
 | | Human CYP3A4 bound to an inhibitor | | 分子名称: | 1,2-ETHANEDIOL, Cytochrome P450 3A4, GLYCEROL, ... | | 著者 | Sevrioukova, I. | | 登録日 | 2020-11-28 | | 公開日 | 2021-01-20 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.55 Å) | | 主引用文献 | 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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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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4WMZ
 | | S. cerevisiae CYP51 complexed with fluconazole in the active site | | 分子名称: | 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 | | 著者 | Sagatova, A, Keniya, M.V, Wilson, R, Wilbanks, S.M, Monk, B.C, Tyndall, J.D.A. | | 登録日 | 2014-10-09 | | 公開日 | 2015-07-01 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | 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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6MA6
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6MA8
 | | Human CYP3A4 bound to PMSF | | 分子名称: | 1,2-ETHANEDIOL, Cytochrome P450 3A4, DIMETHYL SULFOXIDE, ... | | 著者 | Sevrioukova, I.F. | | 登録日 | 2018-08-26 | | 公開日 | 2019-01-16 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.83 Å) | | 主引用文献 | 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 | | 分子名称: | 1,2-ETHANEDIOL, 2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL, Cytochrome P450 3A4, ... | | 著者 | Sevrioukova, I.F. | | 登録日 | 2018-08-26 | | 公開日 | 2019-01-16 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.09 Å) | | 主引用文献 | Interaction of Human Drug-Metabolizing CYP3A4 with Small Inhibitory Molecules.
Biochemistry, 58, 2019
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8SO2
 | | Human CYP3A4 bound to a substrate | | 分子名称: | CAFFEINE, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE | | 著者 | Sevrioukova, I.F. | | 登録日 | 2023-04-28 | | 公開日 | 2023-08-02 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | | 主引用文献 | 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 | | 分子名称: | CAFFEINE, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE | | 著者 | Sevrioukova, I.F. | | 登録日 | 2023-04-28 | | 公開日 | 2023-08-02 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | Interaction of CYP3A4 with caffeine: First insights into multiple substrate binding.
J.Biol.Chem., 299, 2023
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6GEO
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6GEQ
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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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8JRL
 | | Crystal structure of P450 TleB with an indole alkaloid | | 分子名称: | (2~{S})-~{N}-[(2~{S})-1-(4-fluoranyl-1~{H}-indol-3-yl)-3-oxidanyl-propan-2-yl]-3-methyl-2-sulfanyl-butanamide, Cytochrome P-450, PROTOPORPHYRIN IX CONTAINING FE | | 著者 | Wang, J, Yan, W.P. | | 登録日 | 2023-06-17 | | 公開日 | 2024-04-17 | | 実験手法 | X-RAY DIFFRACTION (2.07 Å) | | 主引用文献 | Regulation of P450 TleB catalytic flow for the synthesis of sulfur-containing indole alkaloids by substrate structure-directed strategy. and protein engineering.
Sci China Chem, 66, 2023
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5OG9
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6UPG
 | | Crystal structure of Mycobacterium tuberculosis CYP121 in complex with cYF-4-OMe | | 分子名称: | (3~{S},6~{S})-3-[(4-hydroxyphenyl)methyl]-6-[(4-methoxyphenyl)methyl]piperazine-2,5-dione, Mycocyclosin synthase, PROTOPORPHYRIN IX CONTAINING FE | | 著者 | Nguyen, R.C.D, Yang, Y, Liu, A. | | 登録日 | 2019-10-17 | | 公開日 | 2020-04-29 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.393 Å) | | 主引用文献 | Substrate-Assisted Hydroxylation and O-Demethylation in the Peroxidase-like Cytochrome P450 Enzyme CYP121
Acs Catalysis, 10, 2020
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6UPI
 | | Crystal structure of Mycobacterium tuberculosis CYP121 bound with a hydroxylated intermediate of cYF-4-OMe | | 分子名称: | (3S,6S)-3-{[4-(hydroxymethoxy)phenyl]methyl}-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione, Mycocyclosin synthase, PROTOPORPHYRIN IX CONTAINING FE | | 著者 | Nguyen, R.C.D, Yang, Y, Liu, A. | | 登録日 | 2019-10-17 | | 公開日 | 2020-04-29 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.808 Å) | | 主引用文献 | Substrate-Assisted Hydroxylation and O-Demethylation in the Peroxidase-like Cytochrome P450 Enzyme CYP121
Acs Catalysis, 10, 2020
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7E7F
 | | Human CYP11B1 mutant in complex with metyrapone | | 分子名称: | CHOLIC ACID, Cytochrome P450 11B1, mitochondrial, ... | | 著者 | Mukai, K, Sugimoto, H, Reiko, S, Matsuura, T, Hishiki, T, Kagawa, N. | | 登録日 | 2021-02-26 | | 公開日 | 2022-01-05 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Spatially restricted substrate-binding site of cortisol-synthesizing CYP11B1 limits multiple hydroxylations and hinders aldosterone synthesis.
Curr Res Struct Biol, 3, 2021
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7M8I
 | | Human CYP11B2 and human adrenodoxin in complex with fadrozole | | 分子名称: | 4-[(5R)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl]benzonitrile, Adrenodoxin, Cytochrome P450 11B2, ... | | 著者 | Scott, E.E, Brixius-Anderko, S. | | 登録日 | 2021-03-29 | | 公開日 | 2021-05-26 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.94 Å) | | 主引用文献 | Structural and functional insights into aldosterone synthase interaction with its redox partner protein adrenodoxin.
J.Biol.Chem., 296, 2021
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7RYX
 | | S. CEREVISIAE CYP51 COMPLEXED WITH VT-1129 | | 分子名称: | (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1H-tetrazol-1-yl)-1-{5-[4-(trifluoromethoxy)phenyl]pyridin-2-yl}propan-2-ol, Lanosterol 14-alpha demethylase, PROTOPORPHYRIN IX CONTAINING FE | | 著者 | Ruma, Y.N, Sagatova, A, Keniya, M.V, Tyndall, J.D, Monk, B.C. | | 登録日 | 2021-08-26 | | 公開日 | 2021-09-08 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Characterisation of Candida parapsilosis CYP51 as a Drug Target Using Saccharomyces cerevisiae as Host.
J Fungi, 8, 2022
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8QZF
 | | Heme-domain BM3 mutant T268E | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Bifunctional cytochrome P450/NADPH--P450 reductase, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Opperman, D.J, Ebrecht, A.C, Aschenbrenner, J.C. | | 登録日 | 2023-10-27 | | 公開日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Revisiting strategies and their combinatorial effect for introducing peroxygenase activity in CYP102A1 (P450BM3)
Mol Catal, 557, 2024
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8QZE
 | | Heme-domain BM3 variant 21B3_F87V-A328F | | 分子名称: | Bifunctional cytochrome P450/NADPH--P450 reductase, GLYCEROL, IMIDAZOLE, ... | | 著者 | Opperman, D.J, Ebrecht, A.C, Aschenbrenner, J.C. | | 登録日 | 2023-10-27 | | 公開日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.87 Å) | | 主引用文献 | Revisiting strategies and their combinatorial effect for introducing peroxygenase activity in CYP102A1 (P450BM3)
Mol Catal, 557, 2024
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7Y0T
 | | Crystal structure of the P450 BM3 heme domain mutant F87A in complex with N-imidazolyl-hexanoyl-L-phenylalanyl-L-phenylalanine | | 分子名称: | Bifunctional cytochrome P450/NADPH--P450 reductase, I7X-PHE-PHE, PROTOPORPHYRIN IX CONTAINING FE | | 著者 | Jiang, Y, Dong, S, Feng, Y, Cong, Z. | | 登録日 | 2022-06-06 | | 公開日 | 2023-06-14 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (1.89 Å) | | 主引用文献 | Anchoring a Structurally Editable Proximal Cofactor-like Module to Construct an Artificial Dual-center Peroxygenase.
Angew.Chem.Int.Ed.Engl., 62, 2023
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6M7L
 | | Complex of OxyA with the X-domain from GPA biosynthesis | | 分子名称: | PROTOPORPHYRIN IX CONTAINING FE, Putative cytochrome P450 hydroxylase, Putative non-ribosomal peptide synthetase | | 著者 | Greule, A, Izore, T, Tailhades, J, Peschke, M, Schoppet, M, Ahmed, I, Kulik, A, Adamek, M, Ziemert, N, De Voss, J, Stegmann, E, Cryle, M.J. | | 登録日 | 2018-08-20 | | 公開日 | 2019-05-22 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.648297 Å) | | 主引用文献 | Kistamicin biosynthesis reveals the biosynthetic requirements for production of highly crosslinked glycopeptide antibiotics.
Nat Commun, 10, 2019
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4J14
 | | Crystal Structure of Human Cytochrome P450 CYP46A1 with Posaconazole Bound | | 分子名称: | Cholesterol 24-hydroxylase, GLYCEROL, POSACONAZOLE, ... | | 著者 | Stout, C.D, Mast, N, Pikuleva, I.A. | | 登録日 | 2013-01-31 | | 公開日 | 2014-01-15 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Antifungal Azoles: Structural Insights into Undesired Tight Binding to Cholesterol-Metabolizing CYP46A1.
Mol.Pharmacol., 84, 2013
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3MZS
 | | Crystal Structure of Cytochrome P450 CYP11A1 in complex with 22-hydroxy-cholesterol | | 分子名称: | (3alpha,8alpha,22R)-cholest-5-ene-3,22-diol, Cholesterol side-chain cleavage enzyme, ISOPROPYL ALCOHOL, ... | | 著者 | Stout, C.D, Annalora, A, Mast, N, Pikuleva, I. | | 登録日 | 2010-05-12 | | 公開日 | 2010-12-15 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Structural Basis for Three-step Sequential Catalysis by the Cholesterol Side Chain Cleavage Enzyme CYP11A1.
J.Biol.Chem., 286, 2011
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