7N3M
| Co-complex CYP46A1 with 0431 (compound 17) | 分子名称: | Cholesterol 24-hydroxylase, N,N-dimethyl-1-[4-(4-methyl-1H-pyrazol-1-yl)pyridin-3-yl]piperidine-4-carboxamide, PROTOPORPHYRIN IX CONTAINING FE | 著者 | Lane, W, Yano, J. | 登録日 | 2021-06-01 | 公開日 | 2022-02-23 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.698 Å) | 主引用文献 | Discovery of Novel 3-Piperidinyl Pyridine Derivatives as Highly Potent and Selective Cholesterol 24-Hydroxylase (CH24H) Inhibitors. J.Med.Chem., 65, 2022
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7N3L
| Co-complex CYP46A1 with 0420 (compound 6) | 分子名称: | 1,2-ETHANEDIOL, Cholesterol 24-hydroxylase, GLYCEROL, ... | 著者 | Lane, W, Yano, J. | 登録日 | 2021-06-01 | 公開日 | 2022-02-23 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.631 Å) | 主引用文献 | Discovery of Novel 3-Piperidinyl Pyridine Derivatives as Highly Potent and Selective Cholesterol 24-Hydroxylase (CH24H) Inhibitors. J.Med.Chem., 65, 2022
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7N14
| Crystal structure of 4-(1H-1,2,4-triazol-1-yl)benzoic acid-bound CYP199A4 | 分子名称: | 4-(1H-1,2,4-triazol-1-yl)benzoic acid, CHLORIDE ION, Cytochrome P450, ... | 著者 | Podgorski, M.N, Bruning, J.B, Bell, S.G. | 登録日 | 2021-05-26 | 公開日 | 2022-02-02 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.537 Å) | 主引用文献 | To Be, or Not to Be, an Inhibitor: A Comparison of Azole Interactions with and Oxidation by a Cytochrome P450 Enzyme. Inorg.Chem., 61, 2022
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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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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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7EGN
| Crystal structure of the P450 BM3 heme domain mutant F87A in complex with N-imidazolyl-hexanoyl-L-phenylalanine and hydroxylamine | 分子名称: | (2S)-2-(6-imidazol-1-ylhexanoylamino)-3-phenyl-propanoic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, GLYCEROL, ... | 著者 | Jiang, Y, Dong, S, Feng, Y, Cong, Z. | 登録日 | 2021-03-24 | 公開日 | 2021-08-18 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | H-Bonding Networks Dictate the Molecular Mechanism of H2O2 Activation by P450 Acs Catalysis, 11, 2021
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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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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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7NQM
| Mycobacterium tuberculosis Cytochrome P450 CYP121 in complex with lead compound 10 | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-(2-pyrimidin-4-ylethyl)-1~{H}-indole, CHLORIDE ION, ... | 著者 | Selvam, I.R. | 登録日 | 2021-03-01 | 公開日 | 2022-02-02 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | A new strategy for hit generation: Novel in cellulo active inhibitors of CYP121A1 from Mycobacterium tuberculosis via a combined X-ray crystallographic and phenotypic screening approach (XP screen). Eur.J.Med.Chem., 230, 2022
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7NQN
| Mycobacterium tuberculosis Cytochrome P450 CYP121 in complex with lead compound 14 | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-[4-[2-(1~{H}-indol-3-yl)ethyl]pyrimidin-2-yl]morpholine, CHLORIDE ION, ... | 著者 | Selvam, I.R. | 登録日 | 2021-03-01 | 公開日 | 2022-02-02 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | A new strategy for hit generation: Novel in cellulo active inhibitors of CYP121A1 from Mycobacterium tuberculosis via a combined X-ray crystallographic and phenotypic screening approach (XP screen). Eur.J.Med.Chem., 230, 2022
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7NQO
| Mycobacterium tuberculosis Cytochrome P450 CYP121 in complex with lead compound 21 | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-[4-[2-(5-bromanyl-1~{H}-indol-3-yl)ethyl]pyrimidin-2-yl]morpholine, CHLORIDE ION, ... | 著者 | Selvam, I.R. | 登録日 | 2021-03-01 | 公開日 | 2022-02-02 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | A new strategy for hit generation: Novel in cellulo active inhibitors of CYP121A1 from Mycobacterium tuberculosis via a combined X-ray crystallographic and phenotypic screening approach (XP screen). Eur.J.Med.Chem., 230, 2022
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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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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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7LS3
| Co-complex CYP46A1 with 8114 (3f) | 分子名称: | (5-methyl-2-pyridin-4-yl-phenyl)-[4-oxidanyl-4-(phenylmethyl)piperidin-1-yl]methanone, Cholesterol 24-hydroxylase, PROTOPORPHYRIN IX CONTAINING FE | 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 (2.15 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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7LRL
| Co-complex CYP46A1 with 7742 (Soticlestat/TAK-935)) | 分子名称: | Cholesterol 24-hydroxylase, PROTOPORPHYRIN IX CONTAINING FE, [4-oxidanyl-4-(phenylmethyl)piperidin-1-yl]-(2-pyridin-4-ylpyridin-3-yl)methanone | 著者 | Lane, W, Yano, J. | 登録日 | 2021-02-16 | 公開日 | 2021-08-25 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.995 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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7E46
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7LES
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7DVO
| Structure of Reaction Intermediate of Cytochrome P450 NO Reductase (P450nor) Determined by XFEL | 分子名称: | GLYCEROL, NADP nitrous oxide-forming nitric oxide reductase, NITRIC OXIDE, ... | 著者 | Nomura, T, Kimura, T, Kanematsu, Y, Yamashita, K, Hirata, K, Ueno, G, Murakami, H, Hisano, T, Yamagiwa, R, Takeda, H, Gopalasingam, C, Yuki, K, Kousaka, R, Yanagasawa, S, Shoji, O, Kumasaka, T, Takano, Y, Ago, H, Yamamoto, M, Sugimoto, H, Tosha, T, Kubo, M, Shiro, Y. | 登録日 | 2021-01-14 | 公開日 | 2021-05-19 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Short-lived intermediate in N 2 O generation by P450 NO reductase captured by time-resolved IR spectroscopy and XFEL crystallography. Proc.Natl.Acad.Sci.USA, 118, 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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7DLS
| Cytochrome P450 (CYP105D18) complex with papaverine | 分子名称: | 1-(3,4-DIMETHOXYBENZYL)-6,7-DIMETHOXYISOQUINOLINE, Cytochrome P450 hydroxylase, PROTOPORPHYRIN IX CONTAINING FE | 著者 | Do, H, Lee, J.H. | 登録日 | 2020-11-30 | 公開日 | 2021-07-14 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.06 Å) | 主引用文献 | Characterization of high-H 2 O 2 -tolerant bacterial cytochrome P450 CYP105D18: insights into papaverine N-oxidation. Iucrj, 8, 2021
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7KVS
| 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 (2.5 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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7KVI
| Human CYP3A4 bound to an inhibitor | 分子名称: | Cytochrome P450 3A4, GLYCEROL, PROTOPORPHYRIN IX CONTAINING FE, ... | 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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7KVJ
| Human CYP3A4 bound to an inhibitor | 分子名称: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-{[(2S)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate | 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 (2.65 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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7KVQ
| 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 (2.75 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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