7KSA

Crystal structure of human CYP3A4 with the caged inhibitor

7KSA の概要

• エントリーDOI: 10.2210/pdb7ksa/pdb
• 分子名称: Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, (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, ... (4 entities in total)
• 機能のキーワード: cyp3a4, inhibitor, complex, oxidoreductase, oxidoreductase-oxidoreductase inhibitor complex, oxidoreductase/oxidoreductase inhibitor
• 由来する生物種: Homo sapiens (Human)
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 57426.60

構造登録者

Sevrioukova, I.S. (登録日: 2020-11-21, 公開日: 2021-06-02, 最終更新日: 2023-10-18)

• 主引用文献: Toupin, N.,Steinke, S.J.,Nadella, S.,Li, A.,Rohrabaugh Jr., T.N.,Samuels, E.R.,Turro, C.,Sevrioukova, I.F.,Kodanko, J.J.; Photosensitive Ru(II) Complexes as Inhibitors of the Major Human Drug Metabolizing Enzyme CYP3A4.; J.Am.Chem.Soc., 143:9191-9205, 2021; PubMed: 34110801; DOI: 10.1021/jacs.1c04155

実験手法

X-RAY DIFFRACTION (2.5 Å)