7KSA

Crystal structure of human CYP3A4 with the caged inhibitor

Summary for 7KSA

Entry DOI	10.2210/pdb7ksa/pdb
Descriptor	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)
Functional Keywords	cyp3a4, inhibitor, complex, oxidoreductase, oxidoreductase-oxidoreductase inhibitor complex, oxidoreductase/oxidoreductase inhibitor
Biological source	Homo sapiens (Human)
Total number of polymer chains	1
Total formula weight	57426.60
Authors	Sevrioukova, I.S. (deposition date: 2020-11-21, release date: 2021-06-02, Last modification date: 2023-10-18)
Primary citation	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 Cited by PubMed: 34110801 DOI: 10.1021/jacs.1c04155 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (2.5 Å)

Structure validation