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Structure paper

TitlePhotosensitive Ru(II) Complexes as Inhibitors of the Major Human Drug Metabolizing Enzyme CYP3A4.
Journal, issue, pagesJ. Am. Chem. Soc., Vol. 143, Page 9191-9205, Year 2021
Publish dateNov 21, 2020 (structure data deposition date)
AuthorsToupin, N. / Steinke, S.J. / Nadella, S. / Li, A. / Rohrabaugh Jr., T.N. / Samuels, E.R. / Turro, C. / Sevrioukova, I.F. / Kodanko, J.J.
External linksJ. Am. Chem. Soc. / PubMed:34110801
MethodsX-ray diffraction
Resolution2.5 Å
Structure data

PDB-7ks8:
Crystal structure of human CYP3A4 with the caged inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

PDB-7ksa:
Crystal structure of human CYP3A4 with the caged inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

Chemicals

ChemComp-HEM:
PROTOPORPHYRIN IX CONTAINING FE

ChemComp-GOL:
GLYCEROL

ChemComp-X8S:
(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

ChemComp-X8P:
(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

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsOXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR / CYP3A4 / inhibitor / complex / OXIDOREDUCTASE / OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR complex

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