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Structure paper

TitleIr(III)-Based Agents for Monitoring the Cytochrome P450 3A4 Active Site Occupancy.
Journal, issue, pagesInorg. Chem., Vol. 61, Page 13673-13677, Year 2022
Publish dateMar 14, 2022 (structure data deposition date)
AuthorsDenison, M. / Steinke, S.J. / Majeed, A. / Turro, C. / Kocarek, T.A. / Sevrioukova, I.F. / Kodanko, J.J.
External linksInorg. Chem. / PubMed:35994607
MethodsX-ray diffraction
Resolution2.65 - 2.78 Å
Structure data

PDB-7uay:
Crystal structure of human CYP3A4 with the caged inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.78 Å

PDB-7uaz:
Crystal structure of human CYP3A4 with the caged inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.65 Å

Chemicals

ChemComp-HEM:
PROTOPORPHYRIN IX CONTAINING FE

ChemComp-O39:
(N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-{[(pyridin-3-yl)methyl]sulfanyl}propanamide)bis[2-(quinolin-2-yl-kappaN)phenyl-kappaC~1~]iridium

ChemComp-O3L:
(N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-{[(pyridin-3-yl)methyl]sulfanyl}propanamide)bis[2-(pyridin-2-yl-kappaN)phenyl-kappaC~1~]iridium

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

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