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Structure paper

TitleInhibition of Human CYP3A4 by Rationally Designed Ritonavir-Like Compounds: Impact and Interplay of the Side Group Functionalities.
Journal, issue, pagesMol Pharm., Vol. 15, Page 279-288, Year 2018
Publish dateOct 20, 2017 (structure data deposition date)
AuthorsSamuels, E.R. / Sevrioukova, I.
External linksMol Pharm. / PubMed:29232137
MethodsX-ray diffraction
Resolution2.23 - 2.67 Å
Structure data

PDB-6bcz:
Crystal structure of human CYP3A4 bound to an inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.23 Å

PDB-6bd5:
Crystal structure of human CYP3A4 bound to an inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

PDB-6bd6:
Crystal structure of human CYP3A4 bound to an inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

PDB-6bdk:
Crystal structure of human CYP3A4 bound to an inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.67 Å

Chemicals

ChemComp-HEM:
PROTOPORPHYRIN IX CONTAINING FE

ChemComp-D7Y:
tert-butyl (2-{[(2R)-3-oxo-2-[(propan-2-yl)amino]-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}ethyl)carbamate

ChemComp-HOH:
WATER

ChemComp-D7M:
tert-butyl (2-{[(2R)-2-(cyclopentylamino)-3-oxo-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}ethyl)carbamate

ChemComp-80K:
tert-butyl (2-{[(2S)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}ethyl)carbamate

ChemComp-DJ1:
tert-butyl [(2S)-1-{[(2R)-2-(cyclopentylamino)-3-oxo-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}-3-(1H-indol-3-yl)propan-2-yl]carbamate

Source
  • homo sapiens (human)
KeywordsOXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR / monooxygenase / inhibitor / OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR complex / OXIDOREDUCTASE / cytochrome P450

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