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Structure paper

TitleStructure-Based Inhibitor Design for Evaluation of a Cyp3A4 Pharmacophore Model.
Journal, issue, pagesJ. Med. Chem., Vol. 59, Page 4210-, Year 2016
Publish dateNov 19, 2014 (structure data deposition date)
AuthorsKaur, P. / Chamberlin, R. / Poulos, T.L. / Sevrioukova, I.F.
External linksJ. Med. Chem. / PubMed:26371436
MethodsX-ray diffraction
Resolution1.93 - 2.8 Å
Structure data

PDB-4d6z:
Cytochrome P450 3A4 bound to imidazole and an inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.93 Å

PDB-4d75:
Cytochrome P450 3A4 bound to an inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.25 Å

PDB-4d78:
Cytochrome P450 3A4 bound to an inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.8 Å

PDB-4d7d:
Cytochrome P450 3A4 bound to an inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.76 Å

Chemicals

ChemComp-HEM:
PROTOPORPHYRIN IX CONTAINING FE

ChemComp-PK9:
tert-butyl {6-oxo-6-[(pyridin-3-ylmethyl)amino]hexyl}carbamate

ChemComp-IMD:
IMIDAZOLE

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

ChemComp-J9K:
tert-butyl [(2S)-1-({3-oxo-3-[(pyridin-3-ylmethyl)amino]propyl}sulfanyl)-3-phenylpropan-2-yl]carbamate

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

Source
  • homo sapiens (human)
KeywordsOXIDOREDUCTASE / MONOOXYGENASE / CYTOCHROME P450 / HUMAN CYP3A4 / IMIDAZOLE / INHIBITORY COMPLEX

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