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TitleIdentification of Potent and Selective Inhibitors of Acanthamoeba : Structural Insights into Sterol 14 alpha-Demethylase as a Key Drug Target.
Journal, issue, pagesJ. Med. Chem., Vol. 67, Page 7443-7457, Year 2024
Publish dateSep 21, 2022 (structure data deposition date)
AuthorsHargrove, T.Y. / Lamb, D.C. / Wawrzak, Z. / Hull, M. / Kelly, S.L. / Guengerich, F.P. / Lepesheva, G.I.
External linksJ. Med. Chem. / PubMed:38683753
MethodsX-ray diffraction
Resolution2.29 Å
Structure data

PDB-8ekt:
CYP51 from Acanthamoeba castellanii in complex with the tetrazole-based IND inhibitor VT-1161(VT1)
Method: X-RAY DIFFRACTION / Resolution: 2.29 Å

Chemicals

ChemComp-HEM:
PROTOPORPHYRIN IX CONTAINING FE

ChemComp-VT1:
(R)-2-(2,4-Difluorophenyl)-1,1-difluoro-3-(1H-tetrazol-1-yl)-1-(5-(4-(2,2,2-trifluoroethoxy)phenyl)pyridin-2-yl)propan-2-ol

ChemComp-HOH:
WATER

Source
  • acanthamoeba castellanii (eukaryote)
KeywordsOXIDOREDUCTASE/INHIBITOR / cytochrome P450 / CYP51 / sterol 14alpha-demethylase / sterol biosynthesis / OXIDOREDUCTASE-INHIBITOR complex

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