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Structure paper

TitleStructural analyses of Candida albicans sterol 14 alpha-demethylase complexed with azole drugs address the molecular basis of azole-mediated inhibition of fungal sterol biosynthesis.
Journal, issue, pagesJ. Biol. Chem., Vol. 292, Page 6728-6743, Year 2017
Publish dateJan 2, 2016 (structure data deposition date)
AuthorsHargrove, T.Y. / Friggeri, L. / Wawrzak, Z. / Qi, A. / Hoekstra, W.J. / Schotzinger, R.J. / York, J.D. / Guengerich, F.P. / Lepesheva, G.I.
External linksJ. Biol. Chem. / PubMed:28258218
MethodsX-ray diffraction
Resolution2 - 2.86 Å
Structure data

PDB-5fsa:
Crystal structure of sterol 14-alpha demethylase (CYP51) from a pathogenic yeast Candida albicans in complex with the antifungal drug posaconazole
Method: X-RAY DIFFRACTION / Resolution: 2.86 Å

PDB-5tz1:
Crystal structure of sterol 14-alpha demethylase (CYP51) from Candida albicans in complex with the tetrazole-based antifungal drug candidate VT1161 (VT1)
Method: X-RAY DIFFRACTION / Resolution: 2 Å

Chemicals

ChemComp-HEM:
PROTOPORPHYRIN IX CONTAINING FE

ChemComp-X2N:
POSACONAZOLE / medication, antifungal*YM

ChemComp-HOH:
WATER

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

Source
  • candida albicans (yeast)
KeywordsOXIDOREDUCTASE / CYTOCHROME P450 / HEME / MONOOXYGENASE / STEROL BIOSYNTHESIS / EUKARYOTIC MEMBRANES / CYTOCHROME P450 FOLD / ENDOPLASMIC RETICULUM MEMBRANE / OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR COMPLEX / OXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR / CYP51

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