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Structure paper

TitleCrystal Structure of the New Investigational Drug Candidate VT-1598 in Complex with Aspergillus fumigatus Sterol 14 alpha-Demethylase Provides Insights into Its Broad-Spectrum Antifungal Activity.
Journal, issue, pagesAntimicrob. Agents Chemother., Vol. 61, Year 2017
Publish dateDec 16, 2015 (structure data deposition date)
AuthorsHargrove, T.Y. / Garvey, E.P. / Hoekstra, W.J. / Yates, C.M. / Wawrzak, Z. / Rachakonda, G. / Villalta, F. / Lepesheva, G.I.
External linksAntimicrob. Agents Chemother. / PubMed:28461309
MethodsX-ray diffraction
Resolution2.99 Å
Structure data

PDB-5frb:
Crystal structure of sterol 14-alpha demethylase (CYP51B) from a pathogenic filamentous fungus Aspergillus fumigatus in complex with a tetrazole-based inhibitor VT-1598
Method: X-RAY DIFFRACTION / Resolution: 2.99 Å

Chemicals

ChemComp-HEM:
PROTOPORPHYRIN IX CONTAINING FE

ChemComp-VT2:
(R)-4-((4-((6-(2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1H-tetrazol-1-yl)propyl)pyridin-3-yl)ethynyl)phenoxy)methyl)benzonitrile

Source
  • aspergillus fumigatus (mold)
KeywordsOXIDOREDUCTASE / STEROL 14-ALPHA DEMETHYLASE (CYP51) / CYTOCHROME P450 / HEME / MONOOXYGENASE / STEROL BIOSYNTHESIS / EUKARYOTIC MEMBRANES / CYTOCHROME P450 FOLD / ENDOPLASMIC RETICULUM MEMBRANE / OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR COMPLEX

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