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

Summary for 5FRB

Entry DOI	10.2210/pdb5frb/pdb
Descriptor	STEROL 14-ALPHA DEMETHYLASE, CYP51B, PROTOPORPHYRIN IX CONTAINING FE, (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 (3 entities in total)
Functional Keywords	sterol 14-alpha demethylase (cyp51), cytochrome p450, heme, oxidoreductase, monooxygenase, sterol biosynthesis, eukaryotic membranes, cytochrome p450 fold, endoplasmic reticulum membrane, oxidoreductase-oxidoreductase inhibitor complex
Biological source	ASPERGILLUS FUMIGATUS
Total number of polymer chains	1
Total formula weight	54784.29
Authors	Hargrove, T.Y.,Wawrzak, Z.,Lepesheva, G.I. (deposition date: 2015-12-16, release date: 2017-04-26, Last modification date: 2024-01-10)
Primary citation	Hargrove, T.Y.,Garvey, E.P.,Hoekstra, W.J.,Yates, C.M.,Wawrzak, Z.,Rachakonda, G.,Villalta, F.,Lepesheva, G.I. Crystal 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. Antimicrob. Agents Chemother., 61:-, 2017 Cited by PubMed: 28461309 DOI: 10.1128/AAC.00570-17 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (2.99 Å)

Structure validation