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TitleSterol 14 alpha-Demethylase Structure-Based Design of VNI (( R)- N-(1-(2,4-Dichlorophenyl)-2-(1 H-imidazol-1-yl)ethyl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide)) Derivatives To Target Fungal Infections: Synthesis, Biological Evaluation, and Crystallographic Analysis.
Journal, issue, pagesJ. Med. Chem., Vol. 61, Page 5679-5691, Year 2018
Publish dateMar 16, 2018 (structure data deposition date)
AuthorsFriggeri, L. / Hargrove, T.Y. / Wawrzak, Z. / Blobaum, A.L. / Rachakonda, G. / Lindsley, C.W. / Villalta, F. / Nes, W.D. / Botta, M. / Guengerich, F.P. / Lepesheva, G.I.
External linksJ. Med. Chem. / PubMed:29894182
MethodsX-ray diffraction
Resolution2.38 Å
Structure data

PDB-6cr2:
Crystal structure of sterol 14-alpha demethylase (CYP51B) from Aspergillus fumigatus in complex with the VNI derivative N-(1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl)-4-(5-(2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl)-1,3,4-oxadiazol-2-yl)benzamide
Method: X-RAY DIFFRACTION / Resolution: 2.38 Å

Chemicals

ChemComp-HEM:
PROTOPORPHYRIN IX CONTAINING FE

ChemComp-LFV:
N-[(1R)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl]-4-{5-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-oxadiazol-2-yl}benzamide

ChemComp-HOH:
WATER

Source
  • aspergillus fumigatus (mold)
KeywordsOXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR / sterol 14-alpha demethylase (CYP51) / cytochrome P450 fold / OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR complex

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