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

Summary for 6CR2

• Entry DOI: 10.2210/pdb6cr2/pdb
• Descriptor: 14-alpha sterol demethylase Cyp51B, PROTOPORPHYRIN IX CONTAINING FE, 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, ... (4 entities in total)
• Functional Keywords: sterol 14-alpha demethylase (cyp51), cytochrome p450 fold, oxidoreductase-oxidoreductase inhibitor complex, oxidoreductase/oxidoreductase inhibitor
• Biological source: Aspergillus fumigatus (Aspergillus fumigatus)
• Total number of polymer chains: 2
• Total formula weight: 110741.43

Authors

Friggeri, L.,Hargrove, T.Y.,Wawrzak, Z.,Lepesheva, G.I. (deposition date: 2018-03-16, release date: 2018-06-27, Last modification date: 2023-10-04)

• Primary citation: Friggeri, 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.; Sterol 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.; J. Med. Chem., 61:5679-5691, 2018; PubMed: 29894182; DOI: 10.1021/acs.jmedchem.8b00641

Experimental method

X-RAY DIFFRACTION (2.38 Å)