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

6CR2 の概要

• エントリーDOI: 10.2210/pdb6cr2/pdb
• 分子名称: 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)
• 機能のキーワード: sterol 14-alpha demethylase (cyp51), cytochrome p450 fold, oxidoreductase-oxidoreductase inhibitor complex, oxidoreductase/oxidoreductase inhibitor
• 由来する生物種: Aspergillus fumigatus (Aspergillus fumigatus)
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 110741.43

構造登録者

Friggeri, L.,Hargrove, T.Y.,Wawrzak, Z.,Lepesheva, G.I. (登録日: 2018-03-16, 公開日: 2018-06-27, 最終更新日: 2023-10-04)

• 主引用文献: 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

実験手法

X-RAY DIFFRACTION (2.38 Å)