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 Cited by PubMed: 29894182DOI: 10.1021/acs.jmedchem.8b00641 PDB entries with the same primary citation |
Experimental method | X-RAY DIFFRACTION (2.38 Å) |
Structure validation
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