4G3J

Sterol 14-alpha demethylase (CYP51) from Trypanosoma brucei in complex with the VNI derivative (R)-N-(1-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethyl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide [R-VNI-triazole (VNT)]

Summary for 4G3J

• Entry DOI: 10.2210/pdb4g3j/pdb
• Related: 3GW9 4G7G
• Descriptor: sterol 14-alpha-demethylase, PROTOPORPHYRIN IX CONTAINING FE, N-[(1R)-1-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide, ... (4 entities in total)
• Functional Keywords: cytochrome p450 fold, heme, monooxygenase, sterol biosynthesis, eukaryotic membrane biogenesis, cytochrome p450 reductase, endoplasmic reticulum membrane, oxidoreductase-oxidoreductase inhibitor complex, oxidoreductase/oxidoreductase inhibitor
• Biological source: Trypanosoma brucei
• Total number of polymer chains: 4
• Total formula weight: 207526.98

Authors

Hargrove, T.Y.,Wawrzak, Z.,Waterman, M.R.,Lepesheva, G.I. (deposition date: 2012-07-14, release date: 2013-07-17, Last modification date: 2023-09-13)

• Primary citation: Lepesheva, G.I.,Hargrove, T.Y.,Rachakonda, G.,Wawrzak, Z.,Pomel, S.,Cojean, S.,Nde, P.N.,Nes, W.D.,Locuson, C.W.,Calcutt, M.W.,Waterman, M.R.,Daniels, J.S.,Loiseau, P.M.,Villalta, F.; VFV as a New Effective CYP51 Structure-Derived Drug Candidate for Chagas Disease and Visceral Leishmaniasis.; J Infect Dis, 212:1439-1448, 2015; PubMed: 25883390; DOI: 10.1093/infdis/jiv228

Experimental method

X-RAY DIFFRACTION (1.83 Å)