6Q2T

Human sterol 14a-demethylase (CYP51) in complex with the functionally irreversible inhibitor (R)-N-(1-(3-chloro-4'-fluoro-[1,1'-biphenyl]-4-yl)-2-(1H-imidazol-1-yl)ethyl)-4-(5-(3-fluoro-5-(5-fluoropyrimidin-4-yl)phenyl)-1,3,4-oxadiazol-2-yl)benzamide

Summary for 6Q2T

• Entry DOI: 10.2210/pdb6q2t/pdb
• Descriptor: Lanosterol 14-alpha demethylase, PROTOPORPHYRIN IX CONTAINING FE, N-[(1R)-1-(3-chloro-4'-fluoro[1,1'-biphenyl]-4-yl)-2-(1H-imidazol-1-yl)ethyl]-4-{5-[3-fluoro-5-(5-fluoropyrimidin-4-yl)phenyl]-1,3,4-oxadiazol-2-yl}benzamide, ... (5 entities in total)
• Functional Keywords: monooxygenase, sterol biosynthesis, cytochrome p450, structure-based drug design, oxidoreductase-oxidoreductase inhibitor complex, oxidoreductase/oxidoreductase inhibitor
• Biological source: Homo sapiens (Human)
• Total number of polymer chains: 2
• Total formula weight: 108512.81

Authors

Friggeri, L.,Hargrove, T.Y.,Wawrzak, Z.,Lepesheva, G.I. (deposition date: 2019-08-08, release date: 2019-11-13, Last modification date: 2023-10-11)

• Primary citation: Friggeri, L.,Hargrove, T.Y.,Wawrzak, Z.,Guengerich, F.P.,Lepesheva, G.I.; Validation of Human Sterol 14 alpha-Demethylase (CYP51) Druggability: Structure-Guided Design, Synthesis, and Evaluation of Stoichiometric, Functionally Irreversible Inhibitors.; J.Med.Chem., 62:10391-10401, 2019; PubMed: 31663733; DOI: 10.1021/acs.jmedchem.9b01485

Experimental method

X-RAY DIFFRACTION (2.8 Å)