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 Cited by PubMed: 31663733DOI: 10.1021/acs.jmedchem.9b01485 PDB entries with the same primary citation |
Experimental method | X-RAY DIFFRACTION (2.8 Å) |
Structure validation
Download full validation report