8EKT

CYP51 from Acanthamoeba castellanii in complex with the tetrazole-based IND inhibitor VT-1161(VT1)

Summary for 8EKT

Entry DOI	10.2210/pdb8ekt/pdb
Related	7UWP
Descriptor	sterol 14a-demethylase, PROTOPORPHYRIN IX CONTAINING FE, (R)-2-(2,4-Difluorophenyl)-1,1-difluoro-3-(1H-tetrazol-1-yl)-1-(5-(4-(2,2,2-trifluoroethoxy)phenyl)pyridin-2-yl)propan-2-ol, ... (4 entities in total)
Functional Keywords	cytochrome p450, cyp51, sterol 14alpha-demethylase, sterol biosynthesis, oxidoreductase-inhibitor complex, oxidoreductase/inhibitor
Biological source	Acanthamoeba castellanii
Total number of polymer chains	6
Total formula weight	321547.23
Authors	Hargrove, T.Y.,Wawrzak, Z.,Lepesheva, G.I. (deposition date: 2022-09-21, release date: 2023-08-02, Last modification date: 2024-05-15)
Primary citation	Hargrove, T.Y.,Lamb, D.C.,Wawrzak, Z.,Hull, M.,Kelly, S.L.,Guengerich, F.P.,Lepesheva, G.I. Identification of Potent and Selective Inhibitors of Acanthamoeba : Structural Insights into Sterol 14 alpha-Demethylase as a Key Drug Target. J.Med.Chem., 67:7443-7457, 2024 Cited by PubMed: 38683753 DOI: 10.1021/acs.jmedchem.4c00303 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (2.29 Å)

Structure validation