5UYU

Crystal structure of BACE1 in complex with 2-aminooxazoline-3-azaxanthene compound 12

Summary for 5UYU

Entry DOI	10.2210/pdb5uyu/pdb
Descriptor	Beta-secretase 1, IODIDE ION, (5S)-3-(3,6-dihydro-2H-pyran-4-yl)-7-[5-(prop-1-yn-1-yl)pyridin-3-yl]-5'H-spiro[1-benzopyrano[2,3-c]pyridine-5,4'-[1,3]oxazol]-2'-amine, ... (5 entities in total)
Functional Keywords	aspartic protease, alzheimers disease, app, amyloid precursor protein, hydrolase
Biological source	Homo sapiens (Human)
Total number of polymer chains	1
Total formula weight	46999.55
Authors	Whittington, D.A.,Long, A.M.,Sickmier, E.A. (deposition date: 2017-02-24, release date: 2017-05-17, Last modification date: 2023-10-04)
Primary citation	Low, J.D.,Bartberger, M.D.,Chen, K.,Cheng, Y.,Fielden, M.R.,Gore, V.,Hickman, D.,Liu, Q.,Allen Sickmier, E.,Vargas, H.M.,Werner, J.,White, R.D.,Whittington, D.A.,Wood, S.,Minatti, A.E. Development of 2-aminooxazoline 3-azaxanthene beta-amyloid cleaving enzyme (BACE) inhibitors with improved selectivity against Cathepsin D. Medchemcomm, 8:1196-1206, 2017 Cited by PubMed: 30108829 DOI: 10.1039/c7md00106a PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.9 Å)

Structure validation