4RCE

Crystal structure of BACE1 in complex with aminooxazoline xanthene inhibitor 2

Summary for 4RCE

Entry DOI	10.2210/pdb4rce/pdb
Related	4RCD 4RCF
Descriptor	Beta-secretase 1, (4S)-2'-(2,2-dimethylpropoxy)-7'-(pyrimidin-5-yl)spiro[1,3-oxazole-4,9'-xanthen]-2-amine, IODIDE ION, ... (4 entities in total)
Functional Keywords	aspartic protease, alzheimer's disease, app, amyloid precursor protein, brain, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
Biological source	Homo sapiens (human)
Cellular location	Membrane; Single-pass type I membrane protein: P56817
Total number of polymer chains	1
Total formula weight	46619.63
Authors	Whittington, D.A.,Long, A.M. (deposition date: 2014-09-15, release date: 2014-12-24, Last modification date: 2015-01-14)
Primary citation	Epstein, O.,Bryan, M.C.,Cheng, A.C.,Derakhchan, K.,Dineen, T.A.,Hickman, D.,Hua, Z.,Human, J.B.,Kreiman, C.,Marx, I.E.,Weiss, M.M.,Wahl, R.C.,Wen, P.H.,Whittington, D.A.,Wood, S.,Zheng, X.M.,Fremeau, R.T.,White, R.D.,Patel, V.F. Lead Optimization and Modulation of hERG Activity in a Series of Aminooxazoline Xanthene beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE1) Inhibitors. J.Med.Chem., 57:9796-9810, 2014 Cited by PubMed: 25389560 DOI: 10.1021/jm501266w PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (2.4 Å)

Structure validation