4KE1

Crystal structure of BACE1 in complex with hydroxyethylamine-macrocyclic inhibitor 19

Summary for 4KE1

Entry DOI	10.2210/pdb4ke1/pdb
Related	4K8S 4K9H 4KE0
Descriptor	Beta-Secretase 1, IODIDE ION, (12S)-12-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-1,13-diazatricyclo[13.3.1.1~6,10~]icosa-6(20),7,9,15(19),16-pentaene-14,18-dione, ... (5 entities in total)
Functional Keywords	alzheimer's disease, aspartic protease, amyloid precursor protein (app), 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	46850.96
Authors	Whittington, D.A.,Long, A.M.,Li, V. (deposition date: 2013-04-25, release date: 2013-07-03, Last modification date: 2013-07-17)
Primary citation	Pennington, L.D.,Whittington, D.A.,Bartberger, M.D.,Jordan, S.R.,Monenschein, H.,Nguyen, T.T.,Yang, B.H.,Xue, Q.M.,Vounatsos, F.,Wahl, R.C.,Chen, K.,Wood, S.,Citron, M.,Patel, V.F.,Hitchcock, S.A.,Zhong, W. Hydroxyethylamine-based inhibitors of BACE1: P1-P3 macrocyclization can improve potency, selectivity, and cell activity. Bioorg.Med.Chem.Lett., 23:4459-4464, 2013 Cited by PubMed: 23769639 DOI: 10.1016/j.bmcl.2013.05.028 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.91 Å)

Structure validation