4RCD

Crystal structure of BACE1 in complex with a 2-aminooxazoline 4-azaxanthene inhibitor

Summary for 4RCD

• Entry DOI: 10.2210/pdb4rcd/pdb
• Related: 4RCE 4RCF
• Descriptor: Beta-secretase 1, (5S)-7-(2-fluoropyridin-3-yl)-3-[(3-methyloxetan-3-yl)ethynyl]spiro[chromeno[2,3-b]pyridine-5,4'-[1,3]oxazol]-2'-amine, IODIDE ION, ... (5 entities in total)
• Functional Keywords: aspartyl 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: 46829.79

Authors

Whittington, D.A.,Long, A.M. (deposition date: 2014-09-15, release date: 2015-01-21)

• Primary citation: Dineen, T.A.,Chen, K.,Cheng, A.C.,Derakhchan, K.,Epstein, O.,Esmay, J.,Hickman, D.,Kreiman, C.E.,Marx, I.E.,Wahl, R.C.,Wen, P.H.,Weiss, M.M.,Whittington, D.A.,Wood, S.,Fremeau, R.T.,White, R.D.,Patel, V.F.; Inhibitors of beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE1): Identification of (S)-7-(2-Fluoropyridin-3-yl)-3-((3-methyloxetan-3-yl)ethynyl)-5'H-spiro[chromeno[2,3-b]pyridine-5,4'-oxazol]-2'-amine (AMG-8718).; J.Med.Chem., 57:9811-9831, 2014; PubMed: 25363711; DOI: 10.1021/jm5012676

Experimental method

X-RAY DIFFRACTION (1.9 Å)