5I3Y

Crystal structure of BACE1 in complex with aminoquinoline inhibitor 9

Summary for 5I3Y

Entry DOI	10.2210/pdb5i3y/pdb
Related	5I3V 5I3W 5I3X
Descriptor	Beta-secretase 1, N-(6-{2-[2-(2-amino-3-{3-[(3,3-dimethylbutyl)amino]-3-oxopropyl}quinolin-6-yl)phenyl]ethyl}pyridin-3-yl)-4-fluorobenzamide (3 entities in total)
Functional Keywords	aspartic protease, amyloid precursor protein, alzheimer's disease, 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	46440.20
Authors	Whittington, D.A.,Long, A.M. (deposition date: 2016-02-11, release date: 2016-03-30, Last modification date: 2023-09-27)
Primary citation	Jordan, J.B.,Whittington, D.A.,Bartberger, M.D.,Sickmier, E.A.,Chen, K.,Cheng, Y.,Judd, T. Fragment-Linking Approach Using (19)F NMR Spectroscopy To Obtain Highly Potent and Selective Inhibitors of beta-Secretase. J.Med.Chem., 59:3732-3749, 2016 Cited by PubMed: 26978477 DOI: 10.1021/acs.jmedchem.5b01917 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (2.15 Å)

Structure validation