4FRJ

Crystal structure of BACE1 in complex with aminooxazoline xanthene 9l

Summary for 4FRJ

Entry DOI	10.2210/pdb4frj/pdb
Related	4FRI 4FRK
Descriptor	Beta-secretase 1, IODIDE ION, (4S)-2'-(5-chloro-2-fluorophenyl)-7'-methoxyspiro[1,3-oxazole-4,9'-xanthen]-2-amine, ... (6 entities in total)
Functional Keywords	membrane protein, alzheimer's disease, aspartic protease, hydrolase-inhibitor complex, 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	46657.30
Authors	Whittington, D.A.,Long, A.M. (deposition date: 2012-06-26, release date: 2012-09-12, Last modification date: 2012-12-12)
Primary citation	Huang, H.,La, D.S.,Cheng, A.C.,Whittington, D.A.,Patel, V.F.,Chen, K.,Dineen, T.A.,Epstein, O.,Graceffa, R.,Hickman, D.,Kiang, Y.H.,Louie, S.,Luo, Y.,Wahl, R.C.,Wen, P.H.,Wood, S.,Fremeau, R.T. Structure- and Property-Based Design of Aminooxazoline Xanthenes as Selective, Orally Efficacious, and CNS Penetrable BACE Inhibitors for the Treatment of Alzheimer's Disease. J.Med.Chem., 55:9156-9169, 2012 Cited by PubMed: 22928914 DOI: 10.1021/jm300598e PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.95 Å)

Structure validation