6DHC

X-ray structure of BACE1 in complex with a bicyclic isoxazoline carboxamide as the P3 ligand

Summary for 6DHC

Entry DOI	10.2210/pdb6dhc/pdb
Descriptor	Beta-secretase 1, (3R,3aR,6aS)-N-[(4R,7S,8S,10R,13S)-8-hydroxy-10,17-dimethyl-7-(2-methylpropyl)-5,11,14-trioxo-13-(propan-2-yl)-2-thia-6,12,15-triazaoctadecan-4-yl]hexahydrofuro[3,2-d][1,2]oxazole-3-carboxamide, GLYCEROL, ... (6 entities in total)
Functional Keywords	bace1, memepsin 2, hydrolase
Biological source	Homo sapiens (Human)
Total number of polymer chains	3
Total formula weight	149529.38
Authors	Mesecar, A.D.,Lendy, E.K. (deposition date: 2018-05-19, release date: 2018-07-25, Last modification date: 2020-01-01)
Primary citation	Ghosh, A.K.,Ghosh, K.,Brindisi, M.,Lendy, E.K.,Yen, Y.C.,Kumaragurubaran, N.,Huang, X.,Tang, J.,Mesecar, A.D. Design, synthesis, X-ray studies, and biological evaluation of novel BACE1 inhibitors with bicyclic isoxazoline carboxamides as the P3 ligand. Bioorg. Med. Chem. Lett., 28:2605-2610, 2018 Cited by PubMed: 29970308 DOI: 10.1016/j.bmcl.2018.06.045 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (2.85 Å)

Structure validation