4I0G

Design and Synthesis of Thiophene Dihydroisoquinolins as Novel BACE-1 Inhibitors

Summary for 4I0G

Entry DOI	10.2210/pdb4i0g/pdb
Related	4HZT 4I0D 4I0E 4I0F 4I10 4I12 4I1C 4I1Z
Descriptor	Beta-secretase 1, ZINC ION, 3-(4-bromothiophen-3-yl)-N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-L-alanine, ... (4 entities in total)
Functional Keywords	bace, aspartic protease, hydrolysis, 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	46083.12
Authors	Yao, N.,Brecht, E. (deposition date: 2012-11-16, release date: 2013-03-06, Last modification date: 2013-04-24)
Primary citation	Bowers, S.,Xu, Y.Z.,Yuan, S.,Probst, G.D.,Hom, R.K.,Chan, W.,Konradi, A.W.,Sham, H.L.,Zhu, Y.L.,Beroza, P.,Pan, H.,Brecht, E.,Yao, N.,Lougheed, J.,Tam, D.,Ren, Z.,Ruslim, L.,Bova, M.P.,Artis, D.R. Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates. Bioorg.Med.Chem.Lett., 23:2181-2186, 2013 Cited by PubMed: 23465612 DOI: 10.1016/j.bmcl.2013.01.103 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.78 Å)

Structure validation