3NSH

BACE-1 in complex with ELN475957

Summary for 3NSH

• Entry DOI: 10.2210/pdb3nsh/pdb
• Related: 3N4L
• Descriptor: Beta-secretase 1, N-[(1S,2R)-1-(3,5-difluorobenzyl)-3-({1-[4-(2,2-dimethylpropyl)thiophen-2-yl]cyclopropyl}amino)-2-hydroxypropyl]acetamide (3 entities in total)
• Functional Keywords: membrane-associated aspartic protease 2, memapsin-2, aspartyl protease 2, asp 2, asp2, beta-site amyloid precursor protein cleaving enzyme 1, beta-site app cleaving enzyme 1, hydrolase
• Biological source: Homo sapiens (human)
• Cellular location: Membrane; Single-pass type I membrane protein: P56817
• Total number of polymer chains: 3
• Total formula weight: 137687.12

Authors

Probst, G.D.,Bowers, S.,Sealy, J.M.,Brecht, E.,Yao, N. (deposition date: 2010-07-01, release date: 2010-09-22, Last modification date: 2024-11-27)

Primary citation

Probst, G.D.,Bowers, S.,Sealy, J.M.,Stupi, B.,Dressen, D.,Jagodzinska, B.M.,Aquino, J.,Gailunas, A.,Truong, A.P.,Tso, L.,Xu, Y.Z.,Hom, R.K.,John, V.,Tung, J.S.,Pleiss, M.A.,Tucker, J.A.,Konradi, A.W.,Sham, H.L.,Jagodzinski, J.,Toth, G.,Brecht, E.,Yao, N.,Pan, H.,Lin, M.,Artis, D.R.,Ruslim, L.,Bova, M.P.,Sinha, S.,Yednock, T.A.,Gauby, S.,Zmolek, W.,Quinn, K.P.,Sauer, J.M.
Design and synthesis of hydroxyethylamine (HEA) BACE-1 inhibitors: structure-activity relationship of the aryl region.
Bioorg.Med.Chem.Lett., 20:6034-6039, 2010

PubMed Abstract: The structure-activity relationship of the prime region of hydroxyethylamine BACE inhibitors is described. Variation in the aryl linker region with 5- and 6-membered heterocycles provided compounds such as 33 with improved permeability and reduced P-gp liability compared to benzyl amine analog 1.

PubMed: 20822903
DOI: 10.1016/j.bmcl.2010.08.070

Experimental method

X-RAY DIFFRACTION (2.2 Å)