3SKG

Crystal structure of beta-site app-cleaving enzyme 1 (BACE-WT) complex with (2S)-2-((3R)-3-acetamido-3-isobutyl-2-oxo-1-pyrrolidinyl)-N-((1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-2-(1,2,3,4-tetrahydro-3-isoquinolinyl)ethyl)-4-phenylbutanamide

Summary for 3SKG

• Entry DOI: 10.2210/pdb3skg/pdb
• Related: 3R2F 3SKF
• Descriptor: Beta-secretase 1, (2S)-2-[(3R)-3-(acetylamino)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-{(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl}-4-phenylbutanamide (3 entities in total)
• Functional Keywords: alzheimer's disease, bace, 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: 4
• Total formula weight: 203525.14

Authors

Muckelbauer, J.K. (deposition date: 2011-06-22, release date: 2011-09-07, Last modification date: 2012-12-05)

• Primary citation: Thompson, L.A.,Shi, J.,Decicco, C.P.,Tebben, A.J.,Olson, R.E.,Boy, K.M.,Guernon, J.M.,Good, A.C.,Liauw, A.,Zheng, C.,Copeland, R.A.,Combs, A.P.,Trainor, G.L.,Camac, D.M.,Muckelbauer, J.K.,Lentz, K.A.,Grace, J.E.,Burton, C.R.,Toyn, J.H.,Barten, D.M.,Marcinkeviciene, J.,Meredith, J.E.,Albright, C.F.,Macor, J.E.; Synthesis and in vivo evaluation of cyclic diaminopropane BACE-1 inhibitors.; Bioorg.Med.Chem.Lett., 21:6909-6915, 2011; PubMed: 21974952; DOI: 10.1016/j.bmcl.2011.06.116

Experimental method

X-RAY DIFFRACTION (2.88 Å)