3QI1

Design and synthesis of hydroxyethylamine (hea) BACE-1 inhibitors: prime side chromane-containing inhibitors

Summary for 3QI1

• Entry DOI: 10.2210/pdb3qi1/pdb
• Descriptor: Beta-secretase 1, N-[(2S,3R)-4-{[(2R,4S)-2-cyclopropyl-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino}-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (3 entities in total)
• Functional Keywords: aspartate protease, 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: 45895.49

Authors

Yao, N. (deposition date: 2011-01-26, release date: 2012-03-28, Last modification date: 2013-12-18)

• Primary citation: Ng, R.A.,Sun, M.,Bowers, S.,Hom, R.K.,Probst, G.D.,John, V.,Fang, L.Y.,Maillard, M.,Gailunas, A.,Brogley, L.,Neitz, R.J.,Tung, J.S.,Pleiss, M.A.,Konradi, A.W.,Sham, H.L.,Dappen, M.S.,Adler, M.,Yao, N.,Zmolek, W.,Nakamura, D.,Quinn, K.P.,Sauer, J.M.,Bova, M.P.,Ruslim, L.,Artis, D.R.,Yednock, T.A.; Design and synthesis of hydroxyethylamine (HEA) BACE-1 inhibitors: prime side chromane-containing inhibitors.; Bioorg.Med.Chem.Lett., 23:4674-4679, 2013; PubMed: 23856050; DOI: 10.1016/j.bmcl.2013.06.006

Experimental method

X-RAY DIFFRACTION (2.3 Å)