4DI2

Crystal structure of BACE1 in complex with hydroxyethylamine inhibitor 37

Summary for 4DI2

• Entry DOI: 10.2210/pdb4di2/pdb
• Descriptor: Beta-secretase 1, (2R)-N-{(2S,3R)-4-{[(4'S)-6'-(2,2-dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl]amino}-3-hydroxy-1-[3-(1,3-thiazol-2-yl)phenyl]butan-2-yl}-2-methoxypropanamide, GLYCEROL, ... (4 entities in total)
• Functional Keywords: memapsin-2, alzheimer's disease, protease, beta-site amyloid precursor protein cleaving enzyme 1, app, 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: 3
• Total formula weight: 139706.18

Authors

Whittington, D.A.,Long, A.M. (deposition date: 2012-01-30, release date: 2012-10-10, Last modification date: 2023-09-13)

• Primary citation: Dineen, T.A.,Weiss, M.M.,Williamson, T.,Acton, P.,Babu-Khan, S.,Bartberger, M.D.,Brown, J.,Chen, K.,Cheng, Y.,Citron, M.,Croghan, M.D.,Dunn, R.T.,Esmay, J.,Graceffa, R.F.,Harried, S.S.,Hickman, D.,Hitchcock, S.A.,Horne, D.B.,Huang, H.,Imbeah-Ampiah, R.,Judd, T.,Kaller, M.R.,Kreiman, C.R.,La, D.S.,Li, V.,Lopez, P.,Louie, S.,Monenschein, H.,Nguyen, T.T.,Pennington, L.D.,San Miguel, T.,Sickmier, E.A.,Vargas, H.M.,Wahl, R.C.,Wen, P.H.,Whittington, D.A.,Wood, S.,Xue, Q.,Yang, B.H.,Patel, V.F.,Zhong, W.; Design and synthesis of potent, orally efficacious hydroxyethylamine derived beta-site amyloid precursor protein cleaving enzyme (BACE1) inhibitors.; J.Med.Chem., 55:9025-9044, 2012; PubMed: 22468684; DOI: 10.1021/jm300118s

Experimental method

X-RAY DIFFRACTION (2 Å)