3OHH

Crystal structure of beta-site app-cleaving enzyme 1 (bace-wt) complex with bms-681889 aka n~1~-butyl-5-cyano- n~3~-((1s,2r)-1-(3,5-difluorobenzyl)-2-hydroxy-3-((3- methoxybenzyl)amino)propyl)-n~1~-methyl-1h-indole-1,3- dicarboxamide

Summary for 3OHH

• Entry DOI: 10.2210/pdb3ohh/pdb
• Related: 3OHF
• Descriptor: Beta-secretase 1, N~1~-butyl-5-cyano-N~3~-{(1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-N~1~-methyl-1H-indole-1,3-dicarboxamide, SULFATE ION, ... (5 entities in total)
• Functional Keywords: alzheimer's disease, beta-secretase, memapsin 2, aspartic 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: 2
• Total formula weight: 102144.76

Authors

Muckelbauer, J.K. (deposition date: 2010-08-17, release date: 2011-04-06, Last modification date: 2017-11-08)

• Primary citation: Marcin, L.R.,Higgins, M.A.,Zusi, F.C.,Zhang, Y.,Dee, M.F.,Parker, M.F.,Muckelbauer, J.K.,Camac, D.M.,Morin, P.E.,Ramamurthy, V.,Tebben, A.J.,Lentz, K.A.,Grace, J.E.,Marcinkeviciene, J.A.,Kopcho, L.M.,Burton, C.R.,Barten, D.M.,Toyn, J.H.,Meredith, J.E.,Albright, C.F.,Bronson, J.J.,Macor, J.E.,Thompson, L.A.; Synthesis and SAR of indole-and 7-azaindole-1,3-dicarboxamide hydroxyethylamine inhibitors of BACE-1.; Bioorg.Med.Chem.Lett., 21:537-541, 2011; PubMed: 21078556; DOI: 10.1016/j.bmcl.2010.10.079

Experimental method

X-RAY DIFFRACTION (2.01 Å)