4ZPE

BACE1 in complex with 4-(cyclohexylamino)-1-(3-fluorophenyl)-8-(3-isopropoxybenzyl)-1,3,8-triazaspiro[4.5]dec-3-en-2-one

Summary for 4ZPE

• Entry DOI: 10.2210/pdb4zpe/pdb
• Related: 3fkt
• Descriptor: Beta-secretase 1, 4-(cyclohexylamino)-1-(3-fluorophenyl)-8-[3-(propan-2-yloxy)benzyl]-1,3,8-triazaspiro[4.5]dec-3-en-2-one (3 entities in total)
• Functional Keywords: alzheimer disease, amyloid precursor protein secretases, amyloid beta-peptides, aspartic acid endopeptidases, binding sites, drug design, transgenic, models, molecular, protease inhibitors, structure-activity relationship, 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: 45615.38

Authors

Orth, P. (deposition date: 2015-05-07, release date: 2015-08-05, Last modification date: 2015-10-28)

• Primary citation: Egbertson, M.,McGaughey, G.B.,Pitzenberger, S.M.,Stauffer, S.R.,Coburn, C.A.,Stachel, S.J.,Yang, W.,Barrow, J.C.,Neilson, L.A.,McWherter, M.,Perlow, D.,Fahr, B.,Munshi, S.,Allison, T.J.,Holloway, K.,Selnick, H.G.,Yang, Z.,Swestock, J.,Simon, A.J.,Sankaranarayanan, S.,Colussi, D.,Tugusheva, K.,Lai, M.T.,Pietrak, B.,Haugabook, S.,Jin, L.,Chen, I.W.,Holahan, M.,Stranieri-Michener, M.,Cook, J.J.,Vacca, J.,Graham, S.L.; Methyl-substitution of an iminohydantoin spiropiperidine beta-secretase (BACE-1) inhibitor has a profound effect on its potency.; Bioorg.Med.Chem.Lett., 25:4812-4819, 2015; PubMed: 26195137; DOI: 10.1016/j.bmcl.2015.06.082

Experimental method

X-RAY DIFFRACTION (1.7 Å)