4K8S

Hydroxyethylamine-based inhibitors of BACE1: P1-P3 macrocyclization can improve potency, selectivity, and cell activity

Summary for 4K8S

• Entry DOI: 10.2210/pdb4k8s/pdb
• Related: 4K9H 4KE0 4KE1
• Descriptor: Beta-secretase 1, (3S)-3-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-4-azabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one (2 entities in total)
• Functional Keywords: 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: 3
• Total formula weight: 131281.37

Authors

Jordan, S.R. (deposition date: 2013-04-18, release date: 2013-07-10, Last modification date: 2017-11-15)

• Primary citation: Pennington, L.D.,Whittington, D.A.,Bartberger, M.D.,Jordan, S.R.,Monenschein, H.,Nguyen, T.T.,Yang, B.H.,Xue, Q.M.,Vounatsos, F.,Wahl, R.C.,Chen, K.,Wood, S.,Citron, M.,Patel, V.F.,Hitchcock, S.A.,Zhong, W.; Hydroxyethylamine-based inhibitors of BACE1: P1-P3 macrocyclization can improve potency, selectivity, and cell activity.; Bioorg.Med.Chem.Lett., 23:4459-4464, 2013; PubMed: 23769639; DOI: 10.1016/j.bmcl.2013.05.028

Experimental method

X-RAY DIFFRACTION (2.39 Å)