4ZSP

BACE crystal structure with bicyclic aminothiazine inhibitor

Summary for 4ZSP

• Entry DOI: 10.2210/pdb4zsp/pdb
• Related: 4ZSM 4ZSQ 4ZSR
• Descriptor: Beta-secretase 1, N-[(4aS,6S,8aR)-2-amino-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-6-yl]-3-chlorobenzamide, GLYCEROL, ... (4 entities in total)
• Functional Keywords: aspartyl, protease, beta-secretase, 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: 98772.10

Authors

Timm, D.E. (deposition date: 2015-05-13, release date: 2015-06-10, Last modification date: 2015-06-17)

• Primary citation: Winneroski, L.L.,Schiffler, M.A.,Erickson, J.A.,May, P.C.,Monk, S.A.,Timm, D.E.,Audia, J.E.,Beck, J.P.,Boggs, L.N.,Borders, A.R.,Boyer, R.D.,Brier, R.A.,Hudziak, K.J.,Klimkowski, V.J.,Garcia Losada, P.,Mathes, B.M.,Stout, S.L.,Watson, B.M.,Mergott, D.J.; Preparation and biological evaluation of conformationally constrained BACE1 inhibitors.; Bioorg.Med.Chem., 23:3260-3268, 2015; PubMed: 26001341; DOI: 10.1016/j.bmc.2015.04.062

Experimental method

X-RAY DIFFRACTION (1.91 Å)