3QBH

Structure based design, synthesis and SAR of cyclic hydroxyethylamine (HEA) BACE-1 inhibitors

Summary for 3QBH

• Entry DOI: 10.2210/pdb3qbh/pdb
• Related: 3PI5
• Descriptor: Beta-secretase 1, (4S)-4-(2-hydroxy-5-{[(3S,4S,5R)-4-hydroxy-1,1-dioxido-5-{[3-(propan-2-yl)benzyl]amino}tetrahydro-2H-thiopyran-3-yl]methyl}benzyl)-3-propyl-1,3-oxazolidin-2-one (3 entities in total)
• Functional Keywords: enzyme inhibitor complex, hydrolase, 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: 135966.12

Authors

Rondeau, J.M. (deposition date: 2011-01-13, release date: 2011-03-23, Last modification date: 2017-10-11)

• Primary citation: Rueeger, H.,Rondeau, J.M.,McCarthy, C.,Mobitz, H.,Tintelnot-Blomley, M.,Neumann, U.,Desrayaud, S.; Structure based design, synthesis and SAR of cyclic hydroxyethylamine (HEA) BACE-1 inhibitors.; Bioorg.Med.Chem.Lett., 21:1942-1947, 2011; PubMed: 21388807; DOI: 10.1016/j.bmcl.2011.02.038

Experimental method

X-RAY DIFFRACTION (2.24 Å)