4lxa

Crystal Structure of Human Beta Secretase in Complex with Compound 11aCrystal Structure of Human Beta Secretase in Complex with Compound 11a

Structural highlights 4lxa is a 3 chain structure with sequence from Human. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Ligands: , , Related: 4lxk, 4lxm Gene: BACE, BACE1, KIAA1149 (HUMAN) Activity: Memapsin 2, with EC number 3.4.23.46 Resources: FirstGlance, OCA, RCSB, PDBsum Publication Abstract from PubMed Previous structure based optimization in our laboratories led to the identification of a novel, high-affinity cyclic sulfone hydroxyethylamine-derived inhibitor such as 1 that lowers CNS-derived Abeta following oral administration to transgenic APP51/16 mice. Herein we report SAR development in the S3 and S2' subsites of BACE1 for cyclic sulfoxide hydroxyethyl amine inhibitors, the synthetic approaches employed in this effort, and in vivo data for optimized compound such as 11d. Discovery of cyclic sulfoxide hydroxyethylamines as potent and selective beta-site APP-cleaving enzyme 1 (BACE1) inhibitors: structure based design and in vivo reduction of amyloid beta-peptides.,Rueeger H, Lueoend R, Machauer R, Veenstra SJ, Jacobson LH, Staufenbiel M, Desrayaud S, Rondeau JM, Mobitz H, Neumann U Bioorg Med Chem Lett. 2013 Oct 1;23(19):5300-6. doi: 10.1016/j.bmcl.2013.07.071. , Epub 2013 Aug 9. PMID:23981898 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine. See Also Beta secretase

spinqualitylabelsall models 4lxa, resolution 1.95Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image