2B8V

Crystal structure of human Beta-secretase complexed with L-L000430,469

Summary for 2B8V

Entry DOI	10.2210/pdb2b8v/pdb
Related	1TQF
Descriptor	Beta-secretase 1, 3-BENZOYL-N-[(1S,2R)-1-BENZYL-3-(CYCLOPROPYLAMINO)-2-HYDROXYPROPYL]-5-[METHYL(METHYLSULFONYL)AMINO]BENZAMIDE (3 entities in total)
Functional Keywords	aspartyl protease, bace, hydrolase
Biological source	Homo sapiens (human)
Cellular location	Membrane; Single-pass type I membrane protein: P56817
Total number of polymer chains	1
Total formula weight	45658.40
Authors	Stachel, S.J.,Coburn, C.A.,Steele, T.G.,Crouthamel, M.-C.,Pietrak, B.L.,Lai, M.-T.,Holloway, M.K.,Munshi, S.K.,Graham, S.L.,Vacca, J.P. (deposition date: 2005-10-10, release date: 2005-12-06, Last modification date: 2023-08-23)
Primary citation	Stachel, S.J.,Coburn, C.A.,Steele, T.G.,Crouthamel, M.-C.,Pietrak, B.L.,Lai, M.-T.,Holloway, M.K.,Munshi, S.K.,Graham, S.L.,Vacca, J.P. Conformationally biased P3 amide replacements of beta-secretase inhibitors. Bioorg.Med.Chem.Lett., 16:641-644, 2006 Cited by PubMed Abstract: We have synthesized and evaluated a series of conformationally biased P3 amide replacements based on an isophthalamide lead structure. The studies resulted in the identification of the beta-secretase inhibitor 7m which has an in vitro IC(50)=35 nM. The synthesis and biological activities of these compounds are described. PubMed: 16263281 DOI: 10.1016/j.bmcl.2005.10.032 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.8 Å)

Structure validation