Bace1 in complex with the aminopyridine Compound 44

Summary for 3L38

DescriptorBeta-secretase 1, 6-({2-(2-chlorophenyl)-5-[4-(pyrimidin-5-yloxy)phenyl]-1H-pyrrol-1-yl}methyl)pyridin-2-amine (3 entities in total)
Functional Keywordsbeta-secretase, bace-1, aminopyridine, inhibitor, aspartyl protease, disulfide bond, protease, transmembrane, zymogen, hydrolase
Biological sourceHomo sapiens (human)
Cellular locationMembrane; Single-pass type I membrane protein P56817
Total number of polymer chains1
Total molecular weight46894.9
Olland, A.M.,Chopra, R. (deposition date: 2009-12-16, release date: 2010-04-28, Last modification date: 2011-07-13)
Primary citation
Malamas, M.S.,Barnes, K.,Hui, Y.,Johnson, M.,Lovering, F.,Condon, J.,Fobare, W.,Solvibile, W.,Turner, J.,Hu, Y.,Manas, E.S.,Fan, K.,Olland, A.,Chopra, R.,Bard, J.,Pangalos, M.N.,Reinhart, P.,Robichaud, A.J.
Novel pyrrolyl 2-aminopyridines as potent and selective human beta-secretase (BACE1) inhibitors.
Bioorg.Med.Chem.Lett., 20:2068-2073, 2010
PubMed: 20223661 (PDB entries with the same primary citation)
DOI: 10.1016/j.bmcl.2010.02.075
MImport into Mendeley
Experimental method
NMR Information

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.23990.3%1.6%8.0%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution