Bace1 with Compound 30

Summary for 3IN3

DescriptorBeta-secretase 1, (5S)-2-amino-3-methyl-5-pyridin-4-yl-5-(3-pyridin-3-ylphenyl)-3,5-dihydro-4H-imidazol-4-one (3 entities in total)
Functional Keywordsbace1, inhibitor, alternative splicing, aspartyl protease, disulfide bond, glycoprotein, hydrolase, membrane, polymorphism, protease, transmembrane, zymogen
Biological sourceHomo sapiens (human)
Cellular locationMembrane; Single-pass type I membrane protein P56817
Total number of polymer chains1
Total molecular weight46784.36
Olland, A.M. (deposition date: 2009-08-11, release date: 2010-01-19, Last modification date: 2011-07-13)
Primary citation
Malamas, M.S.,Barnes, K.,Johnson, M.,Hui, Y.,Zhou, P.,Turner, J.,Hu, Y.,Wagner, E.,Fan, K.,Chopra, R.,Olland, A.,Bard, J.,Pangalos, M.,Reinhart, P.,Robichaud, A.J.
Di-substituted pyridinyl aminohydantoins as potent and highly selective human beta-secretase (BACE1) inhibitors.
Bioorg.Med.Chem., 18:630-639, 2010
PubMed: 20045648 (PDB entries with the same primary citation)
DOI: 10.1016/j.bmc.2009.12.007
MImport into Mendeley
Experimental method
NMR Information

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.22940.6%2.9%7.0%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution