Bace1 with the aminohydantoin Compound S-34

Summary for 3INE

Related3IND 3INF 3INH
DescriptorBeta-secretase 1, (5S)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methyl-5-[(3S,5S,7S)-tricyclo[,7~]dec-1-yl]-3,5-dihydro-4H-imidazol-4-one (3 entities in total)
Functional Keywordsbace1, xray, 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 weight46808.47
Olland, A.M.,Chopra, R. (deposition date: 2009-08-12, release date: 2010-03-02, Last modification date: 2011-07-13)
Primary citation
Malamas, M.S.,Erdei, J.,Gunawan, I.,Turner, J.,Hu, Y.,Wagner, E.,Fan, K.,Chopra, R.,Olland, A.,Bard, J.,Jacobsen, S.,Magolda, R.L.,Pangalos, M.,Robichaud, A.J.
Design and synthesis of 5,5'-disubstituted aminohydantoins as potent and selective human beta-secretase (BACE1) inhibitors.
J.Med.Chem., 53:1146-1158, 2010
PubMed: 19968289 (PDB entries with the same primary citation)
DOI: 10.1021/jm901414e
MImport into Mendeley
Experimental method
NMR Information

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.26781.1%1.6%12.8%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution