Pyrazolyl and Thienyl Aminohydantoins as Potent BACE1 Inhibitors

Summary for 3S7L

DescriptorBeta-secretase 1, (5S)-2-amino-5-(1-ethyl-1H-pyrazol-4-yl)-3-methyl-5-[3-(pyrimidin-5-yl)phenyl]-3,5-dihydro-4H-imidazol-4-one (3 entities in total)
Functional Keywordsaspartyl protease, disulfide bond, protease, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
Biological sourceHomo sapiens (human)
Cellular locationMembrane; Single-pass type I membrane protein P56817
Total number of polymer chains1
Total molecular weight46802.38
Chopra, R.,Olland, A.,Svenson, K. (deposition date: 2011-05-26, release date: 2011-08-31)
Primary citation
Malamas, M.S.,Erdei, J.,Gunawan, I.,Barnes, K.,Hui, Y.,Johnson, M.,Robichaud, A.,Zhou, P.,Yan, Y.,Solvibile, W.,Turner, J.,Fan, K.Y.,Chopra, R.,Bard, J.,Pangalos, M.N.
New pyrazolyl and thienyl aminohydantoins as potent BACE1 inhibitors: Exploring the S2' region.
Bioorg.Med.Chem.Lett., 21:5164-5170, 2011
PubMed: 21835615 (PDB entries with the same primary citation)
DOI: 10.1016/j.bmcl.2011.07.057
MImport into Mendeley
Experimental method
NMR Information

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.22060.6%2.9%9.2%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
Download full validation report