BACE1 with Compound 1

Summary for 2QU2

DescriptorBeta-secretase 1, N-[amino(imino)methyl]-2-(2,5-diphenyl-1H-pyrrol-1-yl)acetamide (3 entities in total)
Functional Keywordsbace1, inhibitor, acylguanidine, alternative splicing, aspartyl protease, glycoprotein, hydrolase, membrane, protease, transmembrane, zymogen
Biological sourceHomo sapiens (Human)
Cellular locationMembrane; Single-pass type I membrane protein P56817
Total number of polymer chains1
Total molecular weight46759.35
Chopra, R. (deposition date: 2007-08-03, release date: 2008-08-05, Last modification date: 2011-07-13)
Primary citation
Fobare, W.F.,Solvibile, W.R.,Robichaud, A.J.,Malamas, M.S.,Manas, E.,Turner, J.,Hu, Y.,Wagner, E.,Chopra, R.,Cowling, R.,Jin, G.,Bard, J.
Thiophene substituted acylguanidines as BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 17:5353-5356, 2007
PubMed: 17761418 (PDB entries with the same primary citation)
DOI: 10.1016/j.bmcl.2007.08.010
MImport into Mendeley
Experimental method
NMR Information

Structure validation

ClashscoreRamachandran outliersSidechain outliers244.3%13.0%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
Download full validation report