X-ray structure of Bace-1 in complex with compound 3.b.10

Summary for 2ZDZ

Related2QU2 2QU3
DescriptorBeta-secretase 1, N-carbamimidoyl-2-[2-(2-chlorophenyl)-5-[4-(4-ethanoylphenoxy)phenyl]pyrrol-1-yl]ethanamide (3 entities in total)
Functional Keywordsbace, aspartyl protease, acylguanidine inhibitor, alternative splicing, glycoprotein, hydrolase, membrane, transmembrane, zymogen
Biological sourceHomo sapiens (Human)
Cellular locationMembrane; Single-pass type I membrane protein P56817
Total number of polymer chains1
Total molecular weight46927.93
Chopra, R.,Olland, A. (deposition date: 2007-12-04, release date: 2008-12-09, Last modification date: 2011-07-13)
Primary citation
Cole, D.C.,Stock, J.R.,Chopra, R.,Cowling, R.,Ellingboe, J.W.,Fan, K.Y.,Harrison, B.L.,Hu, Y.,Jacobsen, S.,Jennings, L.D.,Jin, G.,Lohse, P.A.,Malamas, M.S.,Manas, E.S.,Moore, W.J.,O'Donnell, M.M.,Olland, A.M.,Robichaud, A.J.,Svenson, K.,Wu, J.,Wagner, E.,Bard, J.
Acylguanidine inhibitors of beta-secretase: optimization of the pyrrole ring substituents extending into the S1 and S3 substrate binding pockets.
Bioorg.Med.Chem.Lett., 18:1063-1066, 2008
PubMed: 18162398 (PDB entries with the same primary citation)
DOI: 10.1016/j.bmcl.2007.12.010
MImport into Mendeley
Experimental method
NMR Information

Structure validation

ClashscoreRamachandran outliersSidechain outliers30.8%4.5%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution