Pyrazole-based Cathepsin S Inhibitors with Arylalkynes as P1 Binding Elements

Summary for 3IEJ

DescriptorCathepsin S, 2-[3-{4-chloro-3-[(4-chlorophenyl)ethynyl]phenyl}-1-(3-morpholin-4-ylpropyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethanol (3 entities in total)
Functional Keywordscathepsin s, disulfide bond, glycoprotein, hydrolase, lysosome, polymorphism, protease, thiol protease, zymogen
Biological sourceHomo sapiens (human)
Cellular locationLysosome P25774
Total number of polymer chains2
Total molecular weight49969.69
Bembenek, S. (deposition date: 2009-07-22, release date: 2009-10-06, Last modification date: 2011-07-13)
Primary citation
Ameriks, M.K.,Axe, F.U.,Bembenek, S.D.,Edwards, J.P.,Gu, Y.,Karlsson, L.,Randal, M.,Sun, S.,Thurmond, R.L.,Zhu, J.
Pyrazole-based cathepsin S inhibitors with arylalkynes as P1 binding elements.
Bioorg.Med.Chem.Lett., 19:6131-6134, 2009
PubMed: 19773165 (PDB entries with the same primary citation)
DOI: 10.1016/j.bmcl.2009.09.014
MImport into Mendeley
Experimental method

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.269608.1%0MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution