Cathepsin K in complex with a non-selective 2-cyano-pyrimidine inhibitor

Summary for 3KWZ

DescriptorCathepsin K, SULFATE ION, 4-(3-piperidin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile, ... (4 entities in total)
Functional Keywordscathepsin k, enzyme inhibitor, covalent reversible inhibitor, disease mutation, disulfide bond, glycoprotein, hydrolase, lysosome, protease, thiol protease, zymogen
Biological sourceHomo sapiens (human)
Cellular locationLysosome P43235
Total number of polymer chains1
Total molecular weight24474.26
Fradera, X.,Uitdehaag, J.C.M.,van Zeeland, M. (deposition date: 2009-12-02, release date: 2010-03-02, Last modification date: 2017-11-01)
Primary citation
Rankovic, Z.,Cai, J.,Kerr, J.,Fradera, X.,Robinson, J.,Mistry, A.,Hamilton, E.,McGarry, G.,Andrews, F.,Caulfield, W.,Cumming, I.,Dempster, M.,Waller, J.,Scullion, P.,Martin, I.,Mitchell, A.,Long, C.,Baugh, M.,Westwood, P.,Kinghorn, E.,Bruin, J.,Hamilton, W.,Uitdehaag, J.,van Zeeland, M.,Potin, D.,Saniere, L.,Fouquet, A.,Chevallier, F.,Deronzier, H.,Dorleans, C.,Nicolai, E.
Design and optimization of a series of novel 2-cyano-pyrimidines as cathepsin K inhibitors
Bioorg.Med.Chem.Lett., 20:1524-1527, 2010
PubMed: 20149657 (PDB entries with the same primary citation)
DOI: 10.1016/j.bmcl.2010.01.100
MImport into Mendeley
Experimental method

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.29880 5.2% 0.5%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
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PDB entries from 2020-10-28