X-ray structure of Cathepsin K covalently bound to a triazine ligand

Summary for 3KW9

DescriptorCathepsin K, 4-(cyclohexylamino)-6-piperazin-1-yl-1,3,5-triazine-2-carbonitrile, trifluoroacetic acid, ... (4 entities in total)
Functional Keywordscysteine, thioimidate, disulfide bond, cys protease, inhibitor, non-peptide, hydrolase, protease, thiol protease, zymogen
Biological sourceHomo sapiens (human)
Cellular locationLysosome P43235
Total number of polymer chains1
Total molecular weight23924.87
Uitdehaag, J.C.M.,van Zeeland, M. (deposition date: 2009-12-01, 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 outliers0.253120.5%6.4%2.8%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution

More Asymmetric unit images

Molmil generated image of 3kw9
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Molmil generated image of 3kw9
rotated about x axis by 90°
Molmil generated image of 3kw9
rotated about y axis by 90°