3O0U

Cathepsin K covalently bound to a cyano-pyrimidine inhibitor with improved selectivity over hERG

Summary for 3O0U

• Entry DOI: 10.2210/pdb3o0u/pdb
• Descriptor: Cathepsin K, 3-{2-[(E)-iminomethyl]-6-propylpyrimidin-4-yl}-N,N-dimethyl-5-(trifluoromethyl)benzamide (3 entities in total)
• Functional Keywords: hydrolase, covalent 2-cyano-pyrimidine inhibitor, reversible covalent bond between cys25 and ligand, bone, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
• Biological source: Homo sapiens (human)
• Cellular location: Lysosome: P43235
• Total number of polymer chains: 1
• Total formula weight: 23887.85

Authors

Fradera, X.,van Zeeland, M.,Uitdehaag, J.C.M. (deposition date: 2010-07-20, release date: 2011-03-30, Last modification date: 2024-04-03)

• Primary citation: Rankovic, Z.,Cai, J.,Kerr, J.,Fradera, X.,Robinson, J.,Mistry, A.,Finlay, W.,McGarry, G.,Andrews, F.,Caulfield, W.,Cumming, I.,Dempster, M.,Waller, J.,Arbuckle, W.,Anderson, M.,Martin, I.,Mitchell, A.,Long, C.,Baugh, M.,Westwood, P.,Kinghorn, E.,Jones, P.,Uitdehaag, J.C.,van Zeeland, M.,Potin, D.,Saniere, L.,Fouquet, A.,Chevallier, F.,Deronzier, H.,Dorleans, C.,Nicolai, E.; Optimisation of 2-cyano-pyrimidine inhibitors of cathepsin K: improving selectivity over hERG.; Bioorg.Med.Chem.Lett., 20:6237-6241, 2010; PubMed: 20843687; DOI: 10.1016/j.bmcl.2010.08.101

Experimental method

X-RAY DIFFRACTION (1.8 Å)