4DMX

Cathepsin K inhibitor

Summary for 4DMX

Related4DMY
DescriptorCathepsin K, (1R,2R)-N-(1-cyanocyclopropyl)-2-{[4-(4-fluorophenyl)piperazin-1-yl]carbonyl}cyclohexanecarboxamide, GLYCEROL, ... (4 entities in total)
Functional Keywordscathepsin k inhibitor, osteoarthritis, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
Biological sourceHomo sapiens (human)
Cellular locationLysosome P43235
Total number of polymer chains1
Total molecular weight24014.05
Authors
Primary citation
Dossetter, A.G.,Beeley, H.,Bowyer, J.,Cook, C.R.,Crawford, J.J.,Finlayson, J.E.,Heron, N.M.,Heyes, C.,Highton, A.J.,Hudson, J.A.,Jestel, A.,Kenny, P.W.,Krapp, S.,Martin, S.,MacFaul, P.A.,McGuire, T.M.,Gutierrez, P.M.,Morley, A.D.,Morris, J.J.,Page, K.M.,Ribeiro, L.R.,Sawney, H.,Steinbacher, S.,Smith, C.,Vickers, M.
(1R,2R)-N-(1-cyanocyclopropyl)-2-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexanecarboxamide (AZD4996): a potent and highly selective cathepsin K inhibitor for the treatment of osteoarthritis.
J.Med.Chem., 55:6363-6374, 2012
PubMed: 22742641 (PDB entries with the same primary citation)
DOI: 10.1021/jm3007257
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (1.7 Å)
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Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.212201.2%0.5%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution