ITK kinase domain with compound 27 (N-{1-[(1R)-3-(DIMETHYLAMINO)-1-PHENYLPROPYL]-1H-PYRAZOL-4-YL}-6-(1H-PYRAZOL-4-YL)-1H-INDAZOLE-3-CARBOXAMIDE)

Summary for 4PPC

Related4PP9 4PPA 4PPB
DescriptorTyrosine-protein kinase ITK/TSK, N-{1-[(1R)-3-(dimethylamino)-1-phenylpropyl]-1H-pyrazol-4-yl}-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide (2 entities in total)
Functional Keywordsprotein kinase, phospho-transfer, transferase-transferase inhibitor complex, transferase/transferase inhibitor
Biological sourceHomo sapiens (human)
Cellular locationCytoplasm  Q08881
Total number of polymer chains2
Total molecular weight61338.04
Eigenbrot, C.,Shia, S. (deposition date: 2014-02-26, release date: 2014-06-04, Last modification date: 2018-01-31)
Primary citation
Pastor, R.M.,Burch, J.D.,Magnuson, S.,Ortwine, D.F.,Chen, Y.,De La Torre, K.,Ding, X.,Eigenbrot, C.,Johnson, A.,Liimatta, M.,Liu, Y.,Shia, S.,Wang, X.,Wu, L.C.,Pei, Z.
Discovery and optimization of indazoles as potent and selective interleukin-2 inducible T cell kinase (ITK) inhibitors.
Bioorg.Med.Chem.Lett., 24:2448-2452, 2014
PubMed: 24767842 (PDB entries with the same primary citation)
DOI: 10.1016/j.bmcl.2014.04.023
MImport into Mendeley
Experimental method

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.27220.2%3.7%3.9%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution

More Asymmetric unit images

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Molmil generated image of 4ppc
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