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TitleDesign, synthesis and structure-activity relationships of a novel class of sulfonylpyridine inhibitors of Interleukin-2 inducible T-cell kinase (ITK).
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 24, Page 5818-5823, Year 2014
Publish dateMay 13, 2014 (structure data deposition date)
AuthorsTrani, G. / Barker, J.J. / Bromidge, S.M. / Brookfield, F.A. / Burch, J.D. / Chen, Y. / Eigenbrot, C. / Heifetz, A. / Ismaili, M.H. / Johnson, A. ...Trani, G. / Barker, J.J. / Bromidge, S.M. / Brookfield, F.A. / Burch, J.D. / Chen, Y. / Eigenbrot, C. / Heifetz, A. / Ismaili, M.H. / Johnson, A. / Krulle, T.M. / MacKinnon, C.H. / Maghames, R. / McEwan, P.A. / Montalbetti, C.A. / Ortwine, D.F. / Perez-Fuertes, Y. / Vaidya, D.G. / Wang, X. / Zarrin, A.A. / Pei, Z.
External linksBioorg. Med. Chem. Lett. / PubMed:25455497
MethodsX-ray diffraction
Resolution2.45 Å
Structure data

PDB-4qd6:
ITK kinase domain in complex with inhibitor compound
Method: X-RAY DIFFRACTION / Resolution: 2.45 Å

Chemicals

ChemComp-30T:
trans-4-({6-[(5-phenyl-1H-pyrazol-3-yl)amino]-4-(phenylsulfonyl)pyridin-2-yl}amino)cyclohexanol

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsTransferase/transferase inhibitor / protein kinase / phosphotransfer catalyst / Transferase-transferase inhibitor complex

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