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TitleDiscovery of novel irreversible inhibitors of interleukin (IL)-2-inducible tyrosine kinase (Itk) by targeting cysteine 442 in the ATP pocket.
Journal, issue, pagesJ. Biol. Chem., Vol. 288, Page 28195-28206, Year 2013
Publish dateMay 2, 2013 (structure data deposition date)
AuthorsHarling, J.D. / Deakin, A.M. / Campos, S. / Grimley, R. / Chaudry, L. / Nye, C. / Polyakova, O. / Bessant, C.M. / Barton, N. / Somers, D. ...Harling, J.D. / Deakin, A.M. / Campos, S. / Grimley, R. / Chaudry, L. / Nye, C. / Polyakova, O. / Bessant, C.M. / Barton, N. / Somers, D. / Barrett, J. / Graves, R.H. / Hanns, L. / Kerr, W.J. / Solari, R.
External linksJ. Biol. Chem. / PubMed:23935099
MethodsX-ray diffraction
Resolution2.18 Å
Structure data

PDB-4kio:
Kinase domain mutant of human Itk in complex with a covalently-binding inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.18 Å

Chemicals

ChemComp-G5K:
1-[(3S)-3-{[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino}pyrrolidin-1-yl]prop-2-en-1-one

ChemComp-G6K:
1-[(3S)-3-{[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino}pyrrolidin-1-yl]propan-1-one

ChemComp-SO4:
SULFATE ION

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsTransferase/Transferase inhibitor / KINASE DOMAIN / Transferase-Transferase inhibitor complex

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