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Structure paper

TitleCovalent inhibitors of interleukin-2 inducible T cell kinase (itk) with nanomolar potency in a whole-blood assay.
Journal, issue, pagesJ. Med. Chem., Vol. 55, Page 10047-10063, Year 2012
Publish dateOct 1, 2012 (structure data deposition date)
AuthorsZapf, C.W. / Gerstenberger, B.S. / Xing, L. / Limburg, D.C. / Anderson, D.R. / Caspers, N. / Han, S. / Aulabaugh, A. / Kurumbail, R. / Shakya, S. ...Zapf, C.W. / Gerstenberger, B.S. / Xing, L. / Limburg, D.C. / Anderson, D.R. / Caspers, N. / Han, S. / Aulabaugh, A. / Kurumbail, R. / Shakya, S. / Li, X. / Spaulding, V. / Czerwinski, R.M. / Seth, N. / Medley, Q.G.
External linksJ. Med. Chem. / PubMed:23098091
MethodsX-ray diffraction
Resolution1.43 - 1.48 Å
Structure data

PDB-4hct:
Crystal structure of ITK in complex with compound 52
Method: X-RAY DIFFRACTION / Resolution: 1.48 Å

PDB-4hcu:
Crystal structure of ITK in complext with compound 40
Method: X-RAY DIFFRACTION / Resolution: 1.43 Å

PDB-4hcv:
Crystal structure of ITK in complex with compound 53
Method: X-RAY DIFFRACTION / Resolution: 1.48 Å

Chemicals

ChemComp-18R:
3-{1-[(3R)-1-acryloylpiperidin-3-yl]-4-amino-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-(3-tert-butylphenyl)benzamide

ChemComp-HOH:
WATER

ChemComp-13L:
3-{4-amino-1-[(3R)-1-propanoylpiperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-[4-(propan-2-yl)phenyl]benzamide

ChemComp-13J:
3-{4-amino-1-[(3S)-1-propanoylpiperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-[4-(propan-2-yl)phenyl]benzamide

Source
  • homo sapiens (human)
Keywordstransferase/transferase inhibitor / Kinase / transferase-transferase inhibitor complex

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