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Structure paper

TitleBinding or bending: distinction of allosteric Abl kinase agonists from antagonists by an NMR-based conformational assay.
Journal, issue, pagesJ. Am. Chem. Soc., Vol. 132, Page 7043-7048, Year 2010
Publish dateApr 29, 2010 (structure data deposition date)
AuthorsJahnke, W. / Grotzfeld, R.M. / Pelle, X. / Strauss, A. / Fendrich, G. / Cowan-Jacob, S.W. / Cotesta, S. / Fabbro, D. / Furet, P. / Mestan, J. / Marzinzik, A.L.
External linksJ. Am. Chem. Soc. / PubMed:20450175
MethodsX-ray diffraction
Resolution1.8 - 1.95 Å
Structure data

PDB-3ms9:
ABL kinase in complex with imatinib and a fragment (FRAG1) in the myristate pocket
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-3mss:
Abl kinase in complex with imatinib and fragment (FRAG2) in the myristate site
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

Chemicals

ChemComp-STI:
4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE / medication, inhibitor*YM

ChemComp-MS9:
methyl 2-amino-4-chlorobenzoate

ChemComp-CL:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-MS7:
O-benzyl-N-methyl-L-tyrosinamide

Source
  • mus musculus (house mouse)
KeywordsTRANSFERASE/TRANSFERASE REGULATOR / kinase / fragment-based screening / FBS / TRANSFERASE / TRANSFERASE-TRANSFERASE REGULATOR complex / TRANSFERASE/TRANSFERASE INHIBITOR / TRANSFERASE-TRANSFERASE INHIBITOR complex

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