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Structure paper

TitleStructural Mechanism of the Pan-BCR-ABL Inhibitor Ponatinib (AP24534): Lessons for Overcoming Kinase Inhibitor Resistance.
Journal, issue, pagesChem. Biol. Drug Des., Vol. 77, Page 1-11, Year 2011
Publish dateSep 22, 2010 (structure data deposition date)
AuthorsZhou, T. / Commodore, L. / Huang, W.S. / Wang, Y. / Thomas, M. / Keats, J. / Xu, Q. / Rivera, V.M. / Shakespeare, W.C. / Clackson, T. ...Zhou, T. / Commodore, L. / Huang, W.S. / Wang, Y. / Thomas, M. / Keats, J. / Xu, Q. / Rivera, V.M. / Shakespeare, W.C. / Clackson, T. / Dalgarno, D.C. / Zhu, X.
External linksChem. Biol. Drug Des. / PubMed:21118377
MethodsX-ray diffraction
Resolution1.95 - 2.2 Å
Structure data

PDB-3oxz:
Crystal structure of ABL kinase domain bound with a DFG-out inhibitor AP24534
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-3oy3:
Crystal structure of ABL T315I mutant kinase domain bound with a DFG-out inhibitor AP24589
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

Chemicals

ChemComp-0LI:
3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzam / medication*YM

ChemComp-HOH:
WATER

ChemComp-XY3:
5-[(5-{[4-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-3-(trifluoromethyl)phenyl]carbamoyl}-2-methylphenyl)ethynyl]-1-methyl-1H-imidazole-2-carboxamide

Source
  • mus musculus (house mouse)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / protein-inhibitor complex / protein kinase two-domain fold / phosphotransferase / ATP binding / phosphorylation / TRANSFERASE-TRANSFERASE INHIBITOR complex

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