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Structure paper

TitleDiscovery of a Noncovalent, Mutant-Selective Epidermal Growth Factor Receptor Inhibitor.
Journal, issue, pagesJ. Med. Chem., Vol. 59, Page 9080-9093, Year 2016
Publish dateJan 4, 2016 (structure data deposition date)
AuthorsChan, B.K. / Hanan, E.J. / Bowman, K.K. / Bryan, M.C. / Burdick, D. / Chan, E. / Chen, Y. / Clausen, S. / Dela Vega, T. / Dotson, J. ...Chan, B.K. / Hanan, E.J. / Bowman, K.K. / Bryan, M.C. / Burdick, D. / Chan, E. / Chen, Y. / Clausen, S. / Dela Vega, T. / Dotson, J. / Eigenbrot, C. / Elliott, R.L. / Heald, R.A. / Jackson, P.S. / Knight, J.D. / La, H. / Lainchbury, M.D. / Malek, S. / Purkey, H.E. / Schaefer, G. / Schmidt, S. / Seward, E.M. / Sideris, S. / Shao, L. / Wang, S. / Yeap, S.K. / Yen, I. / Yu, C. / Heffron, T.P.
External linksJ. Med. Chem. / PubMed:27564586
MethodsX-ray diffraction
Resolution2.46 - 2.62 Å
Structure data

PDB-5hcx:
EGFR kinase domain mutant "TMLR" with azabenzimidazole compound 7
Method: X-RAY DIFFRACTION / Resolution: 2.6 Å

PDB-5hcy:
EGFR kinase domain mutant "TMLR" with 3-carboxamide azaindole compound 13
Method: X-RAY DIFFRACTION / Resolution: 2.46 Å

PDB-5hcz:
EGFR kinase domain mutant "TMLR" with 3-azetidinyl azaindazole compound 21
Method: X-RAY DIFFRACTION / Resolution: 2.62 Å

Chemicals

ChemComp-SO4:
SULFATE ION

ChemComp-60B:
~{N}-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-2-methyl-1-propan-2-yl-imidazo[4,5-c]pyridin-6-amine

ChemComp-HOH:
WATER

ChemComp-60D:
6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-~{N}-(oxan-4-yl)-1-propan-2-yl-pyrrolo[3,2-c]pyridine-3-carboxamide

ChemComp-60E:
2-[1-[1-[(2~{S})-butan-2-yl]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-3-yl]azetidin-3-yl]propan-2-ol

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / protein kinase / inhibitor / TRANSFERASE-TRANSFERASE INHIBITOR complex

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