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TitleDiscovery of a Selective Kinase Inhibitor (TAK-632) Targeting Pan-RAF Inhibition: Design, Synthesis, and Biological Evaluation of C-7-Substituted 1,3-Benzothiazole Derivatives.
Journal, issue, pagesJ. Med. Chem., Vol. 56, Page 6478-6494, Year 2013
Publish dateMay 17, 2013 (structure data deposition date)
AuthorsOkaniwa, M. / Hirose, M. / Arita, T. / Yabuki, M. / Nakamura, A. / Takagi, T. / Kawamoto, T. / Uchiyama, N. / Sumita, A. / Tsutsumi, S. ...Okaniwa, M. / Hirose, M. / Arita, T. / Yabuki, M. / Nakamura, A. / Takagi, T. / Kawamoto, T. / Uchiyama, N. / Sumita, A. / Tsutsumi, S. / Tottori, T. / Inui, Y. / Sang, B.C. / Yano, J. / Aertgeerts, K. / Yoshida, S. / Ishikawa, T.
External linksJ. Med. Chem. / PubMed:23906342
MethodsX-ray diffraction
Resolution2.93 - 3.3 Å
Structure data

PDB-4ksp:
Crystal Structure of Human B-raf bound to a DFG-out Inhibitor TAK-632
Method: X-RAY DIFFRACTION / Resolution: 2.93 Å

PDB-4ksq:
Crystal Structure of Human B-raf bound to a DFG-out Inhibitor 5B
Method: X-RAY DIFFRACTION / Resolution: 3.3 Å

Chemicals

ChemComp-1SU:
N-{7-cyano-6-[4-fluoro-3-({[3-(trifluoromethyl)phenyl]acetyl}amino)phenoxy]-1,3-benzothiazol-2-yl}cyclopropanecarboxamide

ChemComp-HOH:
WATER

ChemComp-1SW:
N-{7-cyano-6-[4-fluoro-3-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-1,3-benzothiazol-2-yl}cyclopropanecarboxamide

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / human serine/theronine protein Kinase / kinase drug complex / TRANSFERASE-TRANSFERASE INHIBITOR complex

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