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Structure paper

TitleDiscovery of Potent, Selective, and Peripherally Restricted Pan-Trk Kinase Inhibitors for the Treatment of Pain.
Journal, issue, pagesJ. Med. Chem., Vol. 61, Page 6779-6800, Year 2018
Publish dateMay 29, 2018 (structure data deposition date)
AuthorsBagal, S.K. / Andrews, M. / Bechle, B.M. / Bian, J. / Bilsland, J. / Blakemore, D.C. / Braganza, J.F. / Bungay, P.J. / Corbett, M.S. / Cronin, C.N. ...Bagal, S.K. / Andrews, M. / Bechle, B.M. / Bian, J. / Bilsland, J. / Blakemore, D.C. / Braganza, J.F. / Bungay, P.J. / Corbett, M.S. / Cronin, C.N. / Cui, J.J. / Dias, R. / Flanagan, N.J. / Greasley, S.E. / Grimley, R. / James, K. / Johnson, E. / Kitching, L. / Kraus, M.L. / McAlpine, I. / Nagata, A. / Ninkovic, S. / Omoto, K. / Scales, S. / Skerratt, S.E. / Sun, J. / Tran-Dube, M. / Waldron, G.J. / Wang, F. / Warmus, J.S.
External linksJ. Med. Chem. / PubMed:29944371
MethodsX-ray diffraction
Resolution2.11 - 2.91 Å
Structure data

PDB-6dkb:
Crystal structure of Trk-A in complex with the Pan-Trk Kinase Inhibitor, compound 10b.
Method: X-RAY DIFFRACTION / Resolution: 2.68 Å

PDB-6dkg:
Crystal structure of Trk-A in complex with the Pan-Trk Kinase Inhibitor, compound 13b.
Method: X-RAY DIFFRACTION / Resolution: 2.53 Å

PDB-6dki:
Crystal structure of Trk-A in complex with the Pan-Trk Kinase Inhibitor, compound 19.
Method: X-RAY DIFFRACTION / Resolution: 2.11 Å

PDB-6dkw:
Crystal structure of Trk-A in complex with the Pan-Trk Kinase Inhibitor, compound 3.
Method: X-RAY DIFFRACTION / Resolution: 2.91 Å

Chemicals

ChemComp-FKY:
2-{[(3R,4S)-3-fluoro-1-{[4-(trifluoromethoxy)phenyl]acetyl}piperidin-4-yl]oxy}-5-(1-methyl-1H-imidazol-4-yl)pyridine-3-carboxamide

ChemComp-HOH:
WATER

ChemComp-22L:
5-phenylthieno[2,3-d]pyrimidin-4(3H)-one

ChemComp-GO7:
2-{[(3R,4S)-3-fluoro-1-{[4-(trifluoromethoxy)phenyl]acetyl}piperidin-4-yl]oxy}-4-(2-hydroxy-2-methylpropoxy)benzamide

ChemComp-GOD:
6-amino-5-{[(3S)-4,4-difluoro-1-{[4-(trifluoromethoxy)phenyl]acetyl}pyrrolidin-3-yl]oxy}-N-methylpyridine-3-carboxamide

ChemComp-GXA:
5-(1-methyl-1H-imidazol-4-yl)-2-[(1-{[4-(trifluoromethoxy)phenyl]acetyl}piperidin-4-yl)oxy]benzamide

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / Inhibitor Tyrosine kinase / TRANSFERASE / pan-Trk Kinase / Treatment for pain / TRANSFERASE-TRANSFERASE INHIBITOR complex

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