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TitleAllosteric Inhibition of SHP2: Identification of a Potent, Selective, and Orally Efficacious Phosphatase Inhibitor.
Journal, issue, pagesJ. Med. Chem., Vol. 59, Page 7773-7782, Year 2016
Publish dateOct 28, 2015 (structure data deposition date)
AuthorsGarcia Fortanet, J. / Chen, C.H. / Chen, Y.N. / Chen, Z. / Deng, Z. / Firestone, B. / Fekkes, P. / Fodor, M. / Fortin, P.D. / Fridrich, C. ...Garcia Fortanet, J. / Chen, C.H. / Chen, Y.N. / Chen, Z. / Deng, Z. / Firestone, B. / Fekkes, P. / Fodor, M. / Fortin, P.D. / Fridrich, C. / Grunenfelder, D. / Ho, S. / Kang, Z.B. / Karki, R. / Kato, M. / Keen, N. / LaBonte, L.R. / Larrow, J. / Lenoir, F. / Liu, G. / Liu, S. / Lombardo, F. / Majumdar, D. / Meyer, M.J. / Palermo, M. / Perez, L. / Pu, M. / Ramsey, T. / Sellers, W.R. / Shultz, M.D. / Stams, T. / Towler, C. / Wang, P. / Williams, S.L. / Zhang, J.H. / LaMarche, M.J.
External linksJ. Med. Chem. / PubMed:27347692
MethodsX-ray diffraction
Resolution1.85 Å
Structure data

PDB-5ehp:
Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP836
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

Chemicals

ChemComp-5OA:
5-[2,3-bis(chloranyl)phenyl]-2-[(3~{R},5~{S})-3,5-dimethylpiperazin-1-yl]pyrimidin-4-amine

ChemComp-PO4:
PHOSPHATE ION

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsHydrolase/Hydrolase Inhibitor / Phosphatase PTP Inhibitor PTPN11 Allosteric / Hydrolase-Hydrolase Inhibitor complex

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