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Structure paper

TitleOptimization of Fused Bicyclic Allosteric SHP2 Inhibitors.
Journal, issue, pagesJ. Med. Chem., Vol. 62, Page 1781-1792, Year 2019
Publish dateSep 4, 2018 (structure data deposition date)
AuthorsBagdanoff, J.T. / Chen, Z. / Acker, M. / Chen, Y.N. / Chan, H. / Dore, M. / Firestone, B. / Fodor, M. / Fortanet, J. / Hentemann, M. ...Bagdanoff, J.T. / Chen, Z. / Acker, M. / Chen, Y.N. / Chan, H. / Dore, M. / Firestone, B. / Fodor, M. / Fortanet, J. / Hentemann, M. / Kato, M. / Koenig, R. / LaBonte, L.R. / Liu, S. / Mohseni, M. / Ntaganda, R. / Sarver, P. / Smith, T. / Sendzik, M. / Stams, T. / Spence, S. / Towler, C. / Wang, H. / Wang, P. / Williams, S.L. / LaMarche, M.J.
External linksJ. Med. Chem. / PubMed:30688462
MethodsX-ray diffraction
Resolution2.05 - 2.21 Å
Structure data

PDB-6md9:
NON-RECEPTOR PROTEIN TYROSINE PHOSPHATASE SHP2 IN COMPLEX WITH ALLOSTERIC INHIBITOR Isoxazolo-pyridinone 3
Method: X-RAY DIFFRACTION / Resolution: 2.12 Å

PDB-6mda:
Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Pyrazolo-pyridine 4
Method: X-RAY DIFFRACTION / Resolution: 2.21 Å

PDB-6mdc:
Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Pyrazolo-pyrimidinone 1 SHP389
Method: X-RAY DIFFRACTION / Resolution: 2.14 Å

PDB-6mdd:
Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Imidazo-pyridine 24
Method: X-RAY DIFFRACTION / Resolution: 2.05 Å

Chemicals

ChemComp-JEJ:
3-(2-chlorophenyl)-6-{4-[(dimethylamino)methyl]phenyl}-5-methyl[1,2]oxazolo[4,5-c]pyridin-4(5H)-one

ChemComp-PO4:
PHOSPHATE ION

ChemComp-HOH:
WATER

ChemComp-JED:
3-(4-bromophenyl)-6-(4-methylphenyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

ChemComp-JEA:
6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[3-chloro-2-(cyclopropylamino)pyridin-4-yl]-5-methyl-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

ChemComp-JE7:
5-[(2,3-dichlorophenyl)sulfanyl]-3H-imidazo[4,5-b]pyridin-2-amine

Source
  • homo sapiens (human)
KeywordsHYDROLASE/HYDROLASE INHIBITOR / SHP2 / PTPN11 / PROTEIN TYROSINE PHOSPHATASE / PHOSPHATASE / ALLOSTERIC INHIBITOR / HYDROLASE-HYDROLASE INHIBITOR COMPLEX / HYDROLASE

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