6MD7

Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Pyrimidinone 7

Summary for 6MD7

DescriptorTyrosine-protein phosphatase non-receptor type 11, 2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5-{[2-(trifluoromethyl)pyridin-3-yl]sulfanyl}pyrimidin-4(3H)-one, PHOSPHATE ION, ... (4 entities in total)
Functional Keywordsshp2, ptpn11, protein tyrosine phosphatase, phosphatase, allosteric inhibitor, hydrolase-hydrolase inhibitor complex, hydrolase, hydrolase/hydrolase inhibitor
Biological sourceHomo sapiens (Human)
Total number of polymer chains2
Total molecular weight122513.62
Authors
Fodor, M.,Stams, T. (deposition date: 2018-09-04, release date: 2019-02-13, Last modification date: 2019-03-13)
Primary citation
Sarver, P.,Acker, M.,Bagdanoff, J.T.,Chen, Z.,Chen, Y.N.,Chan, H.,Firestone, B.,Fodor, M.,Fortanet, J.,Hao, H.,Hentemann, M.,Kato, M.,Koenig, R.,LaBonte, L.R.,Liu, G.,Liu, S.,Liu, C.,McNeill, E.,Mohseni, M.,Sendzik, M.,Stams, T.,Spence, S.,Tamez, V.,Tichkule, R.,Towler, C.,Wang, H.,Wang, P.,Williams, S.L.,Yu, B.,LaMarche, M.J.
6-Amino-3-methylpyrimidinones as Potent, Selective, and Orally Efficacious SHP2 Inhibitors.
J. Med. Chem., 62:1793-1802, 2019
PubMed: 30688459 (PDB entries with the same primary citation)
DOI: 10.1021/acs.jmedchem.8b01726
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (1.96 Å)
?

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliers 0.2131 0.3% 2.4%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution

More Asymmetric unit images

Molmil generated image of 6md7
no rotation
Molmil generated image of 6md7
rotated about x axis by 90°
Molmil generated image of 6md7
rotated about y axis by 90°

More Biological unit images

Molmil generated image of 6md7
no rotation
Molmil generated image of 6md7
rotated about x axis by 90°
Molmil generated image of 6md7
rotated about y axis by 90°
(*)In the case of coarse surface representation, the asymmetric unit is shown as red ribbon representation.
Coordinate files for Biological unit (6md7.pdb2.gz [91.87 KB])
Coordinate files for Biological unit (6md7.pdb1.gz [92.43 KB])