About: The RMSD of all backbone atoms in three systems: SHP2WT in black, SHP2WT-SHP099 in blue, SHP2E69K in red and SHP2E69K-SHP099 complex in green.

PDB ID – not available

Exploring the dynamic mechanism of allosteric drug SHP099 inhibiting SHP2E69K 1

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Details.

Scientist
Shan Du, Xin-hua Lu, Wei-Ya Li, Li-Peng Li, Yang-Chun Ma, Liang Zhou, Jing-Wei Wu, Ying Ma & Run-Ling Wang
Protein
SHP2E69K-SHP099
Ligand
SHP099
Simulation Duration
200-ns
InChIKey
DRLFMBDRBRZALE-UHFFFAOYSA-N
SMILES
CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC
Molecular Formula
C13H16N2O2
Protein Details
SHP2 as a non-receptor type protein tyrosine phosphatase is encoded by the PTPN11 gene [1, 2]. The expression of SHP2 is ubiquitous, so it plays a vital role in cell survival, proliferation as well as migration
Ligand Details
SHP099 is a highly potent, selective and orally bioavailable small-molecule SHP2 inhibitor with an IC50 value of 0.071 μM and shows no activity agains.
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