Atomistic ensemble of active SHP2

SHP2 phosphatase plays an important role in regulating several intracellular signaling pathways. Pathogenic mutations of SHP2 cause developmental disorders and are linked to hematological malignancies and cancer. This dataset contains the atomistic ensemble of the constitutively active E76K mutant of SHP2 generated by molecular dynamics simulations in solution and validated by accurate explicit-solvent SAXS curve predictions.

SHP2磷酸酶（SHP2 phosphatase）在调控多条细胞内信号通路中发挥关键作用。SHP2的致病性突变可诱发发育障碍，且与血液系统恶性肿瘤及癌症存在紧密关联。本数据集包含组成型激活的SHP2 E76K突变体的原子级系综，该系综通过溶液环境中的分子动力学模拟生成，并经精准的显式溶剂小角X射线散射（Small Angle X-ray Scattering, SAXS）曲线预测完成验证。