Computational Elucidation of a Monobody Targeting the Phosphatase Domain of SHP2.

ABSTRACT: Src homology 2 (SH2) domain-containing phosphatase 2 (SHP2) is a key regulator in cellular signaling pathways because its dysregulation has been implicated in various pathological conditions, including cancers and developmental disorders. Despite its importance, the molecular basis of SHP2's regulatory mechanism remains poorly understood, hindering the development of effective targeted therapies. In this study, we utilized the high-specificity monobody Mb11 to investigate its interaction with the SHP2 phosphatase domain (PTP) using multiple replica molecular dynamics simulations. Our analyses elucidate the precise mechanisms through which Mb11 achieves selective recognition and stabilization of the SHP2-PTP domain, identifying key residues and interaction networks essential for its high bi

SUBMITTER: Wang Y 

PROVIDER: S-EPMC11853358 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature