Molecular Dynamics Simulations of Human FOXO3 Reveal Intrinsically Disordered Regions Spread Spatially by Intramolecular Electrostatic Repulsion.

ABSTRACT: The human transcription factor FOXO3 (a member of the 'forkhead' family of transcription factors) controls a variety of cellular functions that make it a highly relevant target for intervention in anti-cancer and anti-aging therapies. FOXO3 is a mostly intrinsically disordered protein (IDP). Absence of knowledge of its structural properties outside the DNA-binding domain constitutes a considerable obstacle to a better understanding of structure/function relationships. Here, I present extensive molecular dynamics (MD) simulation data based on implicit solvation models of the entire FOXO3/DNA complex, and accelerated MD simulations under explicit solvent conditions of a central region of particular structural interest (FOXO3^120-530). A new graphical tool for studying and visualizi

SUBMITTER: Weinzierl ROJ 

PROVIDER: S-EPMC8228108 | biostudies-literature | 2021 Jun

REPOSITORIES: biostudies-literature