Prediction of GluN2B-CT_1290-1310/DAPK1 Interaction by Protein⁻Peptide Docking and Molecular Dynamics Simulation.

ABSTRACT: The interaction of death-associated protein kinase 1 (DAPK1) with the 2B subunit (GluN2B) C-terminus of N-methyl-D-aspartate receptor (NMDAR) plays a critical role in the pathophysiology of depression and is considered a potential target for the structure-based discovery of new antidepressants. However, the 3D structures of C-terminus residues 1290⁻1310 of GluN2B (GluN2B-CT_1290-1310) remain elusive and the interaction between GluN2B-CT_1290-1310 and DAPK1 is unknown. In this study, the mechanism of interaction between DAPK1 and GluN2B-CT_1290-1310 was predicted by computational simulation methods including protein⁻peptide docking and molecular dynamics (MD) simulation. Based on the equilibrated MD trajectory, the total binding free energy between GluN2

SUBMITTER: Tu G 

PROVIDER: S-EPMC6278559 | biostudies-literature | 2018 Nov

REPOSITORIES: biostudies-literature