Molecular mechanism of phosphorylation-mediated impacts on the conformation dynamics of ligand-bound BACE1 probed by Gaussian accelerated molecular dynamics
Chaoyue Jia, Yanqi Sun, Jianzhong Chen, Xinguo Liu · Physical Chemistry Chemical Physics · 2025
BACE1. The interaction network analysis results identified 11 hotspot residues, and phosphorylation had a significant effect on inhibitor-binding interactions. In summary, phosphorylation at T259 affects the conformation of BACE1 and its recognition of ligands and substrates. Therefore, these characteristics should be carefully considered when designing BACE1 inhibitors.