Computer-assisted dissection of the DNA mismatch recognition mechanism of the MutS protein

By sensing local conformational strains in DNA, Taq MutS utilizes a push-pull mechanism via the synergy of residues S57 and D472 to modulate π-stacking interactions between the key recognition residue F39 and DNA, thereby achieving specific mismatch-site recognition. Meanwhile, residues K61 and R473 fine-tune non-specific binding of Taq MutS through electrostatic synergy.