Figure 4.

Molecular dynamics simulations for the interactions of KpnI WT and mutant D148E with Mg²⁺ and Ca²⁺. Representative snapshots of the catalytic pocket within the active sites of KpnI WT bound to Ca²⁺ and Mg²⁺ ion (A) and mutant D148E bound to Ca²⁺ and Mg²⁺. (B) A superimposition of WT and mutant D148E bound to Ca²⁺ or Mg²⁺ is shown in (C) and (D), respectively.