Figure 3.

Close-up view of the aligned ADP-Mg⁺² complex in the MSH2 (A) and MSH6 (B) ATPase sites of the final simulated conformation in the absence of DNA (orange cartoon) and with G:T mismatch DNA (green cartoon). Walker B loop residue E1214 in MSH6 and E749 in MSH2 are shown as sticks. Distance between Cδ of E1214/749 and projected Mg⁺² versus simulation time is shown in the inset for DNA-free (orange) and G:T-bound (dark green) protein.