Figure 5
Molecular dynamic simulations indicate Val-18 and Pro-19 maintain active site conformation of Mt MetAP1c. (A) Cα RMSD plot as a function of time at 300K over a period of 20 ns simulations done for wild-type and different mutant proteins. (B) MD simulations. The snapshots superimposed for wild-type (left) and V18GP19G (right) for 15 ns run. (Inset), depicts the highlighted regions of snapshots at 5ns, 7.5ns, 10ns, 15ns. (C) Snapshots of single mutant (left, V18G, blue-gray) superimposed with double mutant (pink). Both overlap each other to maximum probability compared to the wild-type protein. The loop proximal to the site of mutation is out of plane of the active site. MD simulations snapshots of single mutant (right, P19A, yellow ribbon blue sticks) superimposed with wild-type (blue-gray). Both overlap each other to maximum probability compared to the double mutant. The loop proximal to the site of mutation shows configurations similar to wild-type in 3-D space i.e. in plane to the active site.