Additional file 6: of Molecular dynamics and structure function analysis show that substrate binding and specificity are major forces in the functional diversification of Eqolisins

Analyses of the changes in contacts for each individual GxA mutant, as compared to the WT. (A) The salt bridge D45-AAR213 is weakened for G41A and G55A and depleted for G8 and G55 (as in the case of GAx4). (B) The H-bond to AAR213 from the backbone G41 (or A41) oxygen is lost for G41A and weakened in the other three single mutants. (C) The H-bond involving the T182@OG is weaker than in the WT for the case of G41A and depleted or lost for G8, G44 and G55. Smooth thick lines are 200 ps running averages. (TIF 4486 kb