Fig. 2

The Crystallographic structure analysis of the generated G6PT 3D structure model

A) The analysis of the interactomic interaction before (left panel) and after mutations (right panel) introduction is indicated in the upper row. Wild-type Arg300 and mutant residues His300 are indicated dotted arrow and colored in pink and green, respectively. They showed as sticks alongside with the surrounding amino acids which are implicated on any type of interactions. B) The analysis of Electrostatic potentials before (left panel) and after mutations introduction (right panel) is shown in the middle and bottom rows, respectively. In this work, Electrostatic potentials were calculated using ionic strengths corresponding to 0 mM ion concentration and εP = 4. The negative and positive electrostatic potentials are highlighted in red and blue, respectively. C) The variation on protein stability after mutation introduction using DynaMut is shown in the bottom row. The amino acids are colored according to the vibrational entropy change upon mutation. Blue represents a rigidification of the structure and red a gain in flexibility. Backbone RMSD per residue for the wild type (red) and mutated protein (blue) are indicated in red and blue, respectively