Figure 3.

Semitransparent electrostatic potential maps from the final snapshots of the MD simulations of the C45 in the absence of any ligand (C45-Na), in the presence of Mg²⁺ only (C45-Mg), in the presence of ATP only (C45-Na₂ATP), and in the simultaneous presence of Mg²⁺ and ATP (C45-MgATP). Contour levels were set to −4.0 kT/e (red) and +4.0 kT/e (blue).The picture was generated using the PMV software (33). Residues W385 and F404 are displayed as yellow balls, the residue F571 as well as the nucleotide binding site are located on the rear side of the molecule.