Figure 4.

(A) Molecular dynamic (MD) simulation of GC7 into the DHS binding site. The MD simulation of H. sapiens DHS, showing the strong binding of GC7 inside the binding pocket. GC7 in S. solfataricus DHS presents a different interaction behavior, as shown by the drift of the molecule due to its weak interactions with the enzyme residues. The red arrow follows the movement of the molecule during the first portion of the simulation. (B) 3D scatterplots of GC7 center of mass coordinates shift. H. sapiens and S. solfataricus simulations are compared. The two molecules of GC7 present in each system were analyzed and represented in red (first subunit) and blue (second subunit) in the plots.