Fig. 7

Protein side chain dynamics during glucose induced-fit docking of XylE, GLUT1 and S. mansoni glucose transporters. The line graphs depict the conformational changes of protein side chains in proximity to glucose for glucose transporters GLUT1 (red), XylE (green), SGTP1 (blue), SGTP2 (magenta), SGTP3 (cyan) and SGTP4 (brown). The accepted PELE steps (x-axis) for all simulations were used to calculate the root mean square deviation (RMSD; given in Å) of side chain dynamics (y-axis) – see Methods. Next to each line graph are the respective initial positions for each residue (sticks) of GLUT1 (red) and XylE (green) crystal structures with the number indicating the parent TM α-helix (tubes). The title of each line graph is color-coded respectively to GLUT1 and XylE. The boxed-in panel is the negative control since it does not directly affect in substrate binding [13]. (Note: The graphical structural representations are a bird’s-eye view of GLUT1 and XylE.)