Fig. 8

Biophysics of glucose migration from the active sites of XylE, GLUT1 and S. mansoni glucose transporters. All 3D plots show the mapping of glucose binding energy (kcal/mol; z-axis) compared to the triangulation of the glucose migratory distance (given in Å) from the Tyr292/298 homologous residue (x-axis) and the active site (y-axis) for GLUT1, XylE, SGTP1, SGTP2, SGTP3 and SGTP4. The spectrum indicates the energy (kcal/mol) from a favorable glucose binding state (decreasing value; violet-blue) to an unfavorable binding state (increasing value; red-yellow). The contour base on the Cartesian coordinates is a 2D representation of the topology for the binding energy map. Next to each 3D plot are the graphical structural representations from the cluster analysis (see Methods) depicting glucose migration from favorable binding energies (blue) to unfavorable ones (red). One oxygen atom (O5) was used to represent each glucose migration step away from the active site. The final position of Tyr292/298 is shown for each structure and each are color-coded from the N-ter (red) to the C-ter (blue). The lines indicating the position of the membrane is an approximation based on the position in Fig. 5 – only for demonstration purposes