Fig. 1.

The best-fit superposition of images. As described in the text, there are a number of coincident docking sites represented in all regions of the transporter. Superimposed sets (36) of Autodock Vina dockings in which the nine highest affinities in each run are docked on XylE conformers 3a,(red), 3b, (green); 4a (maroon), 4b (yellow) and 4c (cyan) and the outward-facing GBY (navy blue), GBZ (royal blue) and 4GC0 (white). Alongside each group is the estimated range of K _i’s of each cluster at that position estimated by Autodock Vina from the estimated Gibbs free energy of binding (Color figure online)