Figure 6
(A) ΔGbind,res (kcal/mol) of T1R2 (left) and T1R3 (right) monomers for xylitol and sorbitol bindings based on MM/PBSA method. Black, red, and blue lines represent replications #1, #2, and #3, respectively. (B) The binding orientations of (a) xylitol-T1R2, (b) xylitol-T1R3, (c) sorbitol-T1R2, and (d) sorbitol-T1R3 complexes drawn from the last MD snapshot of replication #1 of model 1. The contributing amino acids involved in the ligand binding are colored according to their ΔGbind,res values, where the highest to lowest free energies ranged from black to magenta, respectively.
