Priority Research Paper Volume 12, Issue 1 pp 8—34

Figure 3. Resveratrol is predicted to bind the catalytic site of yeast GAA. Surface and backbone representations of yeast GAA showing the computationally predicted location of acarbose (A) and RSV (B) clusters. “Site A” refers to the pocket containing the proposed catalytic residues of yeast GAA whereas “site B” refers to a second cavity roughly 12 Å away from the active site pocket of yeast GAA [57]. (C) A detailed map of the molecular interactions of RSV in each cluster before (0 ns) and after 100 ns of molecular dynamics simulation. Each inset shows the detailed interactions of each RSV cluster docked to yeast GAA using the PLIP algorithm [124], indicating the participating amino acids involved in the interaction and the type of interaction (hydrogen bonds, hydrophilic interactions, salt bridges, Π-stacking, etc). Figures were prepared using PyMol 2.3 software.