A Novel Method for Drug Screen to Regulate G Protein-Coupled Receptors in the Metabolic Network of Alzheimer’s Disease

Figure 3

Binding information for GPCR-ligand pairs. Ligand is shown as sphere in subfigures (a), (b), (c), and (d), while surface pocket information of protein is shown in round in each subfigure. Protein surface is colored by the increasing of convex hull, which is calculated by CHOPS [19]. The color that shades from blue into red means convex hull layer increases from small to large. (a) CVD binds to extracellular domain of β₂AR. (b) NAI binds to extracellular domain of 5-HT₄R. (c) DGX binding pocket is in the extracellular domain of DOR. (d) TLS binds to the pocket of M1 mAchR extracellular domain. (e) Agonist Isoproterenol, clenbuterol, and antagonist ICI 118, 551 for β₂AR also binds the same pocket with CVD. Isoproterenol is shown in blue color, clenbuterol is shown in yellow color, ICI 118,551 is shown in orange color, and CVD is shown by black color. (f) Binding interaction between β₂AR and CVD (yellow). Terminal benzene ring of CVD forms π-π interaction with aromatic residue PHE194. On the opposite, VAL114 forms σ-π interaction with CVD. THR195 receives H⁺ to form hydrogen bond with CVD. π-π and σ-π interactions are shown by orange color and hydrogen bond is shown in green color.