Structural Probing of Off-Target G Protein-Coupled Receptor Activities within a Series of Adenosine/Adenine Congeners
Figure 3
Docking at α adrenergic receptors.
Hypothetical binding modes of selected compounds at homology models of the hα2B and hα2C adrenergic receptors based on the h5HT1B receptor structure. (A) Compounds 8 (yellow carbons) and 9 (cyan carbons) at the α2B receptor. (B) Compounds 1 (orange carbons), 8 (yellow carbons) and 9 (cyan carbons) at the α2C receptor. Ligands are show in ball and stick and some residues important for ligand recognition are shown in stick (gray carbons). Hydrogen atoms are not displayed. H-bonds are shown as black dashed lines. The Connolly surface of the amino acids surrounding the binding site is displayed. Surface color indicates the lipophilic potential: lipophilic regions (green), neutral regions (white) and hydrophilic regions (magenta).