Figure 5.

Best docking pose of an acidic metabolite isolated from the aerial parts of Stachys ehrenbergii (AR066). On the left, the conformation of AR066 (in stick) inside the enzymatic binding site, represented as the solvent accessible surface (SAS), and colored according to the hydrophobicity of the residues, rendered in wireframe. The two key residues of the catalytic dyad (H⁴¹ and C¹⁴⁵) are rendered in CPK. The four binding pockets (S1^I, S1, S2, and S4) occupied by the molecule are highlighted. On the right, a two-dimensional representation of the molecular interactions between the ligand and the enzyme. The colors used refer to the different interactions, as indicated in the legend.