Fig 7. Hydrophobic contacts involved in the binding of RR compounds.

Docking poses obtained for the two structurally-related compounds, (A) RR4 (yellow) and (B) RR6 (cyan) highlighting the binding differences (thick sticks correspond to residues that are inversely involved). Binding mode of compound having a stretched structure as for RR11 (C) and for RR20 (D) depicted as blue and orange sticks, respectively. Comparison of the binding mode for the inhibitory compound RR3 (E) and the activator RR28 (F) assuming a common binding site for both. Residues making halogen bonds are depicted in yellow sticks. All residues contributing to hydrophobic contacts (either with backbone or sidechain atoms) are depicted in solvent accessible surface and in thin sticks (all compounds are not oriented identically).