Figure 2.

Representative snapshots from the simulations of ligand 3 (a) and 5 (b) bound to M2TM S31N. Five and three water molecules are shown between ligand 3 and 5, respectively, and the H37 residues and ten and twelve water molecules, respectively, between N31 and the mouth of the pore. The ammonium group of the ligand is oriented towards the N-terminus, where it forms hydrogen bonds with water molecules or the carbonyl group of the N31 amide side chain. The loss of the V27 pocket for the adamantyl cage would be expected to lead to weak binding of aminoadamantane ligands.