Figure 3

(left) Dynamics of cisapride in the hERG1 cavity (Backbone RMSD after 50 ns ~5.0 Å for a tetramer, 4.2 Å for a monomer; the pore domain has an RMSD of ~2.9 Å). (right) Summary of the MM/GB-SA decomposition analysis (per-residue and per-group contributions) from the last 40 ns of the MD simulation of the hERG1-cisapride complex. (see Figure 2 for a definition of the R groups at cisapride).