Lowest energy
score docked outputs for TBA (A, B) and TEA (C, D)
using Flexidock (A, C) and GOLD (B, D) docked into KcsA (PDB:2BOB for TBA; PDB:2BOC for TEA). In each
case the docked small molecule structure is represented by yellow
sticks, and the crystal structure coordinates for TBA are represented
by blue sticks. The blue TEA structure in panels C and D was made
by editing the TBA coordinates to truncate the butyl chains to ethyl
chains. In all runs potassium ions occupied the [1] and [3] positions
of the selectivity filter; the [3]K+ ion is shown as a
purple sphere.