Figure 11.

Conformational decomposition of the binding affinity densities for the binders of the L99A/M102Q receptor (toluene, phenol, 3-chlorophenol, and catechol). Ligand conformational macrostates labeled “Xtal” correspond to conformations observed crystallographically, other states are labeled as “Alt”. The catch-all macrostate, which includes any conformation not included in the definition of any of the other states, is labeled as “Other”. Representative conformations of the ligand for each macrostates are schematically shown in the insets; the dotted line represents the orientation within the binding site of the crystallographic conformation. The macrostate-specific binding free energy of each macrostate from Eq. (21) is reported below the representative conformation. The binding affinity densities P₀(i)k_i(u) for each macrostate [Eq. (20)], weighted by the respective populations at λ = 0, are shown such that they sum to the total binding affinity density [Eq. (19)]. The relative contribution [Eq. (23)] of each macrostate to the overall binding constant is indicated as a percentage in the legend.