Strong Ligand-Protein Interactions Derived from Diffuse Ligand Interactions with Loose Binding Sites

Figure 2

Toluene binding sites in AcrB. The centroids of the sites are shown. Rotationally equivalent poses may occupy a single site. (a) All pose sites are shown. (b) Sites contributing 52% of total binding are shown. (c) Poses contributing 15% of binding are shown. (d) A single pose contributing 10% of binding is shown. Though a relatively high-affinity site exists, low-affinity sites make up the bulk of binding probability.

(a)

(b)

(c)

(d)