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. Author manuscript; available in PMC: 2013 Jul 12.
Published in final edited form as: J Chem Theory Comput. 2012 Apr 13;8(6):2115–2126. doi: 10.1021/ct300008d

Figure 3. Kullback-Leibler Divergences between apo and ligand-bound IL-2 ensembles show differential allosteric effects.

Figure 3

The local Kullback-Leibler Divergence between the apo IL-2 ensemble and various ligand-bound ensembles was calculated and mapped onto the apo structure. All panels are on the same scale, and ligands are superimposed for reference. These two binding sites were previously shown to be coupled through significant correlated torsional motions. 7 (Left) IL-2 with a micromolar ligand at the IL-2Rα site. (Center) IL-2 with an optimized nanomolar inhibitor at the IL-2Rα site featuring receptor-mimicking electrostatics31. (Right) IL-2 with an allosteric small molecule fragment at a cryptic site.