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Coupling Protein Side-Chain and Backbone Flexibility Improves the Re-design of Protein-Ligand Specificity

Fig 4

Comparison of the predicted energetic effects of the specificity altering mutations between the fixed backbone and coupled moves methods.

Predicted energies (in Rosetta energy units) for each of the specificity altering mutations for A) one-body interactions and B) two-body interactions of the residue at the mutated position. Scatterplots show a comparison of energies from fixed backbone and coupled moves methods, where each dot denotes a mutation and y = x is shown as a dashed red line. Data points above the diagonal indicate larger (more unfavorable) predicted energies using fixed backbone design. The bottom scatterplots show close-ups of the plot area within the red boxes in the top scatterplots.

Fig 4

doi: https://doi.org/10.1371/journal.pcbi.1004335.g004