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

Fig 5

Comparison of models for specificity altering mutations from fixed backbone and coupled moves methods, and crystal structures.

Each row displays an example specificity altering mutation from fixed backbone (magenta) or coupled moves (cyan) models, as well as the crystal structure (yellow) and the superimposition of all three (far right column). Red disks denote steric clashes and dashed black lines denote hydrogen-bonding interactions.

Fig 5