Nature research paper: Mapping the energetic and allosteric landscapes of protein binding domains
, Heatmaps showing inferred changes in free energies of binding and folding for the GB1 domain. The final row in each heatmap indicates the minimal distance to the ligand . Free energy changes of ligand-proximal residues are boxed. Low confidence estimates are indicated with dots . Free energy changes more extreme than ±2.5 were set to this limit., Scatter plot comparing binding and folding free energy changes of mutations in the core, surface and binding interface.
Extended Data Fig. 6 GB1 mutational effects on protein stability and characterisation of surface de-stabilizing residues., 3D structure of GB1 where residue atoms are coloured by the position-wise average change in the free energy of folding. The FC domain of the human Immunoglobulin G is shown as black sticks., Anti-correlation between the position-wise average change in free energy of folding and the solvent exposure of the corresponding residue in GB1. Error bars indicate 95% CI .
Extended Data Fig. 8 Changes in fitness and free energy of binding and folding of major allosteric sites and allosteric mutations., Scatter plots of single aa substitutions’ changes in free energy of binding and folding for the GB1 , GRB2-SH3 and PSD95-PDZ3 protein domains. Variants are coloured by aa position if found in a major allosteric site. Free energies are from a single model; error bars indicate 95% CI from a Monte Carlo simulation approach .
Extended Data Fig. 9 Allosteric mutations in GB1 and enrichment of allosteric mutations in literature allosteric networks and specific residue types and classes., Domain structure of GB1 with surface allosteric sites and surface residues with allosteric mutations highlighted in orange and green respectively. The FC domain of the human Immunoglobulin G is shown as black sticks.
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