Structure-Based Statistical Mechanical Model Accounts for the Causality and Energetics of Allosteric Communication
Fig 7
Free energy profiles and representative structures of Phosphofructokinase PFK upon restraining its various sites.
All the results shown here are obtained from the analysis of the protein apo form (PDB ID: 3pfk). Three situations are shown: the inhibitor/activator PEP/ADPa is bound Δgi(0 → 4xPEP/ADPa); the substrate (ADPf) is bound Δgi(0 → 4xADPf); and both (PEP/ADPa and ADPf) ligands are bound Δgi(0 → 4x(PEP/ADPa + ADPf)). The free energy profiles are shown with the colored protein surfaces according to the configurational work exerted per residue (middle column), and with representative structures where the locations of the bound ligands are marked by different colors (right column).