An In Silico Analysis of the Binding Modes and Binding Affinities of Small Molecule Modulators of PDZ-Peptide Interactions
Figure 8
Comparative analysis for determining binding selectivity of PDZ2 and PDZ3.
Bar graph showing the comparison of binding energy values determined experimentally as well as computed by using MM/PBSA after 5 ns of MD simulation for the set of 38 peptidomimetic ligands for both PDZ2 and PDZ3 domains. The ligand numbers given on x-axis is according to the numbering given in Table 1. The difference in binding energy values between PDZ2 and PDZ3 for all 38 ligands is plotted on y-axis.