Figure 7
The cluster heatmap of the contributions to delta G (PBSA) per residue in the 18 simulations. In this rectangular array, the rows represent the 18 ligands, and the columns represent the 29 amino acids in the protein pocket within 4.5 Å of the ligands. Each tile was shaded on a color scale to represent the decomposition of delta G (PBSA) of the corresponding residue and ligand, ranging from red to white. Lower delta G value (red) represents a favored ligand-residue interaction and higher value (white) represents an unfavored interaction. Besides, both the volatiles and the residues were clustered with hierarchical cluster analysis based on decomposition of delta G (PBSA) per residue.
