A Comprehensive Survey of Small-Molecule Binding Pockets in Proteins
Figure 8
Statistics of protein pockets recognizing similar or identical ligands.
(A) Cumulative fraction of pocket pairs at a pocket similarity better than then given PS-score P-value. Each pair of pockets bind to similar or identical ligands in various Tc regimes. The dotted line is located at P = 0.05. (B) Cumulative fraction of ligands versus the coverage of their largest pocket cluster defined by the LSCC. The coverage is the size of the LSCC divided by the number of all pockets within each ligand's pocket space. (C) Cumulative faction of identical ligand pairs with an atomic RMSD less than a given value. Ligand pairs are categorized into two groups according to the similarity of their corresponding pockets. A PS-score P of 0.05 was employed as the threshold for the categorization.