Exploring the Composition of Protein-Ligand Binding Sites on a Large Scale
Figure 5
Frequencies and propensities of surface residues.
A) Frequencies of solvent-accessible side chains on the protein surface and in binding sites with SASA cutoff ≥5 Å2. Due to rounding, rows in A) may occasionally sum to a value other than 100%. B) Median propensity of residues in ligand binding sites of valid and invalid ligands, analyzed across all proteins. Residues in A and B are ordered by increasing frequency on surface. C) Ratio of residue propensity for valid versus invalid binding sites. Residues ordered by decreasing ratio. Error bars in B and C indicate 95th percentiles of 10,000 leave-10%-out samples.