Figure 8.

Virtual screening against sproteins. (A) Putative interactions between sproteins and a non-redundant subset of KEGG compound library. Color scale shows the rank (scaled to log₂) assigned to a KEGG compound by virtual screening against a putative binding site in sprotein. (B, C and D) Examples of highly confident ligand binding site predictions for sproteins 1700008E22, 1300005 N15 and 4833429C11, respectively. Predicted binding residues are colored in yellow (solid sticks and transparent surfaces). Binding ligands (flavin mononucleotide, D-malate and glutathione, respectively) transferred from template proteins (BLUF photoreceptor, phosphatase 23 and glutaredoxin S12, respectively) are shown as solid sticks colored by atom type.