Fig. 8

Important residue prediction by Struct2Graph for three example scenarios. a TLR4 with HMGB1, b TLR4 with PSM\(\alpha _1\), c SdrG and Fibrinogen adhesion. The different colored residues encode different information: (i) Red: Top-20% residues identified important by Struct2Graph, (ii) Yellow: Actual binding site not identified to be important by Struct2Graph, (iii) Green: True binding site overlapping with a residue identified important by Struct2Graph, (iV) Purple: neither important, nor actual interaction site. Recall that both HMGB1 and PSM\(\alpha _1\) are known to compete for the same binding sites on TLR4, and this is reflected in the Struct2Graph predictive analysis as well