Figure 5. Computed Emodel scores of the most favourable ligand binding poses docked in the allosteric sites.

Similarities in the scores of the binding poses (E_model) are observed for the PYKs of Escherichia coli (1PKY) and Enterococcus faecalis (E.fa) with FBP being the most favourable ligand for binding. The scores for the other ligands are more than 10 kcal/mol less favourable. Similarities in the scores are also found for the PYKs of Streptococcus mutans (S.mu), Lactococcus lactis (L.lac), Streptococcus pyogenes (S.py) and Lactobacillus plantarum (L.pl) which show overall weaker ligand binding with more similar scores for the different ligands. A high similarity between the scores of the Lactococcus lactis and Streptococcus pyogenes PYKs is observed.