Table 1.

Calculated binding free energies of D-chicoric acid and lomofungin at the exosites of BoNT/A.

Probe	Binding Cluster	Binding site	Binding mode	ΔG (kcal/mol)
D-chicoric acid	Cluster 1	α-exosite	1	−32.6
			2	−22.0
			3	−23.7
	Cluster 2	β-exosite (A)	1	−17.3
			2	−27.1
			3	−8.1
	Cluster 3	anchor exosite	1	−26.6
			2	−15.9
			3	−11.0
lomofungin	Cluster 1	β-exosite (A)	1	−22.5
			2	−22.0
			3	−13.7
	Cluster 2	β-exosite (B)	1	−21.1
			2	−20.9
			3	−10.8
	Cluster 3	anchor exosite	1	−12.8
			2	−15.5
			3	−16.1