Summary of the predicted docking energies for ligands bound to XO. In column 3, the confidence score (C-score) of the predicted binding residues, associated with specific ligand–binding clusters are shown. In column 4, we reported the cluster size that represented the population number of ligand structures specific to a binding site.

Protein–ligand	Docking energy (kcal mol−1)	C-score	Cluster size
XO–procyanidin B1	−4.6 (site 1)	0.12	28
	−2.7 (site 2)	0.22	41
XO–procyanidin B2	−3.8 (site 1)	0.12	28
	−3.0 (site 2)	0.22	41
XO–catechin	−8.6 kcal mol−1	0.19	30
XO–epicatechin	−9.2 kcal mol−1	0.15	28