Table 1. Characterization of the best poses of the fucosylated oligosaccharides in the binding site of LecB.

	Φ	Ψ	Φ	Ψ	Hydrogen bonds	Hydrophobic contacts	Glide Emodel	ΔGMMGBSA
H-1	αFuc1-2Gal		βGal1-3GlcNAc		GlcNAc.O1…R72.NH2	GlcNAc.CH3…G24	−97.4	−125.9
	−74	65	−47	160	GlcNAc.O1…D96.O	GlcNAC.CH3…T98
H-2	αFuc1-2Gal		βGal1-4GlcNAc				−92.4	−108.8
	−80	272	−81	61		GlcNAc.CH3…D99
Lea	αFuc1-4GlcNAc		βGal1-3GlcNAc				−85.8	−127.0
	−77	260	−68	131	GlcNAc.O6…D96.O
Lex	αFuc1-3GlcNAc		βGal1-4GlcNAc			GlcNAc.CH3…V69	−88.6	−120.1
	−68	147	−66	254
sLea	αFuc1-4GlcNAc		βGal1-3GlcNAc		Sia.O8…E86.OE		−91.3	−129.7
	−76	272	11	147
sLex	αFuc1-3GlcNAc		βGal1-4GlcNAc			GlcNAc.CH3…V69	−87.9	−118.9
	−72	148	−72	256
A-tri	αFuc1-2Gal		αGalNAc1-3Gal		GalNAc.O4…R72.NH2		−90.8	−111.9
	−48	272	63	71	GalNAc.O4…D96.O
					Gal.O4…S23.OG

The glycosydic dihedrals Φ and Ψ are indicated in degrees. The hydrogen bonds and hydrophobic contacts between the ligands and residues located less than 4 Å of any ligand atom (except fucose) are listed. The associated Glide Emodel score and binding free energy are given in kcal/mol.