Table 2. Characterization of the best poses of the fucosylated oligosaccharides in the binding site of BambL.

	Φ	Ψ	Φ	Ψ	H bond	Hydroph	Glide Emodel	ΔGMMGBSA
H-1	αFuc1-2Gal		βGal1-3GlcNAc		Gal.O3…Y35.OH	GlcNAc.CH3…G74	−82.0	−72.4
	−93	238.	−41	134	GlcNAc.O…W74.NE1	GlcNAc.CH3…W76
					GlcNAc.O6…S13.OG
					GlcNAc.O6…W8.NE1
H-2	αFuc1-2Gal		βGal1-4GlcNAc		GlcNAc.O1…W8.NE1	GlcNAc.C6…W74	−80.8	−83.1
	−106	219	−59	249	GlcNAc.N…S13.OH
					GlcNAc.O3…D30.O
					GlcNAc.O6…W74.NE1
Lea	αFuc1-4GlcNAc		βGal1-3GlcNAc		Gal.O6…T36.O	GlcNAc.CH3…Y35	−70.4	−81.8
	−917	45	−59	153
Lex	αFuc1-3GlcNAc		βGal1-4GlcNAc		Gal.O4…W74.NE1	GlcNAc.CH3…A38	−66.7	−71.6
	−104	120	−48	285	Gal.O6…G76.O
sLea	αFuc1-4GlcNAc		βGal1-3GlcNAc		Gal.O2…D30.OD	Gal.C6…W74	−93.8	−96.8
	−127	214	−74	136	Sia.O8…D30.O	Gal.C6…V57
					Sia.CO…T11.N	Sia.C2…W8
sLex	αFuc1-3GlcNAc		βGal1-4GlcNAc		Gal.O2…TD30.OD	GlcNAc.CH3…Y35	−90.9	−65.7
	−113	105	−73	271	Sia.O1…W8.NE1	Gal.C6…V57
					Sia.CO…T11.OG
A-tri	αFuc1-2Gal		αGalNAc1-3Gal		GalNAc.O4…W74.NE1	GalNAc.C4…V57	−70.7	−83.9
	−111	69	57	42		GalNAc.C6…W8

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