. Author manuscript; available in PMC: 2010 Jul 17.

Published in final edited form as: J Mol Biol. 2009 May 6;390(3):457–466. doi: 10.1016/j.jmb.2009.04.074

Table 4.

Carbohydrate-protein/water hydrogen bonds

	α-site	β-site	γ-site
Ligand atom	Interaction partner (distance in Å)
*Fuc*
Fuc O1	WaterA (3.1)	-	-
Fuc O2	WaterA (2.8)	Water (2.5)	Water (2.5)
	Water (2.8)		WaterF (2.6)
			Water (2.9)^*
Fuc O3	-	-	Water (3.0)
			WaterF (3.1)
Fuc O4	WaterB (2.8)	-	Water (3.1)
Fuc O5	WaterB (3.2)	Water (2.9)^*	Water (2.8)^*
	WaterC (3.2)^*
*Galβ*
GalβO3	Water (3.1)	Asn95N^δ2 (3.1)	Asn146N^δ2 (3.0)
GalβO4	Asp20O^δ2 (2.6)	Asp72O^δ2 (2.7)	Asp123O^δ2 (2.6)
	WaterD (2.8)^*	Asn95N^δ2 (3.0)	Asn146N^δ2 (2.8)
	His45N^δ1 (3.0)	His97N^δ1 (3.0)	His148N^δ1 (3.2)
GalβO5	His45N^δ1 (3.0)	His97N^δ1 (3.2)	His148N^δ1 (3.1)
GalβO6	Asp20O^δ1 (2.6)	Asp72O^δ1 (2.6)	Asp123O^δ1 (2.6)
	Asp23N (2.8)	Asn75N (2.9)	Asn126N (2.7)
	His45N^δ1 (3.0)	His97N^δ1 (3.2)	His148N^δ1 (3.0)
*Galα*
GalαO2	Asn43N^δ2 (2.7)	Asn95N^δ2 (2.9)	Asn146N^δ2 (2.9)
			Glu144O^ε2 (2.6)
	WaterC (2.9)^*	WaterE (3.3)	Glu144O^ε1 (3.1)
	WaterD (2.7)^*	Water (2.7)^*	Water (3.1)^*
GalαO3	Asn43N^δ2 (3.1)		Glu144O^ε1 (2.7)
	Thr38O^γ1 (2.7)
	Thr38N (3.3)	Water (2.7)	Water (2.8)
	Water (2.7)^*	WaterE (3.0)	WaterG (3.2)
GalαO4	Gln36O (3.3)	Gln88O^ε1 (3.3)	Thr139O^γ1 (2.9)
			WaterG (3.0)
GalαO5	Trp35N^ε1 (3.0)	Trp87N^ε1 (2.9)	Trp138N^ε1 (3.0)
GalαO6	Trp35N^ε1 (3.0)	Trp87N^ε1 (3.0)	Trp138N^ε1 (3.1)
	WaterA (2.8)
	Water (2.7)^*

Hydrogen bonds between carbohydrate atoms and protein/water atoms with distances < 3.4Å are listed. Water molecules also hydrogen bonding to the protein are indicated by ^*. When the same water molecule is involved in more than one carbohydrate interaction it is given a letter suffix.