Table 2.

Scaled binding scores of docked transglycosylation acceptors (kcal/mol). The orientation of site 1 and site 2 is described in the text.

Acceptor	Position of Respective Acceptor Hydroxyl close to Catalytic Glu371
	None (Site 1)	None (Site 2)	C-1	C-2	C-3	C-4	C-6
TfHex WT in complex with GlcNAcox/GalNAcox
GlcNAc (1)	n.b.1/−3.99	−2.28/n.b.	n.b./n.b.	n.b./n.b.	−2.37/n.b.	−4.97/−3.36	−2.29/−2.09
Glc (2)	−5.24/−2.68	n.b./n.b.	-2.35/n.b.	-2.14/n.b.	−4.44/n.b.	−4.70/n.b.	−2.27/n.b.
MurNAc (3)	n.b./ −4.46	−4.75/−2.93	n.b./n.b.	n.b./n.b.	n.b./n.b.	n.b./n.b.	−3.66/n.b.
GlcA (4)	−5.25/−5.47	−2.31/−2.60	n.b./n.b.	-2.03/n.b.	n.b./n.b.	−2.221/n.b.	n.b./n.b.
GalNAc (5)	−4.98/−2.62	−2.65/n.b.	n.b./n.b.	n.b./n.b.	−4.03/−2.28	n.b./n.b.	n.b./−2.23
Gal (6)	−2.57/−3.47	−2.36/n.b.	-2.29/n.b.	n.b./n.b.	−2.81/n.b.	n.b./n.b.	n.b./n.b.
MurNAc-OPr (XX)	−2.42/−4.34	−4.41/−2.66	n.b./n.b.	n.b./n.b.	n.b./n.b.	n.b./n.b.	−4.12/−2.93
TfHex Y470H in complex with GlcNAcox/GalNAcox
GlcA (4)	−5.45/3.80	n.b./−5.36	n.b./n.b.	n.b./n.b.	n.b./n.b.	n.b./n.b.	n.b./n.b.
MurNAc (3)	n.b./n.b.	−4.68/−4.61	n.b./n.b.	n.b./n.b.	n.b./n.b.	n.b./n.b.	n.b./−2.69
MurNAc-OPr (XX)	−2.96/−3.19	−5.05/−4.50	n.b./n.b.	n.b./n.b.	n.b./n.b.	n.b./n.b.	n.b./−3.69

¹ n.b. stands for not bound. Two most favorable binding scores for each complex are indicated in red; the scores corresponding to bonds confirmed by the synthetic experiment are underlined.