Table 2.

Binding energies * in the molecular dynamics simulations calculated by AutoDock (number of hydrogen bonds throughout the simulations).

Enzyme		NAG-thiazoline (1) [kcal/mol]	C-6-azido-NAG-thiazoline (2) [kcal/mol]	pNP-β-GlcNAc [kcal/mol]
β-N-acetylhexosaminidase	S. plicatus	−9.22 (6−7)	−7.36 (3−5)	−9.48 (5−8)
	T. flavus	−7.63 (3−6)	−7.71 (3−4)	−10.19 (6−9)
O-GlcNAcase	B. thetaiotaomicron	−7.14 (4−5)	−8.65 (4−5)	−7.75 (6−7)
	human	−6.42 (3−4)	−7.16 (3−4)	−7.45 (5−6)

* Lower binding energy corresponds to better binding.