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Table 2 Binding energies of docked compounds

From: Computational study of β-N-acetylhexosaminidase from Talaromyces flavus, a glycosidase with high substrate flexibility

Compound Binding energies [kcal/mol]*
T. flavus hexosaminidase S. plicatus hexosaminidase
Chitobiose 1 −10.83 ± 0.942 −9.51 ± 0.814
pNP-GlcNAc 2 −8.72 ± 0.829 −9.38 ± 0.716
pNP-GalNAc 3 −9.61 ± 1.137 −9.44 ± 0.062
GlcNAc 4 −6.23 ± 0.305 −7.37 ± 0.386
pNP-GlcNAc-uronate 5 −6.80 ± 0.463 −6.26 ± 0.085
pNP-GlcNAc-sulfate 6 −7.02 ± 0.378 −6.44 ± 0.332
  1. *Binding energy is calculated by AutoDock and represented in the form of average energy for representaive substrate-enzyme complexes and standard deviation.