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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.
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BMC Bioinformatics

ISSN: 1471-2105

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