Abstract
Besides their implication in human physiology and disease, β-N-acetylhexosaminidases (EC 3.2.1.52, CAZy GH 20) have recently gained a lot of attention thanks to their great potential in the enzymatic synthesis of carbohydrates and glycomimetics. Extracellular β-N-acetylhexosaminidases from filamentous fungi proved to be a powerful synthetic tool for the preparation of both natural and modified glycosides under mild conditions with good yields. A homology model of β-N-acetylhexosaminidase from the filamentous fungus Aspergillus oryzae has recently been reported, and its quality was corroborated by vibrational spectroscopy and biochemical studies. Computational modelling and analysis helped to identify active site amino acids and other basic structural features of this enzyme important in the catalytic process; moreover, the surface interactions of the subunits of the glycosylated enzyme were identified. The model of β-N-acetylhexosaminidase from Aspergillus oryzae prepared the ground for further in silico studies of enzyme-substrate complexes including prediction and explanation of its substrate specificity.
Keywords: β-N-Acetylhexosaminidase, computer modelling, modified substrate, molecular docking, substrate specificity, carbohydrates, glycomimetics
Mini-Reviews in Organic Chemistry
Title: Computational Modelling of Catalytic Properties and Modified Substrates of Fungal β-N-Acetylhexosaminidases
Volume: 8 Issue: 3
Author(s): Natallia Kulik and Kristyna Slamova
Affiliation:
Keywords: β-N-Acetylhexosaminidase, computer modelling, modified substrate, molecular docking, substrate specificity, carbohydrates, glycomimetics
Abstract: Besides their implication in human physiology and disease, β-N-acetylhexosaminidases (EC 3.2.1.52, CAZy GH 20) have recently gained a lot of attention thanks to their great potential in the enzymatic synthesis of carbohydrates and glycomimetics. Extracellular β-N-acetylhexosaminidases from filamentous fungi proved to be a powerful synthetic tool for the preparation of both natural and modified glycosides under mild conditions with good yields. A homology model of β-N-acetylhexosaminidase from the filamentous fungus Aspergillus oryzae has recently been reported, and its quality was corroborated by vibrational spectroscopy and biochemical studies. Computational modelling and analysis helped to identify active site amino acids and other basic structural features of this enzyme important in the catalytic process; moreover, the surface interactions of the subunits of the glycosylated enzyme were identified. The model of β-N-acetylhexosaminidase from Aspergillus oryzae prepared the ground for further in silico studies of enzyme-substrate complexes including prediction and explanation of its substrate specificity.
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Kulik Natallia and Slamova Kristyna, Computational Modelling of Catalytic Properties and Modified Substrates of Fungal β-N-Acetylhexosaminidases, Mini-Reviews in Organic Chemistry 2011; 8 (3) . https://dx.doi.org/10.2174/157019311796197418
DOI https://dx.doi.org/10.2174/157019311796197418 |
Print ISSN 1570-193X |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-6298 |
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