Computational Study on Temperature Driven Structure-Function Relationship of Polysaccharide Producing Bacterial Glycosyl Transferase Enzyme.

Patricio González-Faune,Aparna Banerjee,Aleydis Gómez,Krishnendu Majhi,Ignacio Sánchez-Arévalo,Shrabana Sarkar,Gustavo Cabrera-Barjas,Rajib Bandopadhyay

doi:10.3390/polym13111771

Patricio González-Faune, Aparna Banerjee + Show 6 more

Open Access

https://doi.org/10.3390/polym13111771

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Abstract

Glycosyltransferase (GTs) is a wide class of enzymes that transfer sugar moiety, playing a key role in the synthesis of bacterial exopolysaccharide (EPS) biopolymer. In recent years, increased demand for bacterial EPSs has been observed in pharmaceutical, food, and other industries. The application of the EPSs largely depends upon their thermal stability, as any industrial application is mainly reliant on slow thermal degradation. Keeping this in context, EPS producing GT enzymes from three different bacterial sources based on growth temperature (mesophile, thermophile, and hyperthermophile) are considered for in silico analysis of the structural–functional relationship. From the present study, it was observed that the structural integrity of GT increases significantly from mesophile to thermophile to hyperthermophile. In contrast, the structural plasticity runs in an opposite direction towards mesophile. This interesting temperature-dependent structural property has directed the GT–UDP-glucose interactions in a way that thermophile has finally demonstrated better binding affinity (−5.57 to −10.70) with an increased number of hydrogen bonds (355) and stabilizing amino acids (Phe, Ala, Glu, Tyr, and Ser). The results from this study may direct utilization of thermophile-origin GT as best for industrial-level bacterial polysaccharide production.

Highlights

High molecular weight polysaccharides are central constituents of the cell wall and extracellular matrix for all domains of life [1]
Depending on background survey related to significant earlier studies on EPS production and reports on the presence of GT operon in it, three specific bacterial strains [Mesophile: Lactiplantibacillus plantarum (QDX85283, earlier known as Lactobacillus plantarum); Thermophile: Rhodothermus marinus (WP_012843084); Hyperthermophile: Thermus aquaticus (WP_003048358)] from each category have been chosen to further understand the in silico structural-functional relationship of the GTs
GT sequences from three different sources were primarily characterized by basic physicochemical parameters such as the number of amino acids, molecular weight, theoretical pI, instability index, aliphatic index, extinction coefficient, and grand average of hydropathicity (GRAVY) (Table 1)

Summary

Introduction

High molecular weight polysaccharides are central constituents of the cell wall and extracellular matrix for all domains of life [1] In bacteria, they are the integrative part of the cell membranes (lipopolysaccharide/LPS), capsule (capsular polysaccharide/CPS), and biofilm (exopolysaccharide/EPS) network. The increased demand for biopolymers for pharmaceutical, food, and other industrial applications has led to a remarkable research interest in polysaccharide biology [4,5,6]. Substantial attention in this regard goes to the isolation and identification of new bacterial polysaccharides that might have innovative applications as gelling, emulsifying, or stabilizing agents [7]. In the light of advanced food industry-related applications, multifunctionality, and thermoplasticity of the bacterial EPSs are two of the most considered factors [9]

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