Fig. 8

Schematic representation of substrate UDP-glucose interactions with active site residues of GFGLS2 calculated using the PyMOL program and Molecular dynamic simulations using GROMACS employed to confirm the binding affinity prediction of GFGLS2 and UDP-glucose. A Multi-modular structure of GFGLS2. GFGLS2 uses UDP-Glu to synthesize β-1, 3-glucan. B The potential binding pocket in GFGLS2. C A cutaway surface representation of GFGLS2 showing the binding sites with UDP-Glu and mesh representation of the binding of UDP-Glu and key residues with hydrogen bonds, salt bridges and π-stackingshown as green dotted line, orange dotted line, and pink dotted line. D Backbone RMSD of the complex and the ligand over the time scale of 50 ns and C-α RMSF profile of theGFGLS2-UDP-Glu complex