Molecular docking study of mutant levansucrase (E342A) from Bacillus subtilis as a receptor for D-glucopyranose and β-D-fructofuranose ligands: Molecular docking study of mutant levansucrase

Diah Miftahul Aini; Firda Ade  Irmayanti; Emmy  Yuanita; Maulida  Septiyana; Baiq Desy  Ratnasari

doi:10.29303/aca.v8i2.262

Authors

Diah Miftahul Aini University of Mataram
Firda Ade Irmayanti Department of Chemistry, Faculty of Mathematics and Natural Sciences, University of Mataram
Emmy Yuanita Department of Chemistry, Faculty of Mathematics and Natural Sciences, University of Mataram
Maulida Septiyana Department of Chemistry, Faculty of Mathematics and Natural Sciences, University of Mataram
Baiq Desy Ratnasari Department of Chemistry and Biochemistry, University of North Carolina, Greensboro, USA

DOI:

https://doi.org/10.29303/aca.v8i2.262

Keywords:

levansucrase, molecular docking, 1PT2, receptor, ligand

Abstract

Molecular docking is a widely applied computational approach for predicting the binding modes of small-molecule ligands within the active site of a target protein. This research investigated the interactions of mutant levansucrase E342A from Bacillus subtilis (PDB ID: 1PT2) for β-D-fructofuranose and D-glucopyranose ligands. Using AutoDock Vina, the docking results indicated that β-D-fructofuranose exhibited a higher binding energy of –5.6 kcal/mol, compared to D-glucopyranose with a value of –5.4 kcal/mol, suggesting a more stable interaction. It was supported by the binding interaction analysis of β-D-fructofuranose, which established five hydrogen bonds, including direct interactions with the key catalytic residues Asp86 (2.76 Å) and Asp247 (2.64 Å) that are essential for the enzymatic reaction. In contrast, D-glucopyranose formed four hydrogen bonds, involving Arg360 (3.07 Å) and Glu340 (2.64 Å), with most residues contributing to structural stabilization rather than direct catalysis. These results confirm that β-D-fructofuranose plays a crucial role as a determinant of levansucrase activity in the biosynthesis of levan-type FOS, which are known to exhibit strong prebiotic activity.

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