Molecular insight into Aspergillus oryzae β-mannanase interacting with mannotriose revealed by molecular dynamic simulation study.

ABSTRACT: Fungal β-mannanases hydrolyze β-1, 4-glycosidic bonds of mannans and find application in the generation of mannose and prebiotic mannooligosaccharides (MOS). Previously, a MOS generating β-mannanase from Aspergillus oryzae MTCC 1846 (βManAo) was characterized and its structural and functional properties were unraveled through homology modeling and molecular dynamics in this study. The βManAo model was validated with 92.9% and 6.5% of the residues found to be distributed in the most favorable and allowed regions of the Ramachandran plot. Glu244 was found to play a key role in the interaction with mannotriose, indicating conserved amino acids for the catalytic reaction. A detailed metadynamic analysis of the principal components revealed the presence of an α8-helix in the C-terminus which wa

SUBMITTER: Jana UK 

PROVIDER: S-EPMC9480991 | biostudies-literature | 2022

REPOSITORIES: biostudies-literature