Molecular dynamics simulations elucidate oligosaccharide recognition pathways by galectin-3 at atomic resolution.

ABSTRACT: The recognition of carbohydrates by lectins plays key roles in diverse cellular processes such as cellular adhesion, proliferation, and apoptosis, which makes it a therapeutic target of significance against cancers. One of the most functionally active lectins, galectin-3 is distinctively known for its specific binding affinity toward β-galactoside. However, despite the prevalence of high-resolution crystallographic structures, the mechanistic basis and more significantly, the dynamic process underlying carbohydrate recognition by galectin-3 are currently elusive. To this end, we employed extensive Molecular Dynamics simulations to unravel the complete binding event of human galectin-3 with its native natural ligand N-acetyllactosamine (LacNAc) at atomic precision. The simulation trajectory

SUBMITTER: Koneru JK 

PROVIDER: S-EPMC8571523 | biostudies-literature | 2021 Nov

REPOSITORIES: biostudies-literature