Dataset Information

Molecular Dynamics Simulations Reveal the Conformational Transition of GH33 Sialidases.

ABSTRACT: Sialidases are increasingly used in the production of sialyloligosaccharides, a significant component of human milk oligosaccharides. Elucidating the catalytic mechanism of sialidases is critical for the rational design of better biocatalysts, thereby facilitating the industrial production of sialyloligosaccharides. Through comparative all-atom molecular dynamics simulations, we investigated the structural dynamics of sialidases in Glycoside Hydrolase family 33 (GH33). Interestingly, several sialidases displayed significant conformational transition and formed a new cleft in the simulations. The new cleft was adjacent to the innate active site of the enzyme, which serves to accommodate the glycosyl acceptor. Furthermore, the residues involved in the specific interactions with the substrate were evolutionarily conserved in the whole GH33 family, highlighting their key roles in the catalysis of GH33 sialidases. Our results enriched the catalytic mechanism of GH33 sialidases, with potential implications in the rational design of sialidases.

SUBMITTER: Cao X

PROVIDER: S-EPMC10095477 | biostudies-literature | 2023 Apr

REPOSITORIES: biostudies-literature

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Molecular Dynamics Simulations Reveal the Conformational Transition of GH33 Sialidases.

Cao Xueting X Yang Xiao X Xiao Min M Jiang Xukai X

International journal of molecular sciences 20230406 7

Sialidases are increasingly used in the production of sialyloligosaccharides, a significant component of human milk oligosaccharides. Elucidating the catalytic mechanism of sialidases is critical for the rational design of better biocatalysts, thereby facilitating the industrial production of sialyloligosaccharides. Through comparative all-atom molecular dynamics simulations, we investigated the structural dynamics of sialidases in Glycoside Hydrolase family 33 (GH33). Interestingly, several sia ...[more]

PMID: 37047800

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Dataset Information

Molecular Dynamics Simulations Reveal the Conformational Transition of GH33 Sialidases.

Publications

Molecular Dynamics Simulations Reveal the Conformational Transition of GH33 Sialidases.

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