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Atomistic simulation of carbohydrate-protein complex formation: Hevein-32 domain.

ABSTRACT: Interactions between proteins and their small molecule ligands are of great importance for the process of drug design. Here we report an unbiased molecular dynamics simulation of systems containing hevein domain (HEV32) with N-acetylglucosamine mono-, di- or trisaccharide. Carbohydrate molecules were placed outside the binding site. Three of six simulations (6?×?2??s) led to binding of a carbohydrate ligand into the binding mode in agreement with the experimentally determined structure. Unbinding was observed in one simulation (monosaccharide). There were no remarkable intermediates of binding for mono and disaccharide. Trisaccharide binding was initiated by formation of carbohydrate-aromatic CH/? interactions. Our results indicate that binding of ligands followed the model of conformational selection because the conformation of the protein ready for ligand binding was observed before the binding. This study extends the concept of docking by dynamics on carbohydrate-protein interactions.

SUBMITTER: Solanke CO

PROVIDER: S-EPMC6908686 | biostudies-literature | 2019 Dec

REPOSITORIES: biostudies-literature

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Atomistic simulation of carbohydrate-protein complex formation: Hevein-32 domain.

Solanke Charles Oluremi CO Trapl Dalibor D Šućur Zoran Z Mareška Václav V Tvaroška Igor I Spiwok Vojtěch V

Scientific reports 20191212 1

Interactions between proteins and their small molecule ligands are of great importance for the process of drug design. Here we report an unbiased molecular dynamics simulation of systems containing hevein domain (HEV32) with N-acetylglucosamine mono-, di- or trisaccharide. Carbohydrate molecules were placed outside the binding site. Three of six simulations (6 × 2 μs) led to binding of a carbohydrate ligand into the binding mode in agreement with the experimentally determined structure. Unbindin ...[more]

PMID: 31831756

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Dataset Information

Atomistic simulation of carbohydrate-protein complex formation: Hevein-32 domain.

Publications

Atomistic simulation of carbohydrate-protein complex formation: Hevein-32 domain.

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