Effect of hydroxylysine-O-glycosylation on the structure of type I collagen molecule: A computational study.
O-linked glycosylation
collagen molecule
galactosylhydroxylysine
glucosylgalactosylhydroxylysine
hydroxylysine
Journal
Glycobiology
ISSN: 1460-2423
Titre abrégé: Glycobiology
Pays: England
ID NLM: 9104124
Informations de publication
Date de publication:
28 09 2020
28 09 2020
Historique:
received:
12
02
2020
revised:
07
03
2020
accepted:
16
03
2020
pubmed:
20
3
2020
medline:
28
10
2021
entrez:
20
3
2020
Statut:
ppublish
Résumé
Collagen undergoes many types of post-translational modifications (PTMs), including intracellular modifications and extracellular modifications. Among these PTMs, glycosylation of hydroxylysine (Hyl) is the most complicated. Experimental studies demonstrated that this PTM ceases once the collagen triple helix is formed and that Hyl-O-glycosylation modulates collagen fibrillogenesis. However, the underlying atomic-level mechanisms of these phenomena remain unclear. In this study, we first adapted the force field parameters for O-linkages between Hyl and carbohydrates and then investigated the influence of Hyl-O-glycosylation on the structure of type I collagen molecule, by performing comprehensive molecular dynamic simulations in explicit solvent of collagen molecule segment with and without the glycosylation of Hyl. Data analysis demonstrated that (i) collagen triple helices remain in a triple-helical structure upon glycosylation of Hyl; (ii) glycosylation of Hyl modulates the peptide backbone conformation and their solvation environment in the vicinity and (iii) the attached sugars are arranged such that their hydrophilic faces are well exposed to the solvent, while their hydrophobic faces point towards the hydrophobic portions of collagen. The adapted force field parameters for O-linkages between Hyl and carbohydrates will aid future computational studies on proteins with Hyl-O-glycosylation. In addition, this work, for the first time, presents the detailed effect of Hyl-O-glycosylation on the structure of human type I collagen at the atomic level, which may provide insights into the design and manufacture of collagenous biomaterials and the development of biomedical therapies for collagen-related diseases.
Identifiants
pubmed: 32188979
pii: 5809505
doi: 10.1093/glycob/cwaa026
pmc: PMC7526737
doi:
Substances chimiques
Collagen Type I
0
glycosylated hydroxylysine
0
Hydroxylysine
2GQB349IUB
Types de publication
Journal Article
Research Support, N.I.H., Extramural
Research Support, Non-U.S. Gov't
Langues
eng
Sous-ensembles de citation
IM
Pagination
830-843Subventions
Organisme : NIGMS NIH HHS
ID : P41 GM103390
Pays : United States
Organisme : NCI NIH HHS
ID : U01 CA207824
Pays : United States
Informations de copyright
© Crown copyright 2020.
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