Effect of glycosylation on structure and dynamics of MHC class I glycoprotein: a molecular dynamics study

Biopolymers
T K Mandal, C Mukhopadhyay

Abstract

Complex carbohydrates linked to glycoproteins are recently being implicated to play a variety of biological roles. The lack of well-resolved crystallographic coordinates of the carbohydrates makes it difficult to assess the contributions of the glycan chain on protein structure and dynamics. We have modeled two different oligosaccharides NeuNAc2Gal3Man3GlcNAc5Fuc and Man3GlcNAc4 to generate two glycosylation variants of major histocompatibility complex (MHC) class I glycoprotein. Molecular dynamics simulations of the isolated fourteen- and seven-residue oligosaccharides have been done in vacuo and in solution. The dynamics of the two glycoforms of MHC class I protein have been simulated in solution in the free as well as in the peptide-bound form. Good agreement between the calculated solution conformations of the oligosaccharides in isolated and conjugated forms and the average conformations obtained from x-ray or NMR data was observed for most of the glycosidic linkages. These molecular dynamics simulations of the isolated glycan chains and the glycoconjugates reveal the details of the conformational flexibility of the glycan chains; they also provide atomic level details of protein-carbohydrate interactions and the effect of...Continue Reading

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Citations

Mar 31, 2012·Seminars in Immunopathology·Sean O Ryan, Brian A Cobb
Jun 14, 2008·Proceedings of the National Academy of Sciences of the United States of America·Dalit Shental-Bechor, Yaakov Levy
Apr 24, 2007·Biopolymers·Debabani Ganguly, Chaitali Mukhopadhyay
Feb 8, 2014·American Journal of Transplantation : Official Journal of the American Society of Transplantation and the American Society of Transplant Surgeons·H GockP J Cowan
May 1, 2015·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Quentin R JohnsonTongye Shen
Dec 5, 2019·Proceedings of the National Academy of Sciences of the United States of America·Andrew C McShanNikolaos G Sgourakis
Aug 2, 2018·Frontiers in Immunology·Kannan NatarajanDavid H Margulies
Nov 19, 2020·International Reviews of Immunology·Wilton Gómez-HenaoEdgar Zenteno

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