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A detailed picture of a protein-carbohydrate hydrogen-bonding network revealed by NMR and MD simulations

Nestor, Gustav and Ruda, Alessandro and Anderson, Taigh and Oscarson, Stefan and Widmalm, Goran and Gronenborn, Angela M. (2021). A detailed picture of a protein-carbohydrate hydrogen-bonding network revealed by NMR and MD simulations. Glycobiology. 31 , 508-518
[Research article]

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Abstract

Cyanovirin-N (CV-N) is a cyanobacterial lectin with antiviral activity towards HIV and several other viruses. Here, we identify mannoside hydroxyl protons that are hydrogen bonded to the protein backbone of the CV-N domain B binding site, using NMR spectroscopy. For the two carbohydrate ligands Man alpha(1 -> 2)Man alpha OMe and Man alpha(1 -> 2) Man alpha(1 -> 6)Man alpha OMe five hydroxyl protons are involved in hydrogen-bonding networks. Comparison with previous crystallographic results revealed that four of these hydroxyl protons donate hydrogen bonds to protein backbone carbonyl oxygens in solution and in the crystal. Hydrogen bonds were not detected between the side chains of Glu41 and Arg76 with sugar hydroxyls, as previously proposed for CV-N binding of mannosides. Molecular dynamics simulations of the CV-N/Man alpha(1 -> 2) Man alpha(1 -> 6) Man alpha OMe complex confirmed the NMR-determined hydrogen-bonding network. Detailed characterization of CV-N/mannoside complexes provides a better understanding of lectin-carbohydrate interactions and opens up to the use of CV-N and similar lectins as antiviral agents.

Authors/Creators:Nestor, Gustav and Ruda, Alessandro and Anderson, Taigh and Oscarson, Stefan and Widmalm, Goran and Gronenborn, Angela M.
Title:A detailed picture of a protein-carbohydrate hydrogen-bonding network revealed by NMR and MD simulations
Series Name/Journal:Glycobiology
Year of publishing :2021
Volume:31
Page range:508-518
Number of Pages:11
Publisher:OXFORD UNIV PRESS INC
ISSN:0959-6658
Language:English
Publication Type:Research article
Article category:Scientific peer reviewed
Version:Published version
Copyright:Creative Commons: Attribution 4.0
Full Text Status:Public
Subjects:(A) Swedish standard research categories 2011 > 1 Natural sciences > 106 Biological Sciences (Medical to be 3 and Agricultural to be 4) > Biochemistry and Molecular Biology
Keywords:carbohydrates, cyanovirin-N, hydrogen bonds, hydroxyls, NMR spectroscopy
URN:NBN:urn:nbn:se:slu:epsilon-p-113306
Permanent URL:
http://urn.kb.se/resolve?urn=urn:nbn:se:slu:epsilon-p-113306
Additional ID:
Type of IDID
DOI10.1093/glycob/cwaa081
Web of Science (WoS)000680830700015
ID Code:25158
Faculty:NJ - Fakulteten för naturresurser och jordbruksvetenskap
Department:(NL, NJ) > Department of Molecular Sciences
Deposited By: SLUpub Connector
Deposited On:02 Sep 2021 12:26
Metadata Last Modified:02 Sep 2021 12:31

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