ArticleComputational and structural biotechnology journal2021
Evidence of a putative glycosaminoglycan binding site on the glycosylated SARS-CoV-2 spike protein N-terminal domain.
Article in Computational and structural biotechnology journal, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 27 papers.
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Who cites it
27 citing papers in PubMed, 44 citations in OpenAlex.
- Antiviral activity and chemical characterization of Egyptian Ziziphus spina-christi against human respiratory viruses.Scientific reports · 2026Article
- K5 polysaccharides inhibit SARS-CoV-2 infection by preventing spike-proteolytic priming.Npj viruses · 2026Article
- Many Roles of Carbohydrates: A Computational Spotlight on the Coronavirus S Protein Binding.ACS applied bio materials · 2024Review
- The potential of lactoferrin as antiviral and immune-modulating agent in viral infectious diseases.Frontiers in immunology · 2024Review
- Docking and Molecular Dynamics Simulations Clarify Binding Sites for Interactions of Novel Marine Sulfated Glycans with SARS-CoV-2 Spike Glycoprotein.Molecules (Basel, Switzerland) · 2023Article
- Well-Defined Heparin Mimetics Can Inhibit Binding of the Trimeric Spike of SARS-CoV-2 in a Length-Dependent Manner.JACS Au · 2023Article
- SARS-CoV-2 evolved variants optimize binding to cellular glycocalyx.Cell reports. Physical science · 2023Article
- Glycosaminoglycans: What Remains To Be Deciphered?JACS Au · 2023Review
- The diverse role of heparan sulfate and other GAGs in SARS-CoV-2 infections and therapeutics.Carbohydrate polymers · 2023Review
- Vaccine-induced immune thrombotic thrombocytopenia: what do we know hitherto?Frontiers in medicine · 2023Review
- Polymers Inspired by Heparin and Heparan Sulfate for Viral Targeting.Macromolecules · 2022Review
- Biodistribution and Cellular Internalization of Inactivated SARS-CoV-2 in Wild-Type Mice.International journal of molecular sciences · 2022Article
- Targeting of Glycosaminoglycans in Genetic and Inflammatory Airway Disease.International journal of molecular sciences · 2022Review
- Pentosan Polysulfate Inhibits Attachment and Infection by SARS-CoV-2 In Vitro: Insights into Structural Requirements for Binding.Thrombosis and haemostasis · 2022Article
- Molecular dynamics simulations to understand glycosaminoglycan interactions in the free- and protein-bound states.Current opinion in structural biology · 2022Review
- Is heparan sulfate a target for inhibition of RNA virus infection?American journal of physiology. Cell physiology · 2022Review
- Brilacidin, a Non-Peptide Defensin-Mimetic Molecule, Inhibits SARS-CoV-2 Infection by Blocking Viral Entry.EC microbiology · 2022Article
- Article
- Structures of the SARS-CoV-2 spike glycoprotein and applications for novel drug development.Frontiers in pharmacology · 2022Review
- Heparanase Is a Putative Mediator of Endothelial Glycocalyx Damage in COVID-19 - A Proof-of-Concept Study.Frontiers in immunology · 2022Article
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Authors and funding
17 authors at 7 institutions in 4 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
SARS-CoV-2 has rapidly spread throughout the world's population since its initial discovery in 2019. The virus infects cells via a glycosylated spike protein located on its surface. The protein primarily binds to the angiotensin-converting enzyme-2 (ACE2) receptor, using glycosaminoglycans (GAGs) as co-receptors. Here, we performed bioinformatics and molecular dynamics simulations of the spike protein to investigate the existence of additional GAG binding sites on the receptor-binding domain (RBD), separate from previously reported heparin-binding sites. A putative GAG binding site in the N-terminal domain (NTD) of the protein was identified, encompassing residues 245-246. We hypothesized that GAGs of a sufficient length might bridge the gap between this site and the PRRARS furin cleavage site, including the mutation S247R. Docking studies using GlycoTorch Vina and subsequent MD simulations of the spike trimer in the presence of dodecasaccharides of the GAGs heparin and heparan sulfate supported this possibility. The heparan sulfate chain bridged the gap, binding the furin cleavage site and S247R. In contrast, the heparin chain bound the furin cleavage site and surrounding glycosylation structures, but not S247R. These findings identify a site in the spike protein that favors heparan sulfate binding that may be particularly pertinent for a better understanding of the recent UK and South African strains. This will also assist in future targeted therapy programs that could include repurposing clinical heparan sulfate mimetics.
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