ArticleBiophysical journal2013
CD44 receptor unfolding enhances binding by freeing basic amino acids to contact carbohydrate ligand.
Article in Biophysical journal, 2013. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 15 papers.
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Who cites it
15 citing papers in PubMed.
- Hyaluronic acid-CD44 signaling from decidual stromal cells orchestrates dNK1 differentiation and immune tolerance in early pregnancy.Frontiers in immunology · 2026Article
- Atomic-Resolution Experimental Structural Biology and Molecular Dynamics Simulations of Hyaluronan and Its Complexes.Molecules (Basel, Switzerland) · 2022Review
- Oxidative damage to hyaluronan-CD44 interactions as an underlying mechanism of action of oxidative stress-inducing cancer therapy.Redox biology · 2021Article
- Molecular Dynamics Simulation Study on Allosteric Regulation of CD44-Hyaluronan Binding as a Force Sensing Mechanism.ACS omega · 2021Article
- N-Glycosylation can selectively block or foster different receptor-ligand binding modes.Scientific reports · 2021Article
- Constructing 3-Dimensional Atomic-Resolution Models of Nonsulfated Glycosaminoglycans with Arbitrary Lengths Using Conformations from Molecular Dynamics.International journal of molecular sciences · 2020Article
- Efficient Construction of Atomic-Resolution Models of Non-Sulfated Chondroitin Glycosaminoglycan Using Molecular Dynamics Data.Biomolecules · 2020Article
- Structural Characterization of the CD44 Stem Region for Standard and Cancer-Associated Isoforms.International journal of molecular sciences · 2020Article
- Glomerular Function and Structural Integrity Depend on Hyaluronan Synthesis by Glomerular Endothelium.Journal of the American Society of Nephrology : JASN · 2019Article
- Atomistic fingerprint of hyaluronan-CD44 binding.PLoS computational biology · 2017Article
- Ligand binding to anti-cancer target CD44 investigated by molecular simulations.Journal of molecular modeling · 2016Article
- Investigation of Carbohydrate Recognition via Computer Simulation.Molecules (Basel, Switzerland) · 2015Review
- Lipid Raft-Mediated Regulation of Hyaluronan-CD44 Interactions in Inflammation and Cancer.Frontiers in immunology · 2015Review
- Revealing the Mechanisms of Protein Disorder and N-Glycosylation in CD44-Hyaluronan Binding Using Molecular Simulation.Frontiers in immunology · 2015Review
- Article
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Authors and funding
3 authors.
Funding
Abstract
The extracellular carbohydrate-binding domain of the Type I transmembrane receptor CD44 is known to undergo affinity switching, where change in conformation leads to enhanced binding of its carbohydrate ligand hyaluronan. Separate x-ray crystallographic and NMR experiments have led to competing explanations, with the former supporting minor conformational changes at the binding site and the latter a major order-to-disorder unfolding transition distant from the binding site. Here, all-atom explicit-solvent molecular dynamics studies employing adaptive biasing force sampling revealed a substantial favorable free-energy change associated with contact formation between the Arg(41) side chain and hyaluronan at the binding site, independent of whether the distant site was ordered or disordered. Analogous computational experiments on Arg(41)Ala mutants showed loss of this favorable free-energy change, consistent with existing experimental data. More provocatively, the simulation data revealed the molecular mechanism by which the order-to-disorder transition enhances hyaluronan binding: in the disordered state, a number of basic residues gain sufficient conformational freedom-lacking in the ordered state-to spontaneously form side-chain contacts with hyaluronan. Mutation of these residues to Ala had been known to decrease binding affinity, but there had previously been no structural explanation, given their lack of proximity to the carbohydrate-binding site in existing structures of the complex.
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.