ArticlePLoS computational biology2011
Molecular dynamics simulations of forced unbending of integrin α(v)β₃.
Article in PLoS computational biology, 2011. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 40 papers.
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Who cites it
40 citing papers in PubMed, 76 citations in OpenAlex.
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- Integrin mechanosensing relies on a pivot-clip mechanism to reinforce cell adhesion.Biophysical journal · 2024Article
- A computational study for understanding the impact of p120-catenin on the cis-dimerization of cadherin.Journal of molecular cell biology · 2024Article
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- Multiscale models of integrins and cellular adhesions.Current opinion in structural biology · 2023Review
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- Targeting integrin pathways: mechanisms and advances in therapy.Signal transduction and targeted therapy · 2023Review
- Assessing a computational pipeline to identify binding motifs to theFrontiers in chemistry · 2023Article
- The N-terminal autoinhibitory module of the A1 domain in von Willebrand factor stabilizes the mechanosensor catch bond.RSC chemical biology · 2022Article
- Multiscale modelling of the extracellular matrix.Matrix biology plus · 2022Article
- Integrin Regulated Autoimmune Disorders: Understanding the Role of Mechanical Force in Autoimmunity.Frontiers in cell and developmental biology · 2022Review
- Neuromechanobiology: An Expanding Field Driven by the Force of Greater Focus.Advanced healthcare materials · 2021Review
- With an Ear Up against the Wall: An Update on Mechanoperception inPlants (Basel, Switzerland) · 2021Review
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- Towards understanding the messengers of extracellular space: Computational models of outside-in integrin reaction networks.Computational and structural biotechnology journal · 2021Review
- Mechanically Regulated Outside-In Activation of an I-Domain-Containing Integrin.Biophysical journal · 2020Article
Corrections and comments
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Authors and funding
6 authors at 2 institutions in 1 country.
Funding
Abstract
Integrins may undergo large conformational changes during activation, but the dynamic processes and pathways remain poorly understood. We used molecular dynamics to simulate forced unbending of a complete integrin α(v)β₃ ectodomain in both unliganded and liganded forms. Pulling the head of the integrin readily induced changes in the integrin from a bent to an extended conformation. Pulling at a cyclic RGD ligand bound to the integrin head also extended the integrin, suggesting that force can activate integrins. Interactions at the interfaces between the hybrid and β tail domains and between the hybrid and epidermal growth factor 4 domains formed the major energy barrier along the unbending pathway, which could be overcome spontaneously in ~1 µs to yield a partially-extended conformation that tended to rebend. By comparison, a fully-extended conformation was stable. A newly-formed coordination between the α(v) Asp457 and the α-genu metal ion might contribute to the stability of the fully-extended conformation. These results reveal the dynamic processes and pathways of integrin conformational changes with atomic details and provide new insights into the structural mechanisms of integrin activation.
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Registered trials
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