ArticleInterdisciplinary sciences, computational life sciences2021
Molecular Dynamics Simulations Reveal the Modulated Mechanism of STING Conformation.
Article in Interdisciplinary sciences, computational life sciences, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed, 10 citations in OpenAlex.
- AI-based Virtual Screening of Traditional Chinese Medicine and the Discovery of Novel Inhibitors of TCTP.Current computer-aided drug design · 2025Article
- Unraveling the Binding Mode of Cyclic Adenosine-Inosine Monophosphate (cAIMP) to STING through Molecular Dynamics Simulations.Molecules (Basel, Switzerland) · 2024Article
- All-Atom Simulations Uncover Structural and Dynamical Properties of STING Proteins in the Membrane System.Journal of chemical information and modeling · 2022Article
- Control of STING Agonistic/Antagonistic Activity Using Amine-Skeleton-Based c-di-GMP Analogues.International journal of molecular sciences · 2022Article
- Computational discovery of binding mode of anti-TRBC1 antibody and predicted key amino acids of TRBC1.Scientific reports · 2022Article
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Authors and funding
6 authors at 2 institutions in 1 country.
Funding
Abstract
Stimulator of interferon genes (STING), which is an integral ER-membrane protein, could induce an antiviral state and boost antitumor immunity. Recent experiments reported that different small molecules could modulate the conformation of the STING. However, the mechanism of small molecules modulating the conformation of STING is still unknown. To illustrate the conformational modulated mechanism of STING by small molecules at atomic level, we investigated the interactions between STING and the small molecules: cGAMP and diABZI with molecular dynamics (MD) simulations method. Interestingly, we found that the residues of STING in the binding pocket are more flexible in the monomers of STING than that in the dimer of STING. We also demonstrated that cGAMP and diABZI have a similar binding mode to STING monomers/dimer, and π-π stacking interactions play important roles for the agonists and STING. Our study proposed mechanistic insights into the STING conformation modulated by small molecules and we suggested that the special molecule (e. g. diABZI) could induce the conformational transition of STING from the "open" monomers to the "closed" dimer state. Our research may provide a clue for the development of cancer immunotherapy.
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