Evidence map›Paper›PMID 38893524›Full record

ArticleMolecules (Basel, Switzerland)2024

Unraveling the Binding Mode of Cyclic Adenosine-Inosine Monophosphate (cAIMP) to STING through Molecular Dynamics Simulations.

Meiting Wang, Baoyi Fan, Wenfeng Lu, Ulf Ryde, Yuxiao Chang, Di Han, Jiarui Lu, Taigang Liu, Qinghe Gao, Changpo Chen and 1 more

Abstract read
PubMed Full text at PMC Publisher
In one paragraph

Article in Molecules (Basel, Switzerland), 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.

0numbers the graph read from it
0cells of the map it votes in
3citing papers in PubMed
–field-weighted citation impact
1 · What the graph read from it

What it found

Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.

The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.

2 · The registry

The trial behind it

Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.

Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.

3 · Its place in the literature

Who cites it

3 citing papers in PubMed.

  1. Review
  2. Extracellular cGAMP in health and disease.Molecular biomedicine · 2026
    Review
  3. Article
4 · The record

Corrections and comments

PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.

5 · Who and what money

Authors and funding

11 authors.

Meiting WangSchool of Medical Engineering & Henan International Joint Laboratory of Neural Information Analysis and Drug Intelligent Design, Xinxiang Medical University, Xinxiang 453003, China.ORCID 0000-0002-0860-9916
Baoyi FanSchool of Medical Engineering & Henan International Joint Laboratory of Neural Information Analysis and Drug Intelligent Design, Xinxiang Medical University, Xinxiang 453003, China.ORCID 0000-0002-8841-1685
Wenfeng LuSchool of Medical Engineering & Henan International Joint Laboratory of Neural Information Analysis and Drug Intelligent Design, Xinxiang Medical University, Xinxiang 453003, China.
Ulf RydeDepartment of Computational Chemistry, Chemical Centre, Lund University, SE-221 00 Lund, Sweden.ORCID 0000-0001-7653-8489
Yuxiao ChangSchool of Medical Engineering & Henan International Joint Laboratory of Neural Information Analysis and Drug Intelligent Design, Xinxiang Medical University, Xinxiang 453003, China.
Di HanSchool of Medical Engineering & Henan International Joint Laboratory of Neural Information Analysis and Drug Intelligent Design, Xinxiang Medical University, Xinxiang 453003, China.ORCID 0000-0001-9531-0375
Jiarui LuSchool of Medical Engineering & Henan International Joint Laboratory of Neural Information Analysis and Drug Intelligent Design, Xinxiang Medical University, Xinxiang 453003, China.ORCID 0009-0002-2131-6728
Taigang LiuSchool of Medical Engineering & Henan International Joint Laboratory of Neural Information Analysis and Drug Intelligent Design, Xinxiang Medical University, Xinxiang 453003, China.
Qinghe GaoSchool of Pharmacy, Xinxiang Medical University, Xinxiang 453003, China.ORCID 0000-0002-6207-8933
Changpo ChenHenan Key Laboratory of Organic Functional Molecule and Drug Innovation, Key Laboratory of Green Chemical Media and Reactions of Ministry of Education, Collaborative Innovation Center of Henan Province for Green Manufacturing of Fine Chemicals, School of Chemistry and Chemical Engineering, Henan Normal University, Xinxiang 453007, China.
Yongtao XuSchool of Medical Engineering & Henan International Joint Laboratory of Neural Information Analysis and Drug Intelligent Design, Xinxiang Medical University, Xinxiang 453003, China.ORCID 0000-0002-4444-7790

Funding

China Scholarship Council 202108410209Scientific and technological innovation talents in Colleges and universities in Henan Province 22HASTIT050the Educational Committee of Henan Province 23A150007The National Natural Science Foundation of China 21603180The National Natural Science Foundation of China 21977025The National Natural Science Foundation of China 22303076
6 · The paper itself

Abstract

The stimulator of interferon genes (STING) plays a significant role in immune defense and protection against tumor proliferation. Many cyclic dinucleotide (CDN) analogues have been reported to regulate its activity, but the dynamic process involved when the ligands activate STING remains unclear. In this work, all-atom molecular dynamics simulations were performed to explore the binding mode between human STING (hSTING) and four cyclic adenosine-inosine monophosphate analogs (cAIMPs), as well as 2',3'-cGMP-AMP (2',3'-cGAMP). The results indicate that these cAIMPs adopt a U-shaped configuration within the binding pocket, forming extensive non-covalent interaction networks with hSTING. These interactions play a significant role in augmenting the binding, particularly in interactions with Tyr167, Arg238, Thr263, and Thr267. Additionally, the presence of hydrophobic interactions between the ligand and the receptor further contributes to the overall stability of the binding. In this work, the conformational changes in hSTING upon binding these cAIMPs were also studied and a significant tendency for hSTING to shift from open to closed state was observed after binding some of the cAIMP ligands.

Indexed as

Membrane ProteinsMolecular Dynamics SimulationProtein BindingBinding SitesHumansHydrophobic and Hydrophilic InteractionsLigandsNucleotides, CyclicSTING ProteinLigandsMembrane ProteinsNucleotides, CyclicSTING1 protein, humanSTING Proteinbinding modecAIMPconformational changefree energy calculationmolecular dynamicsSTING

Identifiers

PMID38893524
PMCPMC11173896

What OpenQuestion holds

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Registered trials

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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.