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TitleMolecular basis of ligand binding and receptor activation at the human A adenosine receptor.
Journal, issue, pagesNat Commun, Vol. 16, Issue 1, Page 7674, Year 2025
Publish dateAug 18, 2025
AuthorsLiudi Zhang / Jesse I Mobbs / Felix M Bennetts / Hariprasad Venugopal / Anh T N Nguyen / Arthur Christopoulos / Daan van der Es / Laura H Heitman / Lauren T May / Alisa Glukhova / David M Thal /
PubMed AbstractAdenosine receptors (ARs: AAR, AAR, AAR, and AAR) are crucial therapeutic targets; however, developing selective, efficacious drugs for them remains a significant challenge. Here, we present high- ...Adenosine receptors (ARs: AAR, AAR, AAR, and AAR) are crucial therapeutic targets; however, developing selective, efficacious drugs for them remains a significant challenge. Here, we present high-resolution cryo-electron microscopy (cryo-EM) structures of the human AAR in three distinct functional states: bound to the endogenous agonist adenosine, the clinically relevant agonist Piclidenoson, and the covalent antagonist LUF7602. These structures, complemented by mutagenesis and pharmacological studies, reveal an AAR activation mechanism that involves an extensive hydrogen bond network from the extracellular surface down to the orthosteric binding site. In addition, we identify a cryptic pocket that accommodates the N-iodobenzyl group of Piclidenoson through a ligand-dependent conformational change of M174. Our comprehensive structural and functional characterisation of AAR advances our understanding of adenosine receptor pharmacology and establishes a foundation for developing more selective therapeutics for various disorders, including inflammatory diseases, cancer, and glaucoma.
External linksNat Commun / PubMed:40825947 / PubMed Central
MethodsEM (single particle)
Resolution2.6 - 3.6 Å
Structure data

47879

9ebh

EMDB-47879, PDB-9ebh:
Human adenosine A3 receptor Gi1 complex bound to adenosine
Method: EM (single particle) / Resolution: 3.6 Å

47880

9ebi

EMDB-47880, PDB-9ebi:
Human adenosine A3 receptor Gi complex (mini-Gsi chimera) bound to Piclidenoson (CF101, IB-MECA)
Method: EM (single particle) / Resolution: 3.6 Å

EMDB-47994: Focused refinement map of the human A3 adenosine receptor bound to adenosine (receptor only)
Method: EM (single particle) / Resolution: 3.44 Å

EMDB-47998: Focused refinement map of the human A3 adenosine receptor bound to Piclidenoson (receptor only)
Method: EM (single particle) / Resolution: 3.1 Å

EMDB-48063: Consensus map for A3AR-LUF7602 complex.
Method: EM (single particle) / Resolution: 2.6 Å

EMDB-48064: Focused refinement map of the structure of a human adenosine A3 receptor complex bound to the covalent antagonist LUF7602 (receptor only)
Method: EM (single particle) / Resolution: 3.3 Å

48065

9ehs

EMDB-48065, PDB-9ehs:
Structure of a human adenosine A3 receptor complex bound to the covalent antagonist LUF7602
Method: EM (single particle) / Resolution: 3.2 Å

Chemicals

ChemComp-ADN:
ADENOSINE

ChemComp-Q8L:
Piclidenoson

PDB-1bii:
THE CRYSTAL STRUCTURE OF H-2DD MHC CLASS I IN COMPLEX WITH THE HIV-1 DERIVED PEPTIDE P18-110

Source
  • homo sapiens (human)
  • mus musculus (house mouse)
  • lama glama (llama)
  • synthetic construct (others)
KeywordsMEMBRANE PROTEIN / G protein-coupled receptor / adenosine binding / seven transmembrane protein / SIGNALING PROTEIN

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