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Article

A3 adenosine receptor activation mechanisms: molecular dynamics analysis of inactive, active, and fully active states.

Journal of computer-aided molecular design - 1 Nov 2019

Ciancetta Antonella, Rubio Priscila, Lieberman David I, Jacobson Kenneth A

Abstract excerpt

We investigated the Gi-coupled A3 adenosine receptor (A3AR) activation mechanism by running 7.2 µs of molecular dynamics (MD) simulations. Based on homology to G protein-coupled receptor (GPCR) structures, three constitutively active mutant (CAM) and the wild-type (WT) A3ARs in the apo form were modeled. Conformational signatures associated with three different receptor states (inactive R, active R*, and bound to...

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Identifiers

PMID: 31758354
DOI: 10.1007/s10822-019-00246-4
PMCID: PMC7001149

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PubMed metadata and Literature Corpus relationships. Corpus snapshot updated 7 Sept 2026. Manifest publication-graph-cohort-2026-09-07.1.

Source receipt: pubmed, retrieved 7 Sept 2026.

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