Intermediate conformation of the apo state of A2aR in a DOPG membrane.

A) Comparison of the intermediate crystal structure of A2aR (PDB entry: 2YDO, light green) and an MD-generated apo conformation achieved within a DOPG membrane (in red, belonging to replica #2 at 1.6 μs) showing B) and C) selected residues delineating the orthosteric pocket. Intracellular loop (ICL) 3, extracellular loop (ECL) 2, and transmembrane (TM) helices 1–3, 5–7 are labelled.

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