Figure 1 | Scientific Reports

Figure 1

From: Bell-Evans model and steered molecular dynamics in uncovering the dissociation kinetics of ligands targeting G-protein-coupled receptors

Figure 1

(a) The A2A AR-ligand complexes embedded into the 1-palmitoyl-2oleoyl-sn-glycero-3-phosphocholine (POPC) lipid bilayer; the A2A ARs corresponding to the PDB ids 3EML and 2YDV are shown in blue and yellow, respectively. The receptor helix (H) numbers are indicated in roman numbers. Experimentally determined RTs (RTexp) of ligands (b) ZMA241385 (4-(2-[7-amino-2-(2-furyl)-[1,2,4]triazolo[2,3-a][1,3,5]triazin-5-ylamino]ethyl)-phenol) and (c) NECA (N-Ethyl-5’-Carboxyamido Adenosine) are indicated. The binding pocket residues of the A2A AR within 5 Å of the ligands (d) ZMA241385 (green) and (e) NECA (magenta) are shown in blue and yellow sticks, respectively.

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