Figure 6

Decomposition of the MMPBSA-based total ligand binding energies (E_bind^total) at the individual residue level (E_bind^res). 12 Common residues within 5 Å of the ligands (a) ZMA241385 and (c) NECA in the binding pocket of the crystal structure of the A2A AR-ligand complex (PDB ids: 3EML and 2YDV, respectively). 5 structural hotspot residues which are common and contribute favorably to the binding energies of both the ligands (b) ZMA241385 and (d) NECA by <  − 1.00 kJ/mol and are present within 5 Å of the ligands inside the binding pocket of A2A AR. The residues are colored based on their contribution, E_bind^res, reported in Supplementary Information, Table S3, to the E_bind^total (see colour bar).