Table 4 Top 12 residues of the A2A AR those contributed to the total ligand binding energies (E_bind^total) by < − 1.00 kJ/mol.

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

PDB id	Ligand	Residue	E_bind^res (kJ/mol)	E^MM (kJ/mol)	E^polar (kJ/mol)	E^non−polar (kJ/mol)
3EML	ZMA241385	PHE168	− 8.25 ± 0.15	− 11.72 ± 0.16	4.54 ± 0.12	− 1.07 ± 0.02
		LEU249	− 7.70 ± 0.11	− 8.81 ± 0.11	1.72 ± 0.07	− 0.61 ± 0.02
		MET270	− 6.26 ± 0.18	− 6.91 ± 0.21	1.50 ± 0.08	− 0.85 ± 0.03
		ILE274	− 4.19 ± 0.11	− 4.59 ± 0.12	1.09 ± 0.03	− 0.69 ± 0.02
		MET177	− 2.98 ± 0.08	− 3.74 ± 0.08	0.91 ± 0.05	− 0.15 ± 0.01
		TRP246	− 2.77 ± 0.11	− 3.14 ± 0.11	0.78 ± 0.05	− 0.41 ± 0.01
		ASP170	− 2.72 ± 0.10	− 0.45 ± 0.07	− 2.27 ± 0.08	0.00 ± 0.00
		GLU13	− 2.42 ± 0.11	0.67 ± 0.07	− 3.09 ± 0.11	0.00 ± 0.00
		TYR271	− 1.97 ± 0.19	− 3.52 ± 0.16	2.10 ± 0.13	− 0.55 ± 0.02
		LEU267	− 1.81 ± 0.09	− 1.36 ± 0.10	− 0.16 ± 0.04	− 0.29 ± 0.02
		VAL84	− 1.79 ± 0.08	− 2.67 ± 0.09	1.15 ± 0.04	− 0.27 ± 0.01
		LEU85	− 1.65 ± 0.10	− 2.17 ± 0.10	0.75 ± 0.02	− 0.23 ± 0.01
2YDV	NECA	PHE168	− 8.15 ± 0.19	− 12.26 ± 0.19	5.06 ± 0.14	− 0.95 ± 0.02
		LEU85	− 3.45 ± 0.10	− 6.24 ± 0.14	3.08 ± 0.10	− 0.29 ± 0.01
		VAL84	− 3.22 ± 0.10	− 5.79 ± 0.12	2.98 ± 0.06	− 0.41 ± 0.02
		TRP246	− 3.11 ± 0.11	− 3.72 ± 0.14	1.32 ± 0.08	− 0.71 ± 0.03
		MET177	− 2.32 ± 0.07	− 3.16 ± 0.09	1.21 ± 0.05	− 0.37 ± 0.02
		ALA63	− 1.95 ± 0.12	− 3.71 ± 0.15	2.21 ± 0.10	− 0.45 ± 0.02
		ASP52	− 1.69 ± 0.12	− 2.39 ± 0.13	0.70 ± 0.07	0.00 ± 0.00
		ILE60	− 1.25 ± 0.06	− 0.57 ± 0.05	− 0.51 ± 0.02	− 0.17 ± 0.01
		CYS185	− 1.16 ± 0.11	− 1.73 ± 0.08	0.73 ± 0.06	− 0.16 ± 0.01
		ALA89	− 1.11 ± 0.05	− 1.66 ± 0.05	0.65 ± 0.03	− 0.10 ± 0.01
		ILE66	− 1.10 ± 0.06	− 1.73 ± 0.06	0.72 ± 0.04	− 0.09 ± 0.01
		ASP170	− 1.01 ± 0.04	0.77 ± 0.05	− 1.78 ± 0.06	0.00 ± 0.00

Decomposition of the residue-wise contributions (E_bind^res) into the molecular mechanics net non-bonded interaction energies (E^MM), polar solvation energies (E^polar) and, non-polar solvation energies (E^non−polar) are summarized. Residues within 5 Å of the ligands ZMA241385 and NECA in the binding pocket of the crystal structure of the A2A AR-ligand complex (PDB ids: 3EML and 2YDV, respectively) and that contributed favorably to the binding energies of both the ligands by < − 1.00 kJ/mol are shown in bold.

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Table 4 Top 12 residues of the A2A AR those contributed to the total ligand binding energies (E_bind^total) by < − 1.00 kJ/mol.

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