Table 2.

Ligand interactions report for the binding of adenosine and kinetin to A2A-R receptor.

Ligand	Receptor	Interaction	Distance	E (kcal/mol)
Adenosine interactions to A2A-R
O5′ 1	O HOH 2017 (A)	H-donor	2.73	− 1.0
O3′ 6	OG SER 277 (A)	H-donor	2.79	− 1.8
O2′ 8	O HOH 2016 (A)	H-donor	2.74	− 1.4
N6 15	OE2 GLU 169 (A)	H-donor	3.06	− 4.3
N6 15	OD1 ASN 253 (A)	H-donor	3.11	− 3.3
O5′ 1	O HOH 2017 (A)	H-acceptor	2.73	− 1.0
O3′ 6	OG SER 277 (A)	H-acceptor	2.79	− 1.7
O2′ 8	O HOH 2016 (A)	H-acceptor	2.74	− 1.0
N7 12	ND2 ASN 253 (A)	H-acceptor	3.60	− 2.2
N1 16	O HOH 2018 (A)	H-acceptor	2.72	− 1.3
N3 18	O HOH 2016 (A)	H-acceptor	3.04	− 2.4
5-ring	6-ring PHE 168 (A)	pi-pi	3.61	− 0.0
6-ring	6-ring PHE 168 (A)	pi-pi	3.80	− 0.0
Kinetin interactions to A2A-R
CAM 1	CG2 THR 88 (A)	H-donor	3.96	− 0.5
CAO 3	CG2 THR 88 (A)	H-donor	3.70	− 0.7
CAN 5	CG2 VAL 84 (A)	H-donor	3.56	− 0.8
CAP 9	CD2 LEU 249 (A)	H-donor	4.03	− 0.6
C2 15	CG LEU 249 (A)	H-donor	3.50	− 0.5
N3 17	OD1 ASN 253 (A)	H-donor	2.83	− 3.6
N7 21	CD1 ILE 274 (A)	H-donor	3.52	− 0.5
N9 24	CG GLU 169 (A)	H-donor	3.48	− 0.7
N9 24	OE2 GLU 169 (A)	H-donor	2.80	− 4.4
N9 24	CE MET 270 (A)	H-donor	3.33	− 0.9
CAM 1	CG2 THR 88 (A)	H-acceptor	3.96	− 0.5
CAO 3	CG2 THR 88 (A)	H-acceptor	3.70	− 0.7
CAN 5	CG2 VAL 84 (A)	H-acceptor	3.56	− 0.8
CAP 9	CD2 LEU 249 (A)	H-acceptor	4.03	− 0.6
N6 12	O HOH 2016 (A)	H-acceptor	3.02	− 1.3
C2 15	CG LEU 249 (A)	H-acceptor	3.50	− 0.5
N7 21	CD1 ILE 274 (A)	H-acceptor	3.52	− 0.5
N7 21	O HOH 2016 (A)	H-acceptor	2.86	− 3.0
N9 24	CG GLU 169 (A)	H-acceptor	3.48	− 0.7
N9 24	CE MET 270 (A)	H-acceptor	3.33	− 0.9
5-ring	NE2 HIS 278 (A)	pi-H	3.36	− 1.4