Table 1. Calculated and experimental ZM241385 relative binding free energies for A_2AAR mutants.

Mutant	a	Radioligand
V843.32A	NBb (>1.4) [30]	[3H]XAC	3.7±0.4
T883.36A	0.9±0.5 [27]	[3H]XAC	0.8±0.5
Q893.37A	−0.6±0.1 [27]	[3H]XAC	−0.8±0.4
S903.38A	−0.2±0.1 [27]	[3H]XAC	0.2±0.4c
S913.39A	0.4±0.1 [27]	[3H]XAC	−0.1±1.0c
F1685.29A	NBb (>1.4) [25]	[3H]ZM241385	2.2±0.4
E1695.30A	NBb (>1.5) [28]	[3H]XAC	2.7±1.5
M1775.38A	1.2±0.2 [25]	[3H]ZM241385	1.2±0.8
L2496.51A	NBb (>1.4) [25]	[3H]ZM241385	5.7±0.7
H2506.52A	NBb (>2.3) [29]	[3H]XAC	2.8±0.7
N2536.55A	NBb (>2.3) [29]	[3H]XAC	4.5±0.5
I2747.39A	NBb (>1.4) [29]	[3H]XAC	5.4±1.0
S2777.42A	−0.2±0.2 [29](XAC)d−0.1±0.2 (CGS15943)	[3H]XAC	0.3±0.3
H2787.43A	NB (>2.3) [29]	[3H]XAC	3.5±1.5

^aExperimental relative binding free energies () calculated from K _i values as .

^bNB = non-detectable radioligand binding. The value corresponding to the experimental detection threshold is indicated within parentheses.

^cA Simulation sphere of 34 Å radius was used, since the mutated position is outside the boundaries of the default 25 Å sphere.

^dExperimental data is only available for the antagonists XAC and CGS15943.