Table 2. Calculated and experimental NECA relative binding free energies for A_2AAR mutants.

Mutant	a	Radioligand
V843.32A	NBb (>1.4) [30]	[3H]NECA	4.7±1.0
T883.36A	2.6±0.2 [27]	[3H]XACc	4.7±0.2
Q893.37A	−1.6±0.1 [27]	[3H]CGS21680	−0.9±0.8
S903.38A	−0.9±0.0 [27]	[3H]CGS21680	−0.2±0.2
S913.39A	0.2±0.0 [27]	[3H]CGS21680	0.6±0.4
E1515.12A	NBb (>1.4) [28]	[3H]CGS21680	1.1±0.6d
E1615.22A	0.4±0.2 [28]	[3H]CGS21680	0.5±1.1d
F1685.29A	NBb (>1.4) [25]	[3H] ZM241385	4.7±1.0
E1695.30A	NBb (>2.7) [28]	[3H]CGS21680	4.5±1.8
M1775.38A	−0.2±0.5 [25]	[3H] ZM241385	2.6±0.8
F1805.41A	0.5±0.3 [29]	[3H]CGS21680	−0.8±0.3
H2506.52A	NBb (>2.3) [29]	[3H]CGS21680	1.5±0.7
N2536.55A	NBb (>2.3) [29]	[3H]CGS21680	2.6±0.7
C2546.56A	−0.1±0.5 [29]	[3H]CGS21680	0.2±0.5d
I2747.39A	NBb (>2.3) [29]	[3H]CGS21680	3.2±0.8
S2777.42A	3.5±0.2 [29]	[3H]XACc	0.5±0.4
H2787.43A	NBb (>2.3) [29]	[3H]CGS21680	2.6±1.8

^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 with in parentheses.

^cNon-detectable binding for the agonist radioligand CGS21680.

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