Table 1. Calculated and experimental ZM241385 relative binding free energies for A2AAR 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 |
Experimental relative binding free energies () calculated from K i values as .
NB = non-detectable radioligand binding. The value corresponding to the experimental detection threshold is indicated within parentheses.
A Simulation sphere of 34 Å radius was used, since the mutated position is outside the boundaries of the default 25 Å sphere.
Experimental data is only available for the antagonists XAC and CGS15943.