Table 5.
Simulations of agonist binding and receptor activation using the Ternary Complex Model
Simulation 1 | ||||||||
log KAG | ||||||||
8 | 7.522 | 7 | 6.699 | 6.522 | 6.301 | 6 | ||
%Emax | 99 | 97 | 91 | 85 | 80 | 72 | 58 | |
EC50 | 682 | 1985 | 6014 | 10,780 | 14,800 | 21,340 | 33,050 | |
Kl/Kh | 152.9 | 54.8 | 19.0 | 10.9 | 7.9 | 5.5 | 3.5 | |
Kl | 89,580 | 88,190 | 86,650 | 86,980 | 88,080 | 89,330 | 91,360 | |
Kl/EC50 | 131.3 | 44.4 | 14.4 | 8.1 | 6.0 | 4.2 | 2.8 | |
Simulation 2 | ||||||||
log KA | ||||||||
3.903 | 4.477 | 4.903 | 5.176 | 5.398 | 5.602 | 5.903 | 6.301 | |
%Emax | 99 | 97 | 93 | 88 | 82 | 75 | 63 | 43 |
EC50 | 684 | 661 | 616 | 566 | 514 | 456 | 361 | 237 |
Kl/Kh | 189 | 54.7 | 23.1 | 13.6 | 9.1 | 6.4 | 3.9 | 2.4 |
Kl | 113,100 | 29,200 | 108,20 | 5841 | 3530 | 2214 | 1161 | 467 |
Kl/EC50 | 165 | 44.2 | 17.6 | 10.3 | 6.9 | 4.9 | 3.2 | 2.0 |
Simulations were performed for the Ternary Complex Model as described in the Methods section and in the legend to Figure 6. Values for Kl and Kh were determined from simulated ligand binding data, and values for EC50 and Emax were determined from simulated response data. Kl and EC50 are given in nM.