Table 1.
Magnesium Binding to the MOP Receptor
| Kd (MD) | Kd (GCMC) | |
|---|---|---|
| Inactive MOP Receptor | ||
| E310ECL3/D216ECL2 | 0.73 | 0.37 |
| D216ECL2/G1312.67 | 4.85 | 7.35 |
| D216/C217ECL2 | 0.73 | 1.00 |
| Allosteric site | – | 0.10 |
| Orthosteric site | – | 1.35 |
| Active MOP Receptor with Charged D2.50 | ||
| E310ECL3/D216ECL2 | 0.64 | 1.99 |
| D216ECL2/S214ECL2 | 0.85 | 0.21 |
| Orthosteric site | 0.56 | 0.39 |
| Allosteric site | – | 0.07 |
| Active MOP Receptor with Neutral D2.50 | ||
| E310ECL3/D216ECL2 | 4.85 | 1.35 |
| D216ECL2/G1312.67 | 0.85 | 0.79 |
| Q212ECL2/D216ECL2 | 0.92 | 1.21 |
| Orthosteric site | – | 0.22 |
| Allosteric site | – | 1.73 |
Estimates of Mg2+ binding affinity (in Molar units) to sites sampled by MD and GCMD-MD.