Table 3. Prediction of Allosteric Interaction Spot Residues from Probe Mapping, Cavity Detection, and Probe–Residue Interaction Energy.
| number
of residues |
||||||
|---|---|---|---|---|---|---|
| receptor | receptor structure used for MD simulations | from probe density | from cavity detection | from the intersection between probe density and cavity detection | from probe-residue interaction energy < −1 kcal/mol | identified allosteric interaction spot residues |
| M2 | 4MQT | 55 | 35 | 35 | 23 | 8 |
| 4MQS | 52 | 46 | 40 | 24 | 8 | |
| β2 | 5X7D | 83 | 45 | 45 | 23 | 9 |
| 2RH1 | 72 | 34 | 33 | 26 | 9 | |
| P2Y1 | 4XNV | 27 | 18 | 18 | 11 | 3 |
| 4XNW | 24 | 10 | 10 | 10 | 3 | |