Table 1. Occupancy of residues in G182 isoflurane-binding pocket, defined as the percentage of snapshots where isoflurane within 7 Å of the given residue during two independent molecular dynamics (MD) simulation trajectories.
Residues with occupancy of less than 20% in both trajectories are omitted. TREK1 residues homologous to positions previously found to mediate volatile anesthetic (VA) sensitivity in TASK K2P channels are annotated (*).
| Mouse TREK1 residue number | Percent occupancy during MD trajectory 1 | Percent occupancy during MD trajectory 2 | Transmembrane domain |
|---|---|---|---|
| GLY178 | 47.65% | 79.20% | TM2 |
| ASP179 | 35.19% | 35.36% | TM2 |
| LEU181 | 68.40% | 91.72% | TM2 |
| GLY182 | 94.01% | 98.65% | TM2 |
| THR183 | 69.07% | 41.84% | TM2 |
| PHE185* | 92.17% | 97.89% | TM2 |
| GLY186 | 89.16% | 57.30% | TM2 |
| ILE189 | 52.96% | 10.07% | TM2 |
| THR211* | 56.20% | 88.69% | TM3 |
| PHE214 | 44.39% | 82.77% | TM3 |
| ILE215 | 25.65% | 95.46% | TM3 |
| GLY218 | 9.25% | 61.26% | TM3 |
| ALA283 | 28.07% | 61.74% | TM4 |
| TYR284 | 67.95% | 96.27% | TM4 |
| PHE285 | 27.41% | 41.74% | TM4 |
| ALA287 | 88.05% | 99.48% | TM4 |
| VAL288 | 78.20% | 94.79% | TM4 |
| MET291* | 56.11% | 37.02% | TM4 |