Table 1.
Simulation summary.
| Name | Type | Starting Configuration | Time (μs) | |
|---|---|---|---|---|
| Binding Mode | H297 State | |||
| WE-HIE | WE | D147 salt bridge | HIE | 24.3 |
| WE-HID | WE | D147 salt bridge | HID | 23.6 |
| CpH-apo | CpHMD | apo active mOR | Dynamic | 0.32 |
| CpH-D147 | CpHMD | D147 salt bridge | Dynamic | 0.32 |
| CpH-H297 | CpHMD | H297 hydrogen bond | Dynamic | 0.32 |
| MD-D147(HID) | equil. MD | D147 salt bridge | HID | 0.5 |
| MD-D147(HIE) | equil. MD | D147 salt bridge | HIE | 0.5 |
| MD-D147(HIP) | equil. MD | D147 salt bridge | HIP | 0.5 |
| MD-H297(HID) | equil. MD | H297 hydrogen bond | HID | 1.0 |
| MD-H297(HIE) | equil. MD | H297 hydrogen bond | HIE | 1.0 |
| MD-H297(HIP) | equil. MD | H297 hydrogen bond | HIP | 1.0 |