Table I.
Summary showing the modifications to the bound substrates in each simulation from the original publication4. The + indicates the presence of that bound ligand while the - indicates the absence of the substrate. The convention for sodium binding pocket names conforms to the original Gouaux model1;40. The column for color corresponds to the simulation's color in Supplementary Figure S1 as well as most of the graphs in this publication.
| Simulation | Leu | Na1 | Na2 | Color | Time (ns) |
|---|---|---|---|---|---|
| A | + | + | + | red | 250 |
| B | + | + | − | orange | 280 |
| C | − | + | + | yellow | 250 |
| D | − | − | + | green | 250 |
| E | − | + | − | blue | 300 |
| F | + | − | + | sky blue | 250 |
| G | − | − | − | purple | 250 |