TABLE 2.
The average number of coordinating ligands around S2 and S4
| Total
|
Carbonyl
|
Water
|
||||||
|---|---|---|---|---|---|---|---|---|
| K+ | Na+ | K+ | Na+ | K+ | Na+ | |||
| S2 | KcsA | GROMOS | 7.9 ± 0.2 | 6.5 ± 0.2 | 6.1 ± 0.3 | 4.5 ± 0.2 | 1.8 ± 0.1 | 2.0 ± 0.1 |
| CHARMM | 8.7 ± 0.1 | 8.9 ± 0.1 | 8.0 ± 0.1 | 8.0 ± 0.1 | 0.7 ± 0.1 | 0.9 ± 0.1 | ||
| NaK | GROMOS | 7.8 ± 0.2 | 6.4 ± 0.2 | 7.0 ± 0.4 | 5.4 ± 0.2 | 0.8 ± 0.2 | 1.0 ± 0.1 | |
| CHARMM | 7.0 ± 0.4 | 6.0 ± 0.1 | 5.5 ± 0.2 | 4.0 ± 0.0 | 1.5 ± 0.5 | 2.0 ± 0.1 | ||
| S4 | KcsA | GROMOS | 4.6 ± 0.1 | 4.2 ± 0.1 | 3.9 ± 0.1 | 1.5 ± 0.3 | 0.8 ± 0.1 | 2.6 ± 0.3 |
| CHARMM | 6.1 ± 0.1 | 6.0 ± 0.1 | 4.0 ± 0.1 | 4.0 ± 0.1 | 2.1 ± 0.1 | 2.0 ± 0.1 | ||
| NaK | GROMOS | 6.4 ± 0.1 | 5.0 ± 0.3 | 3.8 ± 0.1 | 3.2 ± 0.3 | 2.6 ± 0.2 | 1.8 ± 0.3 | |
| CHARMM | 6.4 ± 0.1 | 5.3 ± 0.1 | 2.0 ± 0.1 | 0.6 ± 0.2 | 4.5 ± 0.1 | 4.7 ± 0.2 | ||
A ligand is defined as any oxygen atom within 3.5 Å of the relevant ion bound at either S2 or S4. For clarity, only two of the four K+ bound simulations are compared; the results for the remaining two, which are similar, can be found in Table S2 in Data S1.