TABLE 1.
Root mean square displacement (RMSD) of the Na+,K+-ATPase α-subunit residues involved in ion binding in sites I and II, with respect to the crystal structure (18)
Calculated values are the average from the last 10 ns of simulations, with standard deviations given in parentheses.
| Residue | RMSD |
||
|---|---|---|---|
| Sodium | Form | Acet | |
| Å | |||
| Glu327 | 0.35 (0.09) | 0.97 (0.20) | 1.65 (0.19) |
| Glu779 | 0.36 (0.10) | 0.42 (0.10) | 0.58 (0.32) |
| Asp804 | 0.18 (0.05) | 0.79 (0.06) | 1.15 (0.03) |
| Asp808 | 0.29 (0.05) | 0.74 (0.16) | 0.66 (0.09) |
| Asn776 | 1.06 (0.07) | 1.23 (0.02) | 1.20 (0.10) |
| Thr772 | 0.31 (0.09) | 1.10 (0.07) | 0.29 (0.09) |
| Val322 | 0.36 (0.10) | 0.36 (0.11) | 0.39 (0.06) |
| Val325 | 0.47 (0.08) | 0.45 (0.10) | 1.48 (0.06) |