Table 1.
The occupancy and B-factor of the molecules in the selectivity filter
| z(Å) | NavAb N49K | L176QNK | L176GNK | ||||
|---|---|---|---|---|---|---|---|
| Na | Ca | Na | Ca | Na | Ca | ||
| 7.5 | Molecule (occupancy/B-factor) | H2O (0.25/61.97) | |||||
| 5 | SiteHFS | The carbon of the 177th carboxyl group | |||||
| (1.00/53.03) | (1.00/42.17) | (1.00/16.17) | (1.00/19.77) | (1.00/94.29) | (1.00/36.17) | ||
| 2.5 | Molecule (occupancy/B-factor) | Na+ (0.15/62.21) | Ca2+ (0.2/85.85) | Na+ (0.16/42.76) | H2O (0.25/25.10) | Na+ (0.25/114.3) | H2O (0.25/97.41) |
| 0 | SiteCEN | The oxygen of the 176th main chain carbonyl group | |||||
| (1.00/58.83) | (1.00/30.65) | (1.00/33.16) | (1.00/19.44) | (1.00/133.9) | (1.00/54.17) | ||
| −1.5 | Molecule (occupancy/B-factor) | Na+ (0.25/67.47) | Ca2+ (0.25/44.40) | Na+ (0.25/149.1) | Ca2+ (0.25/103.0) | ||
| −2.5 | SiteIN | The oxygen of the 175th main chain carbonyl group | |||||
| (1.00/67.04) | (1.00/44.15) | (1.00/31.11) | (1.00/29.31) | (1.00/127.8) | (1.00/58.30) | ||
| −5 | Molecule (occupancy/B-factor) | The oxygen of the L176Q side chain carbonyl group | H2O (1.00/114.6) | H2O (1.00/50.08) | |||
| (1.00/44.94) | (1.00/41.00) | ||||||
| H2O (1.00/41.54) | Ca2+ (1.00/41.33) | Ca2+ (1.00/113.9) | |||||