Table 4. Distances (Å) between certain key residues and the size of the active pocket for wild-type and mutated CatAs*.
| Characteristics | L73F | P76A | L73F/P76F | WT |
|---|---|---|---|---|
| Leu73 or Phe73 to Leu109 | 6.7 ± 0.4 | 7.9 ± 0.4 | 7.6 ± 0.4 | 7.6 ± 0.4 |
| Leu73 or Phe73 to Cys202 | 3.7 ± 0.4 | 4.3 ± 0.4 | 3.9 ± 0.4 | 3.9 ± 0.3 |
| Pro76 or Ala76 to Ile105 | 4.1 ± 0.3 | 4.2 ± 0.3 | 4.7 ± 0.4 | 3.7 ± 0.3 |
| Pro76 or Ala76 to Gly105 | 4.5 ± 0.3 | 6.7 ± 0.2 | 6.7 ± 0.2 | 5.1 ± 0.3 |
| Size of active pocket (Å3) | 123 ± 10 | 178 ± 13 | 152 ± 11 | 132 ± 12 |
*50 snapshots of last 250 ps trajectories (5 ps per snapshot) during molecular dynamic simulation were used to calculate the distance and the volume. The results represent the mean ± standard deviation.