Table 4. Pocket identification and calculation.
| pH | Volume (Å3) | Surface (Å2) |
|---|---|---|
| 4 | 746.7 | 1052.8 |
| 6 | 477.3 | 722.4 |
| 8 | 429.6 | 474.4 |
The pocket surface and volume were calculated using the Web Server DogSiteScorer (dogsite.zbh.uni-hamburg.de) [33] to the three-dimensional conformations obtained from molecular dynamics simulations with the lowest χ2 against the experimental SAXS results to pH 4, 6 and 8. The analysis shows an increase of the volume and surface with acidity increase. When the pH changes from 8 to 6 the pocket volume increases around 11%, becoming more accessible to ligands. However, when the pH goes from 8 to 4 the volume of the pocket increases around 74%. This variation may become the pocket more accessible, but the distance between the residues of the active site are less suitable for the hydrolysis.