Table 2.
Percentages of time CALBnative and the two mutants have an active site arrangement competent for catalysis.
| Lipase | Number of H2Oa | aw | Direct H-bond | Water mediated H-bond | Total |
|---|---|---|---|---|---|
| CALBnative | 100 | 0.09 ± 0.04 | 31.13% | 9.97% | 41.10% |
| 200 | 0.6 ± 0.4 | 6.12% | 15.90% | 22.02% | |
| 300 | 1.00 ± 0.09 | 4.13% | 8.62% | 12.74% | |
| CALBE188Q+D223N | 100 | 0.05 ± 0.03 | 2.17% | 13.47% | 15.64% |
| 200 | 0.6 ± 0.1 | 4.15% | 8.20% | 12.35% | |
| 300 | 1.1 ± 0.3 | 51.95% | 3.23% | 55.18% | |
| CALBE188Q+D223L | 100 | 0.15 ± 0.07 | 27.87% | 2.18% | 30.05% |
| 200 | 0.6 ± 0.4 | 37.25% | 10.33% | 47.58% | |
| 300 | 0.9 ± 0.4 | 54.50% | 6.52% | 61.02% |
a 100, 200, and 300 water molecules correspond to low, medium, and high water activities, respectively.