Table 4.
Differences in buried surface area, hydrogen bonds, and difference in Gibbs free energy (ΔG) associated with H-bonds among published CA II-inhibitor crystal complexes and modeled CA IX-inhibitor complexes.
| PDB IDs | Buried Surface Area (Å2) | Gain in ΔG in CA IX (kcal/mol) |
# of Hydrogen Bonds | ||
|---|---|---|---|---|---|
| CA II | CA IX | CA II | CA IX | ||
| 3N2P49 | 369.10 | 362.83 | 0.19 | 4 | 5 |
| 1I8Z79 | 443.37 | 423.51 | 0.60 | 5 | 5 |
| 1I9179 | 434.65 | 426.42 | 0.25 | 5 | 5 |
| 1IF980 | 373.02 | 354.52 | 0.55 | 4 | 4 |
| 3BL181 | 406.18 | 375.43 | 0.92 | 4 | 4 |
| 3FFP82 | 335.25 | 313.03 | 0.67 | 4 | 4 |
| 3HLJ83 | 339.61 | 316.01 | 0.71 | 3 | 3 |
| 1ZE873 | 362.12 | 336.70 | 0.76 | 3 | 4 |
| 2FOU84 | 358.57 | 345.67 | 0.39 | 4 | 5 |
| 2HL485 | 358.58 | 342.58 | 0.48 | 5 | 6 |
| 2WD386 | 400.05 | 414.40 | −0.43 | 5 | 5 |
| 3K3487 | 398.95 | 367.60 | 0.94 | 4 | 4 |
| 3MNU88 | 341.60 | 322.31 | 0.58 | 5 | 5 |
| 3HKT89 | 376.31 | 356.40 | 0.60 | 5 | 2 |