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Relative ligand binding free energies (ΔΔG) and relative binding affinities (Kwt/Kmut) between the wild type and mutant enzyme states calculated from TI for Cel6A
| Mutation | Binding site | ΔΔG | ΔΔG error | Kwt/Kmut |
|---|---|---|---|---|
| kcal/mol | ||||
| W135A | −2 | 9.4 | 0.36 | 6.5E+06 |
| W367A | +1 | 1.6 | 0.41 | 1.5E+01 |
| W269A | +2 | −1.3 | 0.58 | 1.1E−01 |
| W272A | +4 | 3.8 | 0.41 | 5.5E+02 |
