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Removal free energies of three water molecules in the binding site of HSP90 with the presence of PU1, removed individually, or pairwise, or all together. Unit: kcal/mol.
| Water(s) Removed | ΔG | ΔE | -TΔS |
|---|---|---|---|
| W2146 | 4.5 | 16.9 | −12.4 |
| W2063 | 6.3 | 17.8 | −11.5 |
| W2277 | 2.0 | 12.2 | −10.2 |
| W2146,W2277 | 6.4 | 26.1 | −19.7 |
| W2063,W2277 | 8.3 | 26.6 | −18.3 |
| W2146,W2063 | 10.6 | 28.6 | −18.0 |
| All of three | 11.9 | 36.9 | −25.0 |
