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Binding Free Energies (kcal/mol) and experimental Michaelis constant (Km) (mM) for xC-TDO and hIDO.
| Electrostatic | van der Waals | Total Gas | GB Solvation | Total | Km | ||
|---|---|---|---|---|---|---|---|
| xC-TDO | |||||||
| L-Trp | -136.9 | -28.9 | -165.7 | 114.0 | -51.7 | 0.1143 | |
| D-Trp | -132.3 | -28.9 | -161.2 | 115.1 | -46.1 | 163 | |
| hIDO | |||||||
| L-Trp | Cf1 | -104.4 | -27.6 | -132.0 | 107.8 | -24.2 | 0.01512 |
| Cf2 | -109.5 | -26.6 | -136.0 | 106.4 | -29.6 | ||
| D-Trp | Cf1 | -85.1 | -27.4 | -112.5 | 92.4 | -20.1 | 2.612 |
| Cf2 | -79.1 | -26.9 | -106.0 | 85.8 | -20.2 | ||
