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Average distances between the substrate (“S”) and key residues for five states of the reaction from QM/MM-MFEP simulations in the 3D3S model.
| Distance (Å) | Arg39″-S | Arg61′-S | Arg11′-S | Leu8′-S | Arg39-S |
|---|---|---|---|---|---|
| Reactant | 1.73, 1.69 | 1.71, 1.91 | 1.64, 1.71 | 1.72 | 5.24 |
| TS1 | 1.69, 1.66 | 1.68, 1.78 | 1.66, 1.74 | 1.75 | 5.24 |
| Intermediate | 1.65, 1.67 | 1.67, 1.73 | 1.65, 1.72 | 1.72 | 4.37 |
| TS2 | 1.75, 1.60 | 1.63, 1.71 | 1.66, 1.76 | 1.74 | 5.18 |
| Product | 1.80, 1.58 | 1.75, 1.97 | 1.69, 1.79 | 1.76 | 4.98 |
