Table 3.
Alterations of O2 access by in silico mutagenesis
| Mutant | Sim | tfirst | Branch | tent→cat | tBP →cat | tent→BP |
|---|---|---|---|---|---|---|
| A120F | 20 | 3.2±2.0 | B | 0.8±0.5 | 0.5±0.3 | 0.3±0.2 |
| A149F | 20 | 2.6±2.0 | A/B | 0.8±0.6 | 0.3±0.4 | 0.5±0.4 |
| S150W | 20 | 2.7±1.1 | A | 1.2±0.7 | 0.8±0.8 | 0.4±0.3 |
| A120F/S150W | 18 | 3.8±2.0 | B | 2.0±1.6 | 1.0±1.0 | 1.0±1.1 |
| V79F/S150W | 8 | 4.0±2.3 | (A)/B | 1.6±1.1 | 0.4±0.2 | 1.2±1.0 |
| I78F/V79F/L200F | 29 | 6.7±3.9 | (A)/B | 2.4±2.0 | 0.6±0.8 | 1.8±2.0 |
The results are from the short ELS simulations. Sim=number of independent simulations. Branch(es)= entrance(s) of the first observed O2 molecule entering the active site in each simulation. In the A120F/S150W mutant, O2 delivery was observed in only 8 of its 10-ns simulations. In the V79F/S150 mutant, O2 delivery was observed in only 18 of its 20-ns simulations. In the triple mutant, O2 delivery was observed in 29 of its 15-ns simulations. Of all repeated simulations, O2 entry via Branch A was found only in one simulation for V79F/S150W and triple mutants.