Table 3.
Interatomic distances measured as shown in Figure 5 between selected residues in the S2 and S3 sites in MD simulations.
| Enzyme | Distance 61:CG–67:CG | Distance 65:CA–158:O | Distance 65:CA–158:CB | Distance 66:O–157:O |
|---|---|---|---|---|
| FhCL1 | 11.44 ± 0.09 | 8.57 ± 0.02 | 10.16 ± 0.06 | 9.24 ± 0.01 |
| FhCL1 L67Y | 9.81 ± 0.05 | 7.98 ± 0.01 | 10.02 ± 0.01 | 9.18 ± 0.01 |
| FhCL1 V157L | 10.41 ± 0.06 | 7.39 ± 0.01 | 9.60 ± 0.01 | 7.38 ± 0.05 |
| FhCL1 N158T | 10.02 ± 0.08 | 7.66 ± 0.02 | 9.47 ± 0.02 | 8.58 ± 0.01 |
| FhCL1 L67Y V157L | 9.58 ± 0.05 | 7.73 ± 0.01 | 9.70 ± 0.02 | 7.30 ± 0.04 |
| FhCL1 L67Y N158T | 9.97 ± 0.06 | 7.67 ± 0.02 | 9.82 ± 0.02 | 8.66 ± 0.02 |
| FhCL1 V157L N158T | 10.09 ± 0.10 | 7.58 ± 0.01 | 9.89 ± 0.02 | 7.09 ± 0.01 |
| FhCL1 L67Y V157L N158T | 9.80 ± 0.08 | 8.04 ± 0.01 | 10.23 ± 0.02 | 7.82 ± 0.06 |
| FhCL2 | 9.44 ± 0.10 | 9.30 ± 0.06 | 11.23 ± 0.04 | 8.06 ± 0.01 |
All distances are given in ångströms (Å) as mean values (± SD) calculated assuming normal distribution of the values obtained from each frame of the MD.