Table 4.
Results of docking of various substrates onto their cognate enzymes in each subfamily
| Subfamily | % Iden with 1AMU | Number of docking runs (GALS) | Cluster RMSD (Å) | Docking energy | Energy Rank | Cluster size | Population rank | Distance (Å) |
|---|---|---|---|---|---|---|---|---|
| AcCS | 18.5 | 250 | 1.0 | -3.73 | 4 | 168 | 1 | 3.6 |
| 4CL | 19.8 | 250 | 1.7 | -7.74 | 8 | 59 | 2 | 5.4 |
| MCS | 16.3 | 250 | 1.7 | -8.5 | 4 | 6 | 9 | 3.1 |
| LCS | 18.3 | 250 | 1.7 | -11.42 | 3 | 31 | 1 | 4.2 |
| Luciferase | 17.7 | 250 | 1.7 | -11.20 | 4 | 61 | 2 | 4.3 |
The table shows the energy and population rank for the cluster having the carboxyl group at interacting distance from the phosphate of AMP. The last column depicts the distance between the carbonyl carbon and oxygen of the donor phosphate.