Table 3.
The indices of the clusters where the native ligand conformation is located. The clusters are sorted here by lowest energies of their conformations in ascending order; that is, the cluster containing the minimum with the lowest protein-ligand energy has index equal to 1. “inf” means that the native position does not fall into any cluster.
| Complex ID | {1}MMFF94 | {2}MMFF94 + PCM |
|---|---|---|
| Cluster number with native pose | ||
| 4FT0 | 10 | 139 |
| 4FT9 | 29 | 1 |
| 4FSW | 4 | 12 |
| 4FTA | inf | 59 |
| 4FV5 | 10 | 3 |
| 4FV6 | inf | 23 |
| 1DWC | 1 | 14 |
| 1TOM | inf | 2 |
| 1C5Y | 1 | 1 |
| 1F5L | 1 | 1 |
| 1O3P | 2 | 1 |
| 1SQO | 1 | 1 |
| 1VJ9 | 1 | inf |
| 1VJA | 2 | 2 |
| 2P94 | 2 | 1 |
| 3CEN | 1 | inf |