Table 2-.
Structure-based druggability assessment of enzymes responsible for autoinducers synthesis in P. aeruginosa, according to FTmap and Pockdrug servers
| Target | PDB ID/MODBASE |
Resolution or Template ( identity %) |
FTmap ligandability |
Ligand |
|---|---|---|---|---|
| LasI | 1RO5 | 2.3 | D | - |
| RhlI | P54291 | 3P2H (38) | DPM | - |
| PqsA | 5OE6 | 1.67 | D | 9SN |
| PqsBC | 5DWZ | 2.04 | DPM | - |
| PqsD | 3H76 | 1.8 | D | - |
| 3H77 | 1.8 | D | COW | |
| PqsE | 3DH8 | 1.8 | D | B4N |
| 5HIO | 1.9 | BD | 61M | |
| 5HIP | 1.99 | D | 61O | |
| 5HIS | 1.77 | N | 60P | |
| Target | PDB ID/MODBASE |
PockDrug druggability score* | Ligand | |
| LasI | 1RO5 | 1.0 ± 0.0 | - | |
| RhlI | P54291 | 0.5 ± 0.02 | - | |
| PqsA | 5OE6 | 0.89 ± 0.04 | 9SN | |
| PqsBC | 5DWZ | 0.89 ± 0.02 | - | |
| PqsD | 3H76 | 0.9 ± 0.01 | - | |
| 3H77 | 0.8 ±0.04 | COW | ||
| PqsE | 3DH8 | 0.73 ± 0.18 | B4N | |
| 5HIO | 0.6 ± 0.21 | 61M | ||
| 5HIP | 0.82 ± 0.17 | 61O | ||
| 5HIS | 0.56 ± 0.21 | 60P | ||
*
Only the main binding site (P0) was considered for apo structures or homology models (highlighted in gray)