Table 1:
Structure-based druggability assessment of anti-virulence targets responsible for QS modulation in P. aeruginosa, according to FTmap and Pockdrug servers.
| Target | PDB ID/MODBASE |
Resolution or Template ( identity %) |
FTmap druggability |
Ligand |
|---|---|---|---|---|
| LasR | 3IX3 | 1.4 | DPM | OHN |
| 3IX4 | 1.8 | D | TX1 | |
| 3JPU | D | TY4 | ||
| RhlR | A0A086C1L6 | 4LFU (41) | D | - |
| MvfR (PqsR) | 4JVC | 2.5 | DPM | - |
| 4JVD | 2.95 | D | NNQ | |
| 4JVI | 2.95 | BD | QZN | |
| 6B8A | 2.65 | D | CZG | |
| PscR | 6CBQ | 2.8 | DPM | EVY |
| 6CC0 | 2.5 | BD | EWM | |
| 3SZT | 2.55 | D | OHN | |
| Target | PDB ID/MODBASE |
PockDrug druggability score* | Ligand | |
| LasR | 3IX3 | 0.98 ± 0.0 | OHN | |
| 3IX4 | 0.99 ± 0.0 | TX1 | ||
| 3JPU | 0.98 ± 0.0 | TY4 | ||
| RhlR | A0A086C1L6 | 0.94 ± 0.02 | - | |
| MvfR (PqsR) | 4JVC | 0.94 ± 0.02 | - | |
| 4JVD | 1.0 ± 0.0 | NNQ | ||
| 4JVI | 0.99 ± 0.0 | QZN | ||
| 6B8A | 0.98 ± 0. 0 | CZG | ||
| QscR | 6CBQ | 0.99 ± 0.0 | EVY | |
| 6CC0 | 0.99 ±0.01 | EWM | ||
| 3SZT | 0.98 ± 0.01 | OHN | ||
*
Only the main binding site (P0) was considered for apo structures or homology models (highlighted in gray)