Table 3-.
Structure-based druggability assessment of enzymes responsible for pyocyanin biosynthesis in P. aeruginosa, according to FTmap and Pockdrug servers
| Target | PDB ID/MODBASE |
Resolution or Template ( identity %) |
FTmap Druggability |
Ligand |
|---|---|---|---|---|
| PhzA | Q9HWH1.1 | 3JUM (55%) | D | - |
| PhzB | 3FF0 | 1.9 | D | - |
| PhzC | A3KTA5 | 5E5G(41%) | BD | - |
| PhzD | 1NF9 | 1.5 | DPM | - |
| 1NF8# | 1.6 | D | ISC | |
| PhzE | A3L7X4 | 3R75 (55%) | BPM | - |
| PhzG | 1TY9 | 1.8 | BD | - |
| PhzM | 2IP2 | 1.8 | BD | - |
| PhzS | 3C96 | 1.9 | D | - |
| Target | PDB ID/MODBASE |
PockDrug druggability score* | Ligand | |
| PhzA | Q9HWH1.1 | 0.83 ± 0.07 | - | |
| PhzB | 3FF0 | 0.9 ± 0.07 | - | |
| PhzC | A3KTA5 | 0.01 ± 0.0 | - | |
| PhzD | 1NF9 | 0.86 ± 0.07 | - | |
| 1NF8# | 0.92 ± 0.09 | ISC | ||
| PhzE | A3L7X4 | 0.79 ± 0.06 | - | |
| PhzG | 1TY9& | 0.92 ± 0.02 | - | |
| PhzM | 2IP2 | 0.96 ± 0.0 | - | |
| PhzS | 3C96 | 0.73 ± 0.03 | - | |
*
Only the main binding site (P0) was considered for apo structures or homology models (highlighted in gray);
#
Mutated protein
&
decoy pocket with 10-14 residues