Table 2 Predicted binding free energies of compounds and target (ICM docking scores) a .
From: Fungal naphtho-γ-pyrones: Potent antibiotics for drug-resistant microbial pathogens
PDB ID b | Protein name | Compounds | |||||||
|---|---|---|---|---|---|---|---|---|---|
1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | ||
2F9Y | AccA | −22.41 | −9.62 | −25.89 | −16.63 | −11.26 | −22.15 | −16.83 | −9.48 |
1BDO | AccB | −16.23 | −15.36 | −16.93 | −15.33 | −14.74 | −16.93 | −25.01 | −24.79 |
1BIA | AccC | −9.92 | −15.96 | −6.91 | −17.24 | −21.84 | −19.17 | −19.60 | −20.82 |
1RQX | AccD | −12.68 | −12.68 | −13.32 | −27.73 | −3.11 | −9.72 | −14.40 | −14.32 |
1NM2 | FabD | −18.44 | −14.46 | −19.97 | −28.08 | −22.30 | −14.04 | −16.89 | −15.84 |
4IIN | FabG | −16.95 | −20.04 | −18.22 | −21.44 | −9.40 | −17.72 | −25.69 | −22.38 |
4KEH | FabA | −11.87 | −18.10 | −13.58 | −12.46 | −8.52 | −12.20 | −16.95 | −10.80 |
4I83 | FabZ | −8.10 | −18.69 | −13.01 | −18.19 | −13.52 | −7.03 | −22.96 | −13.71 |
1LXC | FabI | −19.95 | −37.40 | −35.27 | −20.57 | −19.20 | −31.41 | −30.62 | −16.38 |
1MFP | FabK | −17.60 | −17.51 | −15.88 | −25.96 | −21.29 | −16.87 | −7.071 | −21.63 |
3OJF | FabL | −21.87 | −18.84 | −22.88 | −18.97 | −18.09 | −14.66 | −25.09 | −13.96 |
2VB9 | FabB | −18.24 | −14.66 | −20.25 | −18.44 | −20.02 | −15.19 | −10.83 | −27.47 |
2GFW | FabF | −6.51 | −21.57 | −15.45 | −23.67 | −15.95 | −11.18 | −14.70 | −14.05 |
1TXT | FabH | −17.82 | −16.31 | −15.71 | −10.33 | −10.78 | −24.36 | −16.01 | −16.37 |
