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ΔΔG binding for the docking of Cucpxphen and Cuspxphen with the OmpF protein using a docking box adjusted to the constriction zone of the channel. Reproduced from [39] with permission from the Royal Society of Chemistry.
| Metalloantibiotic | ΔΔG binding/Kcal Mol−1 | |||
|---|---|---|---|---|
| Rigid Docking Protocol | Flexible Docking Protocol | |||
| 4KRA | 2OMF | 4KRA | 2OMF | |
| Cucpxphen | 1.2 | −0.01 | 2.6 | 2.6 |
| Cuspxphen | 1.0 | 0.3 | 2.9 | 3.1 |
Rigid and flexible docking protocols were used and two protein models, 2OMF and 4KRA, were considered.
