Table 2.
Free energy perturbation and docking score data for our sample of 6 GNNGNNGNN target DNA bound to Zif268 protein sequence.
| Target DNA sequence 5'-3' | dG Solvation (kcal/mol) | Docking Score | Protein sequence |
|---|---|---|---|
| GTTGTTGTT | -1742.44 ± 49.88 | -117.87 | RER RHR RER |
| GTAGTAGTA | -1817.5 ± 48.61 | -125.75 | RER RHR RER |
| GATGATGAT | -1905.5 ± 48.79 | -124.05 | RER RHR RER |
| GAAGAAGAA | -1952.35 ± 340.75 | -114.05 | RER RHR RER |
| GCCGCCGCC | -5150.62 ± 137.57 | -129.22 | RER RHR RER |
| GGCGGCGGC | -5156.8 ± 137.39 | -131.01 | RER RHR RER |
| GGGGGGGGG | -5411.88 ± 141.45 | -150.34 | RER RHR RER |
| GCGGCGGCG | -5460.13 ± 143.252 | -134.4006 | RER RHR RER |
More negative the docking score stronger the binding, further the desolvation energy also enables to draw correlation that greater the binding affinity more loss of water is seen at the interface.