Table 2.
Docking Results for (i) glycinamide ribonucleotide synthetase (2QK4), (ii) glycinamide ribonucleotide transformylase (1ZLY) and (iii) aminoimidazole ribonucleotide synthetase (2V9Y).
| PDB IDS | 2QK4 |
1ZLY |
2V9Y |
||||||
|---|---|---|---|---|---|---|---|---|---|
| Ligand/properties | PY873 | PY899 | DIA | PY873 | PY899 | DIA | PY873 | PY899 | DIA |
| Binding energy (kcal/mol) | −6.03 | −6.83 | −5.52 | −7.06 | −6.22 | −5.97 | −6.57 | −6.11 | −5.53 |
| Ki (μM) | 37.1 | 9.85 | 90.16 | 6.7 | 27.54 | 42.18 | 15.4 | 33.43 | 87.97 |
| Intermolecular energy (kcal/mol) | −8.43 | −8.32 | −9.99 | −9.45 | −7.71 | 11.34 | −8.95 | −7.6 | −10.9 |
| vdW + Hbond + desolv energy (kcal/mol) | −7.53 | −7.49 | −7.54 | −8.9 | −7.44 | −8.39 | −7.66 | −7.13 | −7.6 |
| Electrostatic energy (kcal/mol) | −0.85 | −0.83 | −2.45 | −0.55 | −0.27 | −2.95 | −1.29 | −0.47 | −3.3 |
| Final total internal energy (kcal/mol) | −0.77 | −0.11 | 164.57 | −0.2 | −0.18 | −0.57 | −0.86 | −0.02 | −1.08 |
| Torsional free energy (kcal/mol) | 2.39 | 1.49 | 4.47 | 2.39 | 1.49 | 5.37 | 2.39 | 1.49 | 5.37 |
| Unbound system’s energy (kcal/mol) | −0.77 | −0.11 | 164.57 | −0.2 | −0.18 | −0.57 | −0.86 | −0.02 | −1.08 |
| Temperature (K) | 298.5 | 298.5 | 298.5 | 298.5 | 298.5 | 298.5 | 298.5 | 298.5 | 298.5 |