Table 1. Table representing the detailed molecular interactions of modeled complexes of QUN and EAA with GSTA1.
| Bound ligand | Predicted affinity (CSM lig server) (-log10 (KD|Ki)) | Interaction | Nature of interaction | Distance (Å) |
|---|---|---|---|---|
| QUN | 14.5 | [A]Tyr9:OH – QUN:N | Hydrogen bond | 3.17 |
| [A]Gln54:OE1 – QUN:N | Hydrogen bond | 3.24 | ||
| [A]Arg15:NH1 – QUN | Electrostatic (π-cation) | 3.88 | ||
| [A]Arg15:NH2 – QUN | Electrostatic (π-cation) | 3.44 | ||
| [A]Glu104:OE2 – QUN | Electrostatic (π-anion) | 3.94 | ||
| [B]Asp101:OD1 – QUN | Electrostatic (π-anion) | 4.77 | ||
| [B]Asp101:OD2 – QUN | Electrostatic (π-anion) | 4.21 | ||
| [B]Asp101:OD2 – QUN | Electrostatic (π-anion) | 4.42 | ||
| [A]Phe10 – QUN | Hydrophobic (π-alkyl) | 4.40 | ||
| [A]Arg15 – QUN | Hydrophobic (alkyl) | 4.92 | ||
| [A]Gln54 – QUN | Hydrophobic (alkyl) | 3.60 | ||
| [A]Leu107 – QUN | Hydrophobic (alkyl) | 3.95 | ||
| [A]Ala216 – QUN | Hydrophobic (alkyl) | 4.27 | ||
| EAA | 11.2 | [A]Gly14:N – EAA:O | Hydrogen bond | 3.78 |
| [A]Met208:N – EAA:O | Hydrogen bond | 4.02 | ||
| [A]Arg13:NH1 – EAA:O | Electrostatic (charge-charge) | 4.38 | ||
| [A]Phe10 – EAA | Hydrophobic (π-alkyl) | 4.30 | ||
| [A]Phe10 – EAA | Hydrophobic (π-alkyl) | 4.12 | ||
| [A]Leu107 – EAA | Hydrophobic (π-alkyl) | 4.84 | ||
| [A]Met208 – EAA | Hydrophobic (π-alkyl) | 5.16 | ||
| [A]Phe220 – EAA | Hydrophobic (π-alkyl) | 5.13 | ||
| [A]Ala12 – EAA | Hydrophobic (alkyl) | 4.02 | ||
| [A]Arg15 – EAA | Hydrophobic (alkyl) | 4.58 | ||
| [A]Met208 – EAA | Hydrophobic (alkyl) | 4.20 | ||
| [A]Ala216 – EAA | Hydrophobic (alkyl) | 3.85 |
Modeled molecular interactions of GSTA1 with QUN and EAA.