Binding information for 4qt1_ligand_2_2.mol2(FDBF02045)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4qt1_ligand_2_2.mol2 | 4qt1 | 0.716667 | -6.83 | S(=O)(=O)(N1CCCCC1)CC(C)C | 13 |
Structure and binding mode of 4qt1_ligand_2_2.mol2(FDBF02045)
Important binding residues for 4qt1_ligand_2_2.mol2(FDBF02045)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4qt1 | LEU828 | -1.01 | -1.66 | -2.67 | 1.69 | -0.98 |
| 4qt1 | GLY829 | -1.26 | 0.45 | -0.81 | -0.02 | -0.83 |
| 4qt1 | GLY831 | -0.77 | 0.13 | -0.64 | -0.01 | -0.65 |
| 4qt1 | SER835 | -0.38 | -0.22 | -0.6 | 0.07 | -0.53 |
| 4qt1 | VAL836 | -0.96 | -0.43 | -1.39 | -0.16 | -1.55 |
| 4qt1 | LEU956 | -0.88 | -0.08 | -0.96 | 0.03 | -0.93 |
| 4qt1 | ALA966 | -0.52 | -0.54 | -1.06 | 0.25 | -0.81 |
