Binding information for 2gde_ligand_3_186.mol2(FDBF00646)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2gde_ligand_3_186.mol2 | 2gde | 0.555556 | -5.30 | N(C(=O)C)CCCl | 7 |
Structure and binding mode of 2gde_ligand_3_186.mol2(FDBF00646)
Important binding residues for 2gde_ligand_3_186.mol2(FDBF00646)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2gde | TRP215 | -1.11 | 0.67 | -0.44 | -0.22 | -0.66 |
| 2gde | GLY216 | -0.61 | -2.88 | -3.49 | 1.76 | -1.73 |
| 2gde | GLU217 | -0.82 | -6.45 | -7.27 | 4.97 | -2.30 |
