Binding information for 2gde_ligand_2_45.mol2(FDBF05619)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2gde_ligand_2_45.mol2 | 2gde | 0.565217 | -5.15 | N(C=O)CCCl | 6 |
Structure and binding mode of 2gde_ligand_2_45.mol2(FDBF05619)
Important binding residues for 2gde_ligand_2_45.mol2(FDBF05619)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2gde | TRP215 | -1.10 | 0.69 | -0.41 | -0.28 | -0.69 |
| 2gde | GLY216 | -0.48 | -3.00 | -3.48 | 2.03 | -1.45 |
| 2gde | GLU217 | -0.61 | -6.09 | -6.7 | 5.71 | -1.00 |
