Binding information for 3bel_ligand_3_81.mol2(FDBF04544)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3bel_ligand_3_81.mol2 | 3bel | 0.5 | -5.13 | O([NH2+]C)CC | 5 |
Structure and binding mode of 3bel_ligand_3_81.mol2(FDBF04544)
Important binding residues for 3bel_ligand_3_81.mol2(FDBF04544)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3bel | LEU718 | -0.87 | -0.29 | -1.16 | 0.28 | -0.88 |
| 3bel | VAL726 | -0.39 | 0.04 | -0.35 | -0.13 | -0.47 |
| 3bel | GLY796 | -0.35 | -0.07 | -0.42 | -0.02 | -0.44 |
| 3bel | CYS797 | -0.72 | -0.13 | -0.85 | 0.34 | -0.52 |
| 3bel | LEU844 | -0.43 | -0.04 | -0.47 | -0.04 | -0.51 |
