Binding information for 3bgl_ligand_4_175.mol2(FDBF00156)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3bgl_ligand_4_175.mol2 | 3bgl | 1 | -5.98 | [C@@H](O)(CC)CCO | 7 |
Structure and binding mode of 3bgl_ligand_4_175.mol2(FDBF00156)
Important binding residues for 3bgl_ligand_4_175.mol2(FDBF00156)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3bgl | ARG590 | -0.18 | -6.87 | -7.05 | 4.00 | -3.05 |
| 3bgl | MET657 | -0.63 | 0.25 | -0.38 | -0.05 | -0.43 |
| 3bgl | ASP690 | -0.08 | -6.10 | -6.18 | 5.51 | -0.67 |
| 3bgl | LYS691 | 0.28 | -5.41 | -5.13 | 0.64 | -4.49 |
| 3bgl | ASN755 | -0.56 | -1.50 | -2.06 | -0.59 | -2.65 |
| 3bgl | LEU853 | -0.86 | 0.02 | -0.84 | -0.12 | -0.96 |
