Binding information for 3bgl_ligand_3_100.mol2(FDBF00682)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3bgl_ligand_3_100.mol2 | 3bgl | 1 | -5.98 | [C@@H](O)(C)CCO | 6 |
Structure and binding mode of 3bgl_ligand_3_100.mol2(FDBF00682)
Important binding residues for 3bgl_ligand_3_100.mol2(FDBF00682)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3bgl | ARG590 | -0.14 | -6.87 | -7.01 | 3.93 | -3.08 |
| 3bgl | MET657 | -0.58 | 0.22 | -0.36 | -0.07 | -0.43 |
| 3bgl | ASP690 | -0.06 | -6.08 | -6.14 | 5.49 | -0.65 |
| 3bgl | LYS691 | 0.29 | -5.32 | -5.03 | 0.69 | -4.35 |
| 3bgl | HIS752 | -0.82 | 0.23 | -0.59 | 0.28 | -0.31 |
| 3bgl | ASN755 | -0.53 | -1.39 | -1.92 | -0.54 | -2.46 |
| 3bgl | LEU853 | -0.75 | 0.03 | -0.72 | -0.11 | -0.83 |
