Binding information for 4hgs_ligand_1_1.mol2(FDBF00363)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4hgs_ligand_1_1.mol2 | 4hgs | 0.574468 | -6.51 | c1cc(ncc1)C | 7 |
Structure and binding mode of 4hgs_ligand_1_1.mol2(FDBF00363)
Important binding residues for 4hgs_ligand_1_1.mol2(FDBF00363)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4hgs | LEU57 | -0.71 | -0.07 | -0.78 | -0.10 | -0.88 |
| 4hgs | ALA70 | -0.68 | -0.12 | -0.8 | 0.06 | -0.74 |
| 4hgs | LEU116 | -0.48 | 0.22 | -0.26 | -0.25 | -0.51 |
| 4hgs | LEU118 | -1.14 | -1.53 | -2.67 | 0.30 | -2.37 |
| 4hgs | LEU119 | -1.00 | -2.02 | -3.02 | 0.87 | -2.15 |
| 4hgs | LEU169 | -0.81 | -0.17 | -0.98 | 0.27 | -0.71 |
| 4hgs | ILE184 | -0.70 | 0.11 | -0.59 | -0.22 | -0.82 |
