Binding information for 4hgs_ligand_2_4.mol2(FDBF00800)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4hgs_ligand_2_4.mol2 | 4hgs | 0.637931 | -6.30 | OCc1ccccn1 | 8 |
Structure and binding mode of 4hgs_ligand_2_4.mol2(FDBF00800)
Important binding residues for 4hgs_ligand_2_4.mol2(FDBF00800)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4hgs | ILE49 | -0.40 | -0.09 | -0.49 | 0.02 | -0.48 |
| 4hgs | LEU57 | -0.79 | -0.12 | -0.91 | -0.12 | -1.03 |
| 4hgs | ALA70 | -0.70 | -0.23 | -0.93 | 0.15 | -0.79 |
| 4hgs | LEU116 | -0.48 | 0.31 | -0.17 | -0.34 | -0.51 |
| 4hgs | LEU118 | -1.31 | -1.71 | -3.02 | 0.35 | -2.68 |
| 4hgs | LEU119 | -0.59 | -1.54 | -2.13 | 0.55 | -1.58 |
| 4hgs | LEU169 | -0.84 | 0.78 | -0.06 | -0.61 | -0.67 |
| 4hgs | ILE184 | -0.71 | 0.14 | -0.57 | -0.25 | -0.82 |
| 4hgs | PRO333 | -0.32 | -0.50 | -0.82 | 0.47 | -0.35 |
