Binding information for 4hgt_ligand_2_4.mol2(FDBF00800)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4hgt_ligand_2_4.mol2 | 4hgt | 0.637931 | -6.19 | OCc1ccccn1 | 8 |
Structure and binding mode of 4hgt_ligand_2_4.mol2(FDBF00800)
Important binding residues for 4hgt_ligand_2_4.mol2(FDBF00800)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4hgt | ILE15 | -0.65 | -0.15 | -0.8 | 0.03 | -0.77 |
| 4hgt | ILE23 | -0.41 | 0.03 | -0.38 | -0.14 | -0.52 |
| 4hgt | ALA36 | -0.81 | -0.20 | -1.01 | 0.11 | -0.90 |
| 4hgt | MET82 | -0.45 | 0.18 | -0.27 | -0.19 | -0.46 |
| 4hgt | LEU84 | -1.17 | -1.29 | -2.46 | 0.28 | -2.18 |
| 4hgt | LEU85 | -1.37 | -1.34 | -2.71 | 0.83 | -1.88 |
| 4hgt | LEU135 | -0.95 | 0.09 | -0.86 | -0.20 | -1.05 |
| 4hgt | ILE148 | -0.43 | 0.16 | -0.27 | -0.24 | -0.52 |
