Binding information for 4hgt_ligand_2_5.mol2(FDBF00365)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4hgt_ligand_2_5.mol2 | 4hgt | 0.882353 | -6.44 | O(C)c1ccc(C)nc1 | 9 |
Structure and binding mode of 4hgt_ligand_2_5.mol2(FDBF00365)
Important binding residues for 4hgt_ligand_2_5.mol2(FDBF00365)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4hgt | ILE15 | -0.60 | -0.03 | -0.63 | -0.02 | -0.66 |
| 4hgt | ILE23 | -0.44 | -0.07 | -0.51 | -0.01 | -0.51 |
| 4hgt | ALA36 | -0.95 | -0.20 | -1.15 | 0.11 | -1.03 |
| 4hgt | PRO66 | -0.54 | 0.33 | -0.21 | -0.14 | -0.35 |
| 4hgt | MET82 | -1.08 | 0.16 | -0.92 | -0.00 | -0.92 |
| 4hgt | LEU84 | -1.19 | -1.42 | -2.61 | 0.46 | -2.15 |
| 4hgt | LEU85 | -1.81 | -1.39 | -3.2 | 0.86 | -2.34 |
| 4hgt | LEU135 | -0.99 | -0.06 | -1.05 | -0.03 | -1.08 |
| 4hgt | ILE148 | -0.81 | -0.05 | -0.86 | -0.09 | -0.96 |
