Binding information for 4i7k_ligand.mol2(FDBF00023)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4i7k_ligand.mol2 | 4i7k | 1 | -7.31 | Cc1ccccc1 | 8 |
Structure and binding mode of 4i7k_ligand.mol2(FDBF00023)
Important binding residues for 4i7k_ligand.mol2(FDBF00023)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4i7k | ILE78 | -0.80 | 0.05 | -0.75 | -0.03 | -0.77 |
| 4i7k | LEU84 | -1.41 | -0.38 | -1.79 | 0.26 | -1.53 |
| 4i7k | VAL87 | -0.76 | 0.21 | -0.55 | -0.25 | -0.81 |
| 4i7k | TYR88 | -0.81 | -0.08 | -0.89 | 0.15 | -0.75 |
| 4i7k | ALA99 | -1.05 | -0.72 | -1.77 | 0.40 | -1.38 |
| 4i7k | LEU118 | -0.85 | -0.13 | -0.98 | 0.34 | -0.64 |
