Binding information for 4yas_ligand.mol2(FDBF05977)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4yas_ligand.mol2 | 4yas | 0.666667 | -6.10 | C(CO)(Cl)(Cl)Cl | 7 |
Structure and binding mode of 4yas_ligand.mol2(FDBF05977)
Important binding residues for 4yas_ligand.mol2(FDBF05977)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4yas | THR11 | -1.09 | -0.07 | -1.16 | -0.05 | -1.21 |
| 4yas | ILE12 | -0.81 | -0.42 | -1.23 | 0.64 | -0.59 |
| 4yas | LEU121 | -0.35 | -0.17 | -0.52 | 0.16 | -0.36 |
| 4yas | TRP128 | -0.85 | 0.41 | -0.44 | -0.12 | -0.56 |
| 4yas | LEU148 | -0.43 | 0.06 | -0.37 | -0.02 | -0.39 |
| 4yas | LEU157 | -0.89 | -0.03 | -0.92 | -0.08 | -1.00 |
| 4yas | ILE209 | -0.51 | -0.49 | -1 | 0.44 | -0.56 |
| 4yas | PHE210 | -0.91 | -0.04 | -0.95 | 0.15 | -0.81 |
| 4yas | HIS235 | 0.44 | -2.79 | -2.35 | 1.37 | -0.98 |
| 4yas | LYS236 | -0.18 | 0.42 | 0.24 | -0.69 | -0.45 |
