Binding information for 4qfo_ligand_2_20.mol2(FDBF01019)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4qfo_ligand_2_20.mol2 | 4qfo | 0.9375 | -6.72 | C(C(=O)O)CC(C)C | 8 |
Structure and binding mode of 4qfo_ligand_2_20.mol2(FDBF01019)
Important binding residues for 4qfo_ligand_2_20.mol2(FDBF01019)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4qfo | THR49 | -0.95 | -3.79 | -4.74 | 2.42 | -2.33 |
| 4qfo | GLY50 | 0.45 | -8.06 | -7.61 | 5.24 | -2.38 |
| 4qfo | ARG383 | -0.59 | -53.35 | -53.94 | 42.84 | -11.10 |
| 4qfo | TRP414 | -0.97 | -17.36 | -18.33 | 17.39 | -0.95 |
| 4qfo | ILE418 | -0.29 | -0.71 | -1 | 0.62 | -0.38 |
| 4qfo | LEU431 | -0.64 | -18.67 | -19.31 | 18.19 | -1.12 |
| 4qfo | TRP433 | -0.68 | -0.53 | -1.21 | 0.90 | -0.32 |
