Binding information for 4qfl_ligand_2_5.mol2(FDBF00206)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4qfl_ligand_2_5.mol2 | 4qfl | 0.785714 | -7.39 | C(CC(=O)O)c1ccccc1 | 11 |
Structure and binding mode of 4qfl_ligand_2_5.mol2(FDBF00206)
Important binding residues for 4qfl_ligand_2_5.mol2(FDBF00206)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4qfl | THR49 | -1.16 | -3.89 | -5.05 | 2.47 | -2.58 |
| 4qfl | GLY50 | 0.12 | -7.66 | -7.54 | 5.10 | -2.44 |
| 4qfl | ARG383 | -0.79 | -51.37 | -52.16 | 42.31 | -9.84 |
| 4qfl | TYR385 | 0.64 | -11.78 | -11.14 | 9.17 | -1.96 |
| 4qfl | TRP414 | -1.02 | 15.17 | 14.15 | -14.53 | -0.39 |
| 4qfl | ILE418 | -1.23 | -0.65 | -1.88 | 0.55 | -1.34 |
| 4qfl | LEU431 | -0.87 | -18.74 | -19.61 | 18.31 | -1.30 |
| 4qfl | TRP433 | -1.32 | -0.66 | -1.98 | 1.06 | -0.92 |
