Binding information for 4l70_ligand_1_5.mol2(FDBF00661)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4l70_ligand_1_5.mol2 | 4l70 | 1 | -7.64 | Cc1nc2ccccc2c(=O)[nH]1 | 12 |
Structure and binding mode of 4l70_ligand_1_5.mol2(FDBF00661)
Important binding residues for 4l70_ligand_1_5.mol2(FDBF00661)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4l70 | HIS384 | -1.51 | -0.96 | -2.47 | 0.65 | -1.82 |
| 4l70 | GLY385 | 0.69 | -6.72 | -6.03 | 3.11 | -2.92 |
| 4l70 | TYR414 | -2.16 | 0.10 | -2.06 | 0.16 | -1.90 |
| 4l70 | PHE415 | -1.05 | -0.45 | -1.5 | 0.82 | -0.68 |
| 4l70 | ALA416 | -0.61 | 0.03 | -0.58 | -0.06 | -0.64 |
| 4l70 | SER422 | -0.62 | -5.21 | -5.83 | 4.50 | -1.33 |
| 4l70 | TYR425 | -3.77 | 0.17 | -3.6 | 1.07 | -2.53 |
