Binding information for 4l7l_ligand_1_6.mol2(FDBF00661)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4l7l_ligand_1_6.mol2 | 4l7l | 1 | -7.59 | c1(nc2ccccc2c(=O)[nH]1)C | 12 |
Structure and binding mode of 4l7l_ligand_1_6.mol2(FDBF00661)
Important binding residues for 4l7l_ligand_1_6.mol2(FDBF00661)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4l7l | TRP383 | -0.35 | 0.11 | -0.24 | -0.11 | -0.35 |
| 4l7l | HIS384 | -1.53 | -0.98 | -2.51 | 0.66 | -1.86 |
| 4l7l | GLY385 | 0.69 | -6.90 | -6.21 | 3.22 | -2.99 |
| 4l7l | TYR414 | -2.04 | 0.07 | -1.97 | 0.13 | -1.84 |
| 4l7l | PHE415 | -1.11 | -0.41 | -1.52 | 0.78 | -0.74 |
| 4l7l | ALA416 | -0.62 | 0.02 | -0.6 | -0.06 | -0.66 |
| 4l7l | LYS421 | -1.12 | -0.49 | -1.61 | 0.87 | -0.74 |
| 4l7l | SER422 | 0.03 | -5.96 | -5.93 | 4.98 | -0.95 |
| 4l7l | TYR425 | -3.50 | -0.11 | -3.61 | 1.12 | -2.49 |
