Binding information for 4l7n_ligand_1_5.mol2(FDBF00661)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4l7n_ligand_1_5.mol2 | 4l7n | 1 | -7.57 | c1(nc2ccccc2c(=O)[nH]1)C | 12 |
Structure and binding mode of 4l7n_ligand_1_5.mol2(FDBF00661)
Important binding residues for 4l7n_ligand_1_5.mol2(FDBF00661)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4l7n | HIS384 | -1.78 | -0.75 | -2.53 | 0.69 | -1.83 |
| 4l7n | GLY385 | 0.35 | -6.76 | -6.41 | 3.42 | -2.99 |
| 4l7n | THR386 | -0.40 | 0.38 | -0.02 | -0.35 | -0.37 |
| 4l7n | TYR414 | -2.06 | 0.00 | -2.06 | 0.18 | -1.88 |
| 4l7n | PHE415 | -1.06 | -0.42 | -1.48 | 0.76 | -0.71 |
| 4l7n | ALA416 | -0.60 | 0.04 | -0.56 | -0.06 | -0.62 |
| 4l7n | LYS421 | -1.08 | -0.33 | -1.41 | 0.72 | -0.69 |
| 4l7n | SER422 | -0.67 | -5.08 | -5.75 | 4.43 | -1.32 |
| 4l7n | TYR425 | -3.64 | 0.18 | -3.46 | 0.98 | -2.49 |
