Binding information for 4l7u_ligand_1_5.mol2(FDBF00661)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4l7u_ligand_1_5.mol2 | 4l7u | 1 | -7.45 | Cc1nc2ccccc2c(=O)[nH]1 | 12 |
Structure and binding mode of 4l7u_ligand_1_5.mol2(FDBF00661)
Important binding residues for 4l7u_ligand_1_5.mol2(FDBF00661)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4l7u | HIS384 | -1.22 | -0.11 | -1.33 | 0.51 | -0.82 |
| 4l7u | GLY385 | -0.86 | -3.21 | -4.07 | 3.23 | -0.84 |
| 4l7u | THR386 | -0.31 | 0.04 | -0.27 | -0.13 | -0.39 |
| 4l7u | TYR414 | -2.24 | 0.02 | -2.22 | 0.33 | -1.88 |
| 4l7u | PHE415 | -1.01 | -0.53 | -1.54 | 0.81 | -0.74 |
| 4l7u | ALA416 | -0.40 | -0.10 | -0.5 | 0.00 | -0.50 |
| 4l7u | LYS421 | -1.56 | -0.66 | -2.22 | 1.37 | -0.85 |
| 4l7u | SER422 | 0.48 | -6.32 | -5.84 | 5.43 | -0.40 |
| 4l7u | TYR425 | -2.91 | 0.14 | -2.77 | 0.95 | -1.82 |
