Binding information for 4l7r_ligand_1_5.mol2(FDBF00661)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4l7r_ligand_1_5.mol2 | 4l7r | 1 | -7.52 | c1(nc2ccccc2c(=O)[nH]1)C | 12 |
Structure and binding mode of 4l7r_ligand_1_5.mol2(FDBF00661)
Important binding residues for 4l7r_ligand_1_5.mol2(FDBF00661)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4l7r | HIS384 | -1.33 | -0.82 | -2.15 | 0.48 | -1.66 |
| 4l7r | GLY385 | 0.47 | -6.79 | -6.32 | 3.31 | -3.01 |
| 4l7r | THR386 | -0.40 | 0.37 | -0.03 | -0.29 | -0.32 |
| 4l7r | TYR414 | -2.15 | 0.14 | -2.01 | 0.09 | -1.92 |
| 4l7r | PHE415 | -1.04 | -0.44 | -1.48 | 0.79 | -0.68 |
| 4l7r | ALA416 | -0.59 | 0.03 | -0.56 | -0.07 | -0.62 |
| 4l7r | LYS421 | -1.25 | -0.71 | -1.96 | 1.18 | -0.78 |
| 4l7r | SER422 | -0.31 | -5.55 | -5.86 | 4.83 | -1.04 |
| 4l7r | TYR425 | -3.47 | -0.13 | -3.6 | 1.03 | -2.57 |
