Binding information for 4l7o_ligand_1_5.mol2(FDBF00661)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4l7o_ligand_1_5.mol2 | 4l7o | 1 | -7.66 | c1(nc2ccccc2c(=O)[nH]1)C | 12 |
Structure and binding mode of 4l7o_ligand_1_5.mol2(FDBF00661)
Important binding residues for 4l7o_ligand_1_5.mol2(FDBF00661)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4l7o | HIS384 | -1.83 | -0.82 | -2.65 | 0.83 | -1.82 |
| 4l7o | GLY385 | 0.64 | -6.69 | -6.05 | 3.21 | -2.84 |
| 4l7o | TYR414 | -2.08 | -0.07 | -2.15 | 0.25 | -1.90 |
| 4l7o | PHE415 | -1.00 | -0.47 | -1.47 | 0.79 | -0.68 |
| 4l7o | ALA416 | -0.56 | 0.06 | -0.5 | -0.07 | -0.57 |
| 4l7o | SER422 | -0.58 | -5.28 | -5.86 | 4.56 | -1.29 |
| 4l7o | TYR425 | -3.67 | 0.25 | -3.42 | 1.03 | -2.39 |
