Binding information for 4qq5_ligand_3_119.mol2(FDBF01732)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4qq5_ligand_3_119.mol2 | 4qq5 | 0.869565 | -6.97 | N(C(=O)CC)c1ccc(C)cc1 | 12 |
Structure and binding mode of 4qq5_ligand_3_119.mol2(FDBF01732)
Important binding residues for 4qq5_ligand_3_119.mol2(FDBF01732)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4qq5 | LEU478 | -1.12 | 0.42 | -0.7 | 0.39 | -0.31 |
| 4qq5 | GLY479 | -1.14 | -1.46 | -2.6 | 1.03 | -1.57 |
| 4qq5 | GLU480 | -0.46 | -0.23 | -0.69 | -0.32 | -1.02 |
| 4qq5 | GLY481 | -0.66 | -0.70 | -1.36 | 0.90 | -0.46 |
| 4qq5 | PHE483 | -1.56 | -0.20 | -1.76 | 0.61 | -1.15 |
| 4qq5 | VAL486 | -0.57 | 0.17 | -0.4 | -0.14 | -0.54 |
| 4qq5 | PHE636 | -0.92 | 0.11 | -0.81 | 0.25 | -0.55 |
