Binding information for 4qq5_ligand_2_35.mol2(FDBF00296)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4qq5_ligand_2_35.mol2 | 4qq5 | 1 | -6.59 | O(C)c1cccc(OC)c1 | 10 |
Structure and binding mode of 4qq5_ligand_2_35.mol2(FDBF00296)
Important binding residues for 4qq5_ligand_2_35.mol2(FDBF00296)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4qq5 | LYS508 | -1.06 | -2.14 | -3.2 | 2.11 | -1.09 |
| 4qq5 | MET529 | -0.96 | -1.05 | -2.01 | 1.20 | -0.81 |
| 4qq5 | ILE539 | -1.40 | -0.45 | -1.85 | 0.38 | -1.47 |
| 4qq5 | LEU555 | -1.13 | -0.18 | -1.31 | 0.04 | -1.27 |
| 4qq5 | ALA634 | -0.97 | -0.88 | -1.85 | 0.36 | -1.49 |
| 4qq5 | ASP635 | -1.18 | -1.55 | -2.73 | 2.14 | -0.59 |
| 4qq5 | PHE636 | -1.01 | 0.17 | -0.84 | 0.29 | -0.55 |
| 4qq5 | LEU638 | -0.61 | 0.19 | -0.42 | -0.12 | -0.54 |
