Binding information for 4ql1_ligand_2_10.mol2(FDBF03733)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ql1_ligand_2_10.mol2 | 4ql1 | 0.518519 | -7.73 | C(=O)Nc1cc(ccc1)c1ccccc1 | 15 |
Structure and binding mode of 4ql1_ligand_2_10.mol2(FDBF03733)
Important binding residues for 4ql1_ligand_2_10.mol2(FDBF03733)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4ql1 | SER91 | -0.42 | -2.61 | -3.03 | 1.55 | -1.48 |
| 4ql1 | PHE133 | -3.48 | 0.42 | -3.06 | 0.94 | -2.12 |
| 4ql1 | PHE149 | -0.65 | -0.25 | -0.9 | 0.56 | -0.35 |
| 4ql1 | PRO173 | -0.66 | 0.02 | -0.64 | 0.02 | -0.61 |
| 4ql1 | SER175 | -0.83 | -0.22 | -1.05 | 0.64 | -0.42 |
| 4ql1 | TYR191 | -1.76 | -0.75 | -2.51 | 2.00 | -0.51 |
| 4ql1 | TYR260 | -0.27 | -0.92 | -1.19 | 0.80 | -0.39 |
