Binding information for 2wos_ligand.mol2(FDBF02583)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2wos_ligand.mol2 | 2wos | 0.794872 | -8.27 | c1c2ccc(S(O)(O)O)cc2ccc1Nc1ccccc1 | 22 |
Structure and binding mode of 2wos_ligand.mol2(FDBF02583)
Important binding residues for 2wos_ligand.mol2(FDBF02583)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2wos | ARG7 | -2.16 | -26.50 | -28.66 | 26.32 | -2.33 |
| 2wos | ILE9 | -0.42 | 0.20 | -0.22 | -0.14 | -0.36 |
| 2wos | ILE10 | -0.33 | -1.32 | -1.65 | 0.96 | -0.69 |
| 2wos | GLY11 | -1.79 | -2.52 | -4.31 | 1.88 | -2.43 |
| 2wos | MET12 | -2.25 | -0.91 | -3.16 | 0.86 | -2.30 |
| 2wos | MET15 | -1.35 | -1.14 | -2.49 | 0.87 | -1.61 |
| 2wos | LEU78 | -0.64 | 9.05 | 8.41 | -8.74 | -0.32 |
