Binding information for 4xx9_ligand_3_16.mol2(FDBF00362)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4xx9_ligand_3_16.mol2 | 4xx9 | 0.745098 | -6.79 | c1([nH+]c2c([nH]1)cccc2)SCC | 12 |
Structure and binding mode of 4xx9_ligand_3_16.mol2(FDBF00362)
Important binding residues for 4xx9_ligand_3_16.mol2(FDBF00362)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4xx9 | VAL127 | -0.65 | -0.19 | -0.84 | 0.24 | -0.60 |
| 4xx9 | ARG131 | -2.63 | -5.65 | -8.28 | 6.18 | -2.10 |
| 4xx9 | THR148 | -0.90 | 0.20 | -0.7 | -0.03 | -0.73 |
| 4xx9 | PHE149 | -0.51 | 0.02 | -0.49 | 0.16 | -0.32 |
| 4xx9 | LEU155 | -2.10 | -0.14 | -2.24 | -0.18 | -2.42 |
| 4xx9 | TYR156 | -0.56 | -0.07 | -0.63 | 0.20 | -0.43 |
