Binding information for 4xx9_ligand_2_12.mol2(FDBF00362)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4xx9_ligand_2_12.mol2 | 4xx9 | 0.844444 | -6.65 | c1([nH+]c2c([nH]1)cccc2)SC | 11 |
Structure and binding mode of 4xx9_ligand_2_12.mol2(FDBF00362)
Important binding residues for 4xx9_ligand_2_12.mol2(FDBF00362)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4xx9 | VAL127 | -0.64 | -0.21 | -0.85 | 0.26 | -0.59 |
| 4xx9 | ARG131 | -2.61 | -5.33 | -7.94 | 5.86 | -2.08 |
| 4xx9 | THR148 | -0.89 | 0.20 | -0.69 | -0.02 | -0.72 |
| 4xx9 | PHE149 | -0.50 | 0.02 | -0.48 | 0.15 | -0.33 |
| 4xx9 | GLN150 | -1.00 | -0.02 | -1.02 | 0.69 | -0.34 |
| 4xx9 | LEU155 | -1.88 | -0.13 | -2.01 | -0.18 | -2.19 |
| 4xx9 | TYR156 | -0.55 | -0.08 | -0.63 | 0.21 | -0.43 |
