Binding information for 4bbg_ligand_2_7.mol2(FDBF01018)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4bbg_ligand_2_7.mol2 | 4bbg | 1 | -6.61 | C(c1ccccc1)S | 8 |
Structure and binding mode of 4bbg_ligand_2_7.mol2(FDBF01018)
Important binding residues for 4bbg_ligand_2_7.mol2(FDBF01018)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4bbg | GLU116 | -1.96 | 0.13 | -1.83 | 0.96 | -0.86 |
| 4bbg | GLU118 | -0.50 | 0.03 | -0.47 | 0.00 | -0.47 |
| 4bbg | ARG119 | -0.49 | -0.29 | -0.78 | 0.45 | -0.33 |
| 4bbg | ILE136 | -0.64 | 0.29 | -0.35 | -0.16 | -0.51 |
| 4bbg | LEU214 | -1.68 | -0.40 | -2.08 | 0.22 | -1.86 |
| 4bbg | ALA218 | -0.24 | 0.08 | -0.16 | -0.16 | -0.33 |
| 4bbg | ARG221 | -0.17 | -0.26 | -0.43 | 0.12 | -0.31 |
