Binding information for 4bgk_ligand_3_3.mol2(FDBF02279)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4bgk_ligand_3_3.mol2 | 4bgk | 1 | -6.34 | [N+](C)(C)(C)CCC | 7 |
Structure and binding mode of 4bgk_ligand_3_3.mol2(FDBF02279)
Important binding residues for 4bgk_ligand_3_3.mol2(FDBF02279)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4bgk | TYR177 | -2.13 | -1.83 | -3.96 | 2.12 | -1.84 |
| 4bgk | TRP181 | -1.81 | -2.61 | -4.42 | 2.48 | -1.94 |
| 4bgk | VAL183 | -0.23 | 0.89 | 0.66 | -0.96 | -0.31 |
| 4bgk | LYS186 | -0.03 | 7.74 | 7.71 | -8.05 | -0.34 |
| 4bgk | ALA193 | -0.51 | 1.91 | 1.4 | -2.15 | -0.75 |
| 4bgk | TYR194 | -0.77 | -19.83 | -20.6 | 20.26 | -0.33 |
| 4bgk | GLY364 | -0.04 | 20.20 | 20.16 | -20.52 | -0.36 |
