Binding information for 4bg1_ligand_1_1.mol2(FDBF00209)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4bg1_ligand_1_1.mol2 | 4bg1 | 1 | -6.37 | C1CCC[N+]1(C)C | 7 |
Structure and binding mode of 4bg1_ligand_1_1.mol2(FDBF00209)
Important binding residues for 4bg1_ligand_1_1.mol2(FDBF00209)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4bg1 | TYR177 | -1.89 | -1.74 | -3.63 | 2.09 | -1.54 |
| 4bg1 | TRP181 | -1.99 | -2.88 | -4.87 | 2.58 | -2.30 |
| 4bg1 | VAL183 | -0.46 | 0.88 | 0.42 | -0.97 | -0.55 |
| 4bg1 | ALA193 | -0.23 | 1.88 | 1.65 | -1.97 | -0.32 |
| 4bg1 | TYR194 | -1.02 | -2.13 | -3.15 | 2.49 | -0.66 |
| 4bg1 | GLY364 | -0.05 | 20.17 | 20.12 | -20.51 | -0.39 |
