Binding information for 4bg1_ligand_frag_0.mol2(FDBF00209)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4bg1_ligand_frag_0.mol2 | 4bg1 | 1 | -6.20 | C1CCC[NH+]1C | 6 |
Structure and binding mode of 4bg1_ligand_frag_0.mol2(FDBF00209)
Important binding residues for 4bg1_ligand_frag_0.mol2(FDBF00209)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4bg1 | TYR177 | -1.79 | -1.91 | -3.7 | 1.91 | -1.78 |
| 4bg1 | TRP181 | -1.90 | -3.01 | -4.91 | 2.24 | -2.67 |
| 4bg1 | VAL183 | -0.44 | 0.89 | 0.45 | -0.89 | -0.44 |
| 4bg1 | TYR194 | -1.06 | -2.22 | -3.28 | 2.10 | -1.19 |
| 4bg1 | TYR366 | -0.48 | -16.36 | -16.84 | 16.45 | -0.39 |
