Binding information for 1gnj_ligand_3_251.mol2(FDBF00019)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1gnj_ligand_3_251.mol2 | 1gnj | 1 | -6.59 | C/C=C\CCC | 6 |
Structure and binding mode of 1gnj_ligand_3_251.mol2(FDBF00019)
Important binding residues for 1gnj_ligand_3_251.mol2(FDBF00019)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1gnj | TYR138 | -0.75 | 0.05 | -0.7 | 0.02 | -0.67 |
| 1gnj | LEU139 | -1.05 | 0.03 | -1.02 | 0.01 | -1.02 |
| 1gnj | ILE142 | -1.01 | -0.01 | -1.02 | -0.21 | -1.23 |
| 1gnj | LEU154 | -0.89 | 0.12 | -0.77 | 0.16 | -0.61 |
| 1gnj | PHE157 | -0.52 | -0.06 | -0.58 | 0.14 | -0.45 |
| 1gnj | ALA158 | -1.04 | -0.14 | -1.18 | 0.09 | -1.09 |
| 1gnj | TYR161 | -1.22 | -0.08 | -1.3 | 0.45 | -0.85 |
