Binding information for 3i9g_ligand_2_58.mol2(FDBF05813)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3i9g_ligand_2_58.mol2 | 3i9g | 0.666667 | -5.76 | C(=C\C)/CO | 5 |
Structure and binding mode of 3i9g_ligand_2_58.mol2(FDBF05813)
Important binding residues for 3i9g_ligand_2_58.mol2(FDBF05813)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3i9g | TYR98 | -0.49 | -1.02 | -1.51 | 0.47 | -1.04 |
| 3i9g | GLY99 | 0.59 | -2.41 | -1.82 | 0.77 | -1.05 |
| 3i9g | SER100 | 0.26 | -3.97 | -3.71 | 2.56 | -1.15 |
| 3i9g | TRP100C | -0.85 | 0.44 | -0.41 | -0.17 | -0.58 |
