Binding information for 2g94_ligand_3_652.mol2(FDBF01785)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2g94_ligand_3_652.mol2 | 2g94 | 1 | -6.27 | C(CO)CC(C)C | 7 |
Structure and binding mode of 2g94_ligand_3_652.mol2(FDBF01785)
Important binding residues for 2g94_ligand_3_652.mol2(FDBF01785)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2g94 | GLY34 | -0.38 | 0.19 | -0.19 | -0.77 | -0.96 |
| 2g94 | TYR71 | -1.70 | 0.30 | -1.4 | 0.50 | -0.90 |
| 2g94 | PHE108 | -0.94 | 0.02 | -0.92 | 0.35 | -0.57 |
| 2g94 | ILE118 | -0.41 | 0.06 | -0.35 | -0.15 | -0.50 |
| 2g94 | GLY230 | -1.12 | -0.07 | -1.19 | -0.33 | -1.52 |
| 2g94 | THR231 | -0.48 | -0.39 | -0.87 | 0.53 | -0.35 |
