Binding information for 2g94_ligand_5_6786.mol2(FDBF02782)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2g94_ligand_5_6786.mol2 | 2g94 | 1 | -6.48 | C[C@H](O)[C@H](C)NC(=O)C | 9 |
Structure and binding mode of 2g94_ligand_5_6786.mol2(FDBF02782)
Important binding residues for 2g94_ligand_5_6786.mol2(FDBF02782)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2g94 | GLY34 | -0.52 | -0.04 | -0.56 | -0.67 | -1.23 |
| 2g94 | TYR71 | -1.58 | -0.77 | -2.35 | 0.83 | -1.51 |
| 2g94 | THR72 | -1.16 | -1.35 | -2.51 | 1.25 | -1.25 |
| 2g94 | GLN73 | -1.02 | -0.81 | -1.83 | 0.59 | -1.25 |
| 2g94 | ILE118 | -0.27 | -0.01 | -0.28 | -0.06 | -0.34 |
| 2g94 | GLY230 | -1.23 | -2.16 | -3.39 | 1.09 | -2.31 |
| 2g94 | THR231 | -1.34 | 0.49 | -0.85 | 0.19 | -0.66 |
