Binding information for 2g94_ligand_6_13779.mol2(FDBF02786)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2g94_ligand_6_13779.mol2 | 2g94 | 1 | -6.65 | C[C@H](O)[C@H](C)NC(=O)CC | 10 |
Structure and binding mode of 2g94_ligand_6_13779.mol2(FDBF02786)
Important binding residues for 2g94_ligand_6_13779.mol2(FDBF02786)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2g94 | GLY34 | -0.52 | -0.05 | -0.57 | -0.66 | -1.23 |
| 2g94 | TYR71 | -1.62 | -0.79 | -2.41 | 0.86 | -1.55 |
| 2g94 | THR72 | -1.40 | -1.26 | -2.66 | 1.29 | -1.37 |
| 2g94 | GLN73 | -0.66 | -0.72 | -1.38 | 0.67 | -0.70 |
| 2g94 | ILE118 | -0.27 | -0.01 | -0.28 | -0.06 | -0.34 |
| 2g94 | GLY230 | -1.26 | -2.10 | -3.36 | 1.03 | -2.32 |
| 2g94 | THR231 | -1.45 | 0.48 | -0.97 | 0.24 | -0.73 |
