Binding information for 2g94_ligand_4_1707.mol2(FDBF00336)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2g94_ligand_4_1707.mol2 | 2g94 | 1 | -5.89 | C(O)CNC(=O)CC | 8 |
Structure and binding mode of 2g94_ligand_4_1707.mol2(FDBF00336)
Important binding residues for 2g94_ligand_4_1707.mol2(FDBF00336)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2g94 | GLY34 | -0.36 | 0.47 | 0.11 | -0.93 | -0.83 |
| 2g94 | TYR71 | -1.11 | -0.86 | -1.97 | 0.68 | -1.30 |
| 2g94 | THR72 | -1.08 | -1.52 | -2.6 | 1.25 | -1.35 |
| 2g94 | GLN73 | -0.59 | -0.83 | -1.42 | 0.72 | -0.70 |
| 2g94 | GLY230 | -0.96 | -2.29 | -3.25 | 1.16 | -2.09 |
| 2g94 | THR231 | -1.23 | -0.46 | -1.69 | 0.89 | -0.80 |
