Binding information for 2g94_ligand_3_781.mol2(FDBF00031)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2g94_ligand_3_781.mol2 | 2g94 | 1 | -6.20 | CNC(=O)C(C)C | 7 |
Structure and binding mode of 2g94_ligand_3_781.mol2(FDBF00031)
Important binding residues for 2g94_ligand_3_781.mol2(FDBF00031)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2g94 | GLY34 | -0.75 | -2.25 | -3 | 1.85 | -1.15 |
| 2g94 | SER35 | -0.60 | 0.19 | -0.41 | -0.09 | -0.50 |
| 2g94 | TYR71 | -1.45 | -2.78 | -4.23 | 1.31 | -2.92 |
| 2g94 | THR72 | -0.60 | -1.29 | -1.89 | 1.35 | -0.54 |
