Binding information for 2f3e_ligand_3_164.mol2(FDBF00031)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2f3e_ligand_3_164.mol2 | 2f3e | 1 | -6.23 | CC(C)C(=O)NC | 7 |
Structure and binding mode of 2f3e_ligand_3_164.mol2(FDBF00031)
Important binding residues for 2f3e_ligand_3_164.mol2(FDBF00031)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2f3e | GLY34 | -0.59 | -2.48 | -3.07 | 1.77 | -1.31 |
| 2f3e | SER35 | -0.69 | 0.17 | -0.52 | -0.06 | -0.59 |
| 2f3e | TYR71 | -1.67 | -2.42 | -4.09 | 1.32 | -2.77 |
| 2f3e | THR72 | -0.99 | -0.85 | -1.84 | 1.39 | -0.45 |
| 2f3e | GLY230 | -0.14 | 0.24 | 0.1 | -0.44 | -0.34 |
| 2f3e | THR231 | -0.41 | 0.19 | -0.22 | -0.25 | -0.47 |
