Binding information for 3duy_ligand_3_710.mol2(FDBF00229)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3duy_ligand_3_710.mol2 | 3duy | 1 | -6.39 | C(=O)NCCC(C)C | 8 |
Structure and binding mode of 3duy_ligand_3_710.mol2(FDBF00229)
Important binding residues for 3duy_ligand_3_710.mol2(FDBF00229)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3duy | LEU30 | -0.49 | 0.78 | 0.29 | -0.66 | -0.37 |
| 3duy | TYR71 | -1.77 | -1.00 | -2.77 | 1.00 | -1.77 |
| 3duy | THR72 | -0.67 | -1.52 | -2.19 | 0.82 | -1.37 |
| 3duy | GLN73 | -0.97 | -1.34 | -2.31 | 1.53 | -0.78 |
| 3duy | PHE108 | -0.90 | -0.09 | -0.99 | 0.50 | -0.49 |
| 3duy | ILE118 | -0.46 | 0.08 | -0.38 | -0.12 | -0.50 |
| 3duy | GLY230 | -0.83 | -2.07 | -2.9 | 2.08 | -0.83 |
| 3duy | THR231 | -0.66 | 0.01 | -0.65 | 0.35 | -0.31 |
