Binding information for 3duy_ligand_4_3045.mol2(FDBF00234)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3duy_ligand_4_3045.mol2 | 3duy | 1 | -6.54 | C(=O)(NCC)C(C)C | 8 |
Structure and binding mode of 3duy_ligand_4_3045.mol2(FDBF00234)
Important binding residues for 3duy_ligand_4_3045.mol2(FDBF00234)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3duy | GLY34 | -0.63 | -2.52 | -3.15 | 1.87 | -1.27 |
| 3duy | SER35 | -0.91 | 0.19 | -0.72 | 0.04 | -0.68 |
| 3duy | TYR71 | -1.72 | -2.37 | -4.09 | 1.34 | -2.75 |
| 3duy | THR72 | -1.07 | -0.46 | -1.53 | 0.87 | -0.66 |
| 3duy | ILE126 | -0.52 | -0.06 | -0.58 | 0.17 | -0.41 |
