Binding information for 3duy_ligand_3_796.mol2(FDBF00031)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3duy_ligand_3_796.mol2 | 3duy | 1 | -6.22 | C(=O)(NC)C(C)C | 7 |
Structure and binding mode of 3duy_ligand_3_796.mol2(FDBF00031)
Important binding residues for 3duy_ligand_3_796.mol2(FDBF00031)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3duy | GLY34 | -0.45 | -2.62 | -3.07 | 1.81 | -1.27 |
| 3duy | SER35 | -0.67 | 0.20 | -0.47 | -0.07 | -0.55 |
| 3duy | TYR71 | -1.62 | -2.35 | -3.97 | 1.28 | -2.69 |
| 3duy | THR72 | -1.06 | -0.45 | -1.51 | 0.85 | -0.65 |
