Binding information for 3duy_ligand_4_1364.mol2(FDBF00336)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3duy_ligand_4_1364.mol2 | 3duy | 1 | -5.94 | C(NC(=O)CC)CO | 8 |
Structure and binding mode of 3duy_ligand_4_1364.mol2(FDBF00336)
Important binding residues for 3duy_ligand_4_1364.mol2(FDBF00336)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3duy | GLY34 | -0.29 | 0.32 | 0.03 | -0.72 | -0.70 |
| 3duy | TYR71 | -1.14 | -0.90 | -2.04 | 0.72 | -1.32 |
| 3duy | THR72 | -1.20 | -1.52 | -2.72 | 1.16 | -1.57 |
| 3duy | GLN73 | -1.26 | -1.34 | -2.6 | 1.28 | -1.32 |
| 3duy | GLY230 | -0.99 | -2.15 | -3.14 | 1.08 | -2.06 |
| 3duy | THR231 | -1.39 | -0.36 | -1.75 | 0.97 | -0.78 |
