Binding information for 3duy_ligand_4_2850.mol2(FDBF02378)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3duy_ligand_4_2850.mol2 | 3duy | 1 | -6.29 | [C@@H](NC=O)([C@H](C)O)C | 8 |
Structure and binding mode of 3duy_ligand_4_2850.mol2(FDBF02378)
Important binding residues for 3duy_ligand_4_2850.mol2(FDBF02378)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3duy | GLY34 | -0.41 | 0.01 | -0.4 | -0.47 | -0.88 |
| 3duy | TYR71 | -1.54 | -0.70 | -2.24 | 0.75 | -1.49 |
| 3duy | THR72 | -0.99 | -1.42 | -2.41 | 1.06 | -1.36 |
| 3duy | GLN73 | -0.76 | -1.22 | -1.98 | 0.83 | -1.15 |
| 3duy | ILE118 | -0.29 | -0.00 | -0.29 | -0.06 | -0.36 |
| 3duy | GLY230 | -1.13 | -2.04 | -3.17 | 1.02 | -2.15 |
| 3duy | THR231 | -1.09 | 0.60 | -0.49 | 0.10 | -0.39 |
