Binding information for 3duy_ligand_5_7071.mol2(FDBF02782)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3duy_ligand_5_7071.mol2 | 3duy | 1 | -6.54 | [C@@H](NC(=O)C)([C@H](C)O)C | 9 |
Structure and binding mode of 3duy_ligand_5_7071.mol2(FDBF02782)
Important binding residues for 3duy_ligand_5_7071.mol2(FDBF02782)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3duy | GLY34 | -0.42 | 0.01 | -0.41 | -0.47 | -0.88 |
| 3duy | TYR71 | -1.58 | -0.74 | -2.32 | 0.81 | -1.51 |
| 3duy | THR72 | -1.19 | -1.44 | -2.63 | 1.17 | -1.46 |
| 3duy | GLN73 | -1.05 | -1.24 | -2.29 | 0.94 | -1.36 |
| 3duy | ILE118 | -0.29 | -0.01 | -0.3 | -0.06 | -0.36 |
| 3duy | GLY230 | -1.25 | -1.93 | -3.18 | 0.97 | -2.22 |
| 3duy | THR231 | -1.47 | 0.61 | -0.86 | 0.26 | -0.60 |
