Binding information for 3duy_ligand_6_12062.mol2(FDBF02786)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3duy_ligand_6_12062.mol2 | 3duy | 1 | -6.71 | [C@@H](NC(=O)CC)([C@H](C)O)C | 10 |
Structure and binding mode of 3duy_ligand_6_12062.mol2(FDBF02786)
Important binding residues for 3duy_ligand_6_12062.mol2(FDBF02786)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3duy | GLY34 | -0.42 | 0.01 | -0.41 | -0.47 | -0.88 |
| 3duy | TYR71 | -1.62 | -0.77 | -2.39 | 0.85 | -1.53 |
| 3duy | THR72 | -1.52 | -1.35 | -2.87 | 1.25 | -1.62 |
| 3duy | GLN73 | -1.34 | -1.24 | -2.58 | 1.26 | -1.31 |
| 3duy | ILE118 | -0.29 | -0.01 | -0.3 | -0.05 | -0.36 |
| 3duy | GLY230 | -1.27 | -1.88 | -3.15 | 0.92 | -2.23 |
| 3duy | THR231 | -1.61 | 0.64 | -0.97 | 0.31 | -0.67 |
