Binding information for 3duy_ligand_3_697.mol2(FDBF00044)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3duy_ligand_3_697.mol2 | 3duy | 1 | -5.88 | C(=O)NC[C@H](C)O | 7 |
Structure and binding mode of 3duy_ligand_3_697.mol2(FDBF00044)
Important binding residues for 3duy_ligand_3_697.mol2(FDBF00044)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3duy | GLY34 | -0.40 | 0.03 | -0.37 | -0.43 | -0.80 |
| 3duy | TYR71 | -1.30 | -0.74 | -2.04 | 0.65 | -1.40 |
| 3duy | THR72 | -0.98 | -1.42 | -2.4 | 1.05 | -1.35 |
| 3duy | GLN73 | -0.72 | -1.23 | -1.95 | 0.80 | -1.15 |
| 3duy | GLY230 | -0.90 | -2.14 | -3.04 | 1.02 | -2.03 |
| 3duy | THR231 | -1.04 | 0.59 | -0.45 | 0.06 | -0.39 |
