Binding information for 3duy_ligand_5_4731.mol2(FDBF02783)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3duy_ligand_5_4731.mol2 | 3duy | 1 | -6.30 | C(NC(=O)CC)[C@H](C)O | 9 |
Structure and binding mode of 3duy_ligand_5_4731.mol2(FDBF02783)
Important binding residues for 3duy_ligand_5_4731.mol2(FDBF02783)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3duy | GLY34 | -0.40 | 0.03 | -0.37 | -0.44 | -0.81 |
| 3duy | TYR71 | -1.38 | -0.84 | -2.22 | 0.76 | -1.46 |
| 3duy | THR72 | -1.51 | -1.47 | -2.98 | 1.28 | -1.70 |
| 3duy | GLN73 | -1.30 | -1.26 | -2.56 | 1.24 | -1.33 |
| 3duy | GLY230 | -1.04 | -2.10 | -3.14 | 0.98 | -2.17 |
| 3duy | THR231 | -1.56 | 0.63 | -0.93 | 0.25 | -0.67 |
