Binding information for 2o4l_ligand_3_46.mol2(FDBF07479)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2o4l_ligand_3_46.mol2 | 2o4l | 0.18705 | -6.59 | C[C@@]1(OC(=CC(=O)C1)O)CC | 11 |
Structure and binding mode of 2o4l_ligand_3_46.mol2(FDBF07479)
Important binding residues for 2o4l_ligand_3_46.mol2(FDBF07479)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2o4l | GLY27 | -0.34 | -2.52 | -2.86 | 0.96 | -1.89 |
| 2o4l | GLY49 | -0.43 | -4.41 | -4.84 | 3.20 | -1.64 |
| 2o4l | VAL50 | -1.13 | -1.14 | -2.27 | -0.16 | -2.43 |
| 2o4l | ILE84 | -0.48 | -0.73 | -1.21 | 0.60 | -0.60 |
| 2o4l | GLY27 | -0.76 | -0.83 | -1.59 | 0.96 | -0.63 |
| 2o4l | ALA28 | -0.82 | -0.63 | -1.45 | 0.83 | -0.62 |
| 2o4l | GLY49 | -1.07 | -5.42 | -6.49 | 3.37 | -3.12 |
| 2o4l | VAL50 | -1.12 | -5.07 | -6.19 | 3.41 | -2.78 |
| 2o4l | ILE84 | -0.50 | -0.82 | -1.32 | 0.73 | -0.59 |
