Binding information for 2o4n_ligand_3_46.mol2(FDBF07479)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2o4n_ligand_3_46.mol2 | 2o4n | 0.18705 | -6.65 | CC[C@@]1(C)OC(=CC(=O)C1)O | 11 |
Structure and binding mode of 2o4n_ligand_3_46.mol2(FDBF07479)
Important binding residues for 2o4n_ligand_3_46.mol2(FDBF07479)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2o4n | GLY27 | -0.31 | -2.51 | -2.82 | 1.00 | -1.82 |
| 2o4n | ALA28 | -0.35 | -1.32 | -1.67 | 1.26 | -0.42 |
| 2o4n | GLY49 | -0.44 | -4.56 | -5 | 3.23 | -1.77 |
| 2o4n | ILE50 | -1.19 | -1.75 | -2.94 | 0.30 | -2.63 |
| 2o4n | VAL84 | -0.23 | -0.71 | -0.94 | 0.58 | -0.36 |
| 2o4n | GLY27 | -0.71 | -1.07 | -1.78 | 1.07 | -0.72 |
| 2o4n | ALA28 | -0.73 | -0.62 | -1.35 | 0.88 | -0.47 |
| 2o4n | GLY49 | -1.07 | -5.39 | -6.46 | 3.18 | -3.27 |
| 2o4n | ILE50 | -1.51 | -4.73 | -6.24 | 3.57 | -2.68 |
| 2o4n | VAL84 | -0.25 | -0.74 | -0.99 | 0.64 | -0.35 |
