Binding information for 2o4p_ligand_3_46.mol2(FDBF07479)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2o4p_ligand_3_46.mol2 | 2o4p | 0.18705 | -6.60 | CC[C@@]1(C)OC(=CC(=O)C1)O | 11 |
Structure and binding mode of 2o4p_ligand_3_46.mol2(FDBF07479)
Important binding residues for 2o4p_ligand_3_46.mol2(FDBF07479)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2o4p | LEU23 | -0.30 | -14.18 | -14.48 | 14.16 | -0.33 |
| 2o4p | GLY27 | -0.27 | -2.27 | -2.54 | 0.92 | -1.62 |
| 2o4p | GLY49 | -0.46 | -4.62 | -5.08 | 3.38 | -1.70 |
| 2o4p | ILE50 | -1.15 | -1.84 | -2.99 | 0.36 | -2.63 |
| 2o4p | ILE84 | -0.56 | -0.74 | -1.3 | 0.62 | -0.68 |
| 2o4p | GLY27 | -0.81 | -0.94 | -1.75 | 0.94 | -0.80 |
| 2o4p | ALA28 | -0.88 | -0.69 | -1.57 | 0.88 | -0.70 |
| 2o4p | GLY49 | -1.07 | -5.20 | -6.27 | 3.28 | -3.00 |
| 2o4p | ILE50 | -1.37 | -4.52 | -5.89 | 3.46 | -2.43 |
| 2o4p | ILE84 | -0.37 | -0.82 | -1.19 | 0.75 | -0.43 |
