Binding information for 4ocz_ligand.mol2(FDBF02500)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ocz_ligand.mol2 | 4ocz | 0.604167 | -9.61 | FC(F)(F)c1ccc(cc1)NC(=O)NC1CCN(CC1)C(=O)C(C)C | 26 |
Structure and binding mode of 4ocz_ligand.mol2(FDBF02500)
Important binding residues for 4ocz_ligand.mol2(FDBF02500)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4ocz | PHE267 | -1.52 | -0.60 | -2.12 | 0.75 | -1.37 |
| 4ocz | ASP335 | 0.51 | -16.40 | -15.89 | 15.51 | -0.38 |
| 4ocz | TRP336 | -3.38 | -0.46 | -3.84 | 0.71 | -3.13 |
| 4ocz | MET339 | -1.27 | 0.31 | -0.96 | -0.01 | -0.97 |
| 4ocz | THR360 | -1.35 | -0.26 | -1.61 | -0.03 | -1.65 |
| 4ocz | ILE363 | -0.49 | 0.12 | -0.37 | -0.06 | -0.43 |
| 4ocz | PHE381 | -0.95 | 0.45 | -0.5 | 0.11 | -0.38 |
| 4ocz | LEU428 | -0.53 | -1.44 | -1.97 | 1.56 | -0.41 |
| 4ocz | VAL498 | -0.85 | 0.66 | -0.19 | -0.89 | -1.08 |
| 4ocz | LEU499 | -1.34 | 0.21 | -1.13 | -0.22 | -1.35 |
