Binding information for 4bjx_ligand_1_1.mol2(FDBF07625)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4bjx_ligand_1_1.mol2 | 4bjx | 0.512821 | -6.05 | Nc1ccc(Cl)cc1 | 8 |
Structure and binding mode of 4bjx_ligand_1_1.mol2(FDBF07625)
Important binding residues for 4bjx_ligand_1_1.mol2(FDBF07625)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4bjx | TRP81 | -1.02 | -0.49 | -1.51 | 0.62 | -0.89 |
| 4bjx | PRO82 | -0.63 | 0.04 | -0.59 | 0.08 | -0.52 |
| 4bjx | ASP145 | -0.83 | 0.94 | 0.11 | -0.67 | -0.55 |
| 4bjx | ILE146 | -1.14 | -0.11 | -1.25 | -0.03 | -1.28 |
| 4bjx | MET149 | -0.77 | -0.41 | -1.18 | 0.70 | -0.48 |
