Binding information for 2jiu_ligand_2_20.mol2(FDBF00166)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2jiu_ligand_2_20.mol2 | 2jiu | 0.793103 | -6.89 | [C@@H](C)(c1ccccc1)[NH3+] | 9 |
Structure and binding mode of 2jiu_ligand_2_20.mol2(FDBF00166)
Important binding residues for 2jiu_ligand_2_20.mol2(FDBF00166)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2jiu | ALA743 | -0.94 | 1.09 | 0.15 | -0.55 | -0.40 |
| 2jiu | LYS745 | -1.26 | 24.33 | 23.07 | -24.24 | -1.17 |
| 2jiu | MET766 | -0.31 | -13.91 | -14.22 | 13.83 | -0.39 |
| 2jiu | LEU788 | -0.69 | -1.47 | -2.16 | 1.24 | -0.92 |
| 2jiu | MET790 | -1.24 | -0.66 | -1.9 | 0.65 | -1.24 |
| 2jiu | THR854 | -0.78 | 1.73 | 0.95 | -1.45 | -0.51 |
