Binding information for 4djh_ligand_1_4.mol2(FDBF00666)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4djh_ligand_1_4.mol2 | 4djh | 1 | -6.45 | C[N@H+]1C[C@@H]([C@H](CC1)C)C | 9 |
Structure and binding mode of 4djh_ligand_1_4.mol2(FDBF00666)
Important binding residues for 4djh_ligand_1_4.mol2(FDBF00666)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4djh | THR111 | -1.33 | -2.85 | -4.18 | 2.31 | -1.87 |
| 4djh | PHE114 | -0.27 | 1.10 | 0.83 | -1.25 | -0.43 |
| 4djh | VAL134 | -0.85 | -1.81 | -2.66 | 1.90 | -0.77 |
| 4djh | LEU135 | -0.34 | -1.22 | -1.56 | 1.19 | -0.37 |
| 4djh | ILE316 | -0.66 | -0.33 | -0.99 | 0.31 | -0.68 |
| 4djh | TYR320 | -1.29 | -0.70 | -1.99 | 1.04 | -0.95 |
