Binding information for 4djh_ligand_2_14.mol2(FDBF01096)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4djh_ligand_2_14.mol2 | 4djh | 0.730769 | -7.65 | c1(cc(ccc1)O)[C@]1([C@H](C[N@H+](C)CC1)C)C | 16 |
Structure and binding mode of 4djh_ligand_2_14.mol2(FDBF01096)
Important binding residues for 4djh_ligand_2_14.mol2(FDBF01096)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4djh | THR111 | -1.42 | -2.78 | -4.2 | 2.20 | -2.00 |
| 4djh | PHE114 | -0.39 | 1.01 | 0.62 | -1.28 | -0.66 |
| 4djh | VAL118 | -0.45 | 15.27 | 14.82 | -15.50 | -0.68 |
| 4djh | TRP124 | -1.04 | -11.32 | -12.36 | 11.76 | -0.60 |
| 4djh | VAL134 | -1.02 | -1.80 | -2.82 | 1.80 | -1.03 |
| 4djh | LEU135 | -1.14 | -1.12 | -2.26 | 1.13 | -1.13 |
| 4djh | CYS210 | -0.85 | -1.06 | -1.91 | 1.30 | -0.61 |
| 4djh | ILE316 | -0.70 | -0.29 | -0.99 | 0.27 | -0.73 |
| 4djh | TYR320 | -1.32 | -0.72 | -2.04 | 1.07 | -0.96 |
