Binding information for 4djh_ligand_3_16.mol2(FDBF00666)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4djh_ligand_3_16.mol2 | 4djh | 1 | -7.55 | C(C(C)C)C[N@H+]1C[C@@H]([C@H](CC1)C)C | 13 |
Structure and binding mode of 4djh_ligand_3_16.mol2(FDBF00666)
Important binding residues for 4djh_ligand_3_16.mol2(FDBF00666)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4djh | VAL108 | -1.00 | -0.84 | -1.84 | 1.18 | -0.67 |
| 4djh | THR111 | -1.39 | -2.70 | -4.09 | 2.13 | -1.96 |
| 4djh | MET112 | -0.22 | -0.08 | -0.3 | -0.03 | -0.33 |
| 4djh | PHE114 | -0.28 | 1.07 | 0.79 | -1.24 | -0.45 |
| 4djh | VAL134 | -0.87 | -1.75 | -2.62 | 1.86 | -0.76 |
| 4djh | LEU135 | -0.35 | -1.19 | -1.54 | 1.18 | -0.36 |
| 4djh | TRP287 | -1.19 | -13.55 | -14.74 | 14.03 | -0.71 |
| 4djh | ILE290 | -0.47 | 0.55 | 0.08 | -0.59 | -0.51 |
| 4djh | ILE316 | -1.79 | -0.54 | -2.33 | 0.72 | -1.61 |
| 4djh | TYR320 | -2.58 | -0.78 | -3.36 | 1.04 | -2.31 |
