Binding information for 4djh_ligand_2_12.mol2(FDBF00666)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4djh_ligand_2_12.mol2 | 4djh | 1 | -6.73 | CC[N@H+]1C[C@@H]([C@H](CC1)C)C | 10 |
Structure and binding mode of 4djh_ligand_2_12.mol2(FDBF00666)
Important binding residues for 4djh_ligand_2_12.mol2(FDBF00666)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4djh | VAL108 | -0.63 | -0.87 | -1.5 | 1.16 | -0.35 |
| 4djh | THR111 | -1.35 | -2.79 | -4.14 | 2.24 | -1.90 |
| 4djh | PHE114 | -0.27 | 1.08 | 0.81 | -1.24 | -0.43 |
| 4djh | VAL134 | -0.86 | -1.80 | -2.66 | 1.89 | -0.76 |
| 4djh | LEU135 | -0.35 | -1.22 | -1.57 | 1.20 | -0.37 |
| 4djh | ILE316 | -0.95 | -0.36 | -1.31 | 0.36 | -0.94 |
| 4djh | TYR320 | -1.48 | -0.66 | -2.14 | 0.96 | -1.19 |
