Binding information for 1dth_ligand_6_462.mol2(FDBF00348)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1dth_ligand_6_462.mol2 | 1dth | 1 | -6.68 | CC(C)C(=O)N[C@H](C(=O)NC)C | 12 |
Structure and binding mode of 1dth_ligand_6_462.mol2(FDBF00348)
Important binding residues for 1dth_ligand_6_462.mol2(FDBF00348)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1dth | LEU108 | -1.06 | -0.33 | -1.39 | 0.35 | -1.04 |
| 1dth | GLY109 | -0.38 | -3.07 | -3.45 | 2.29 | -1.16 |
| 1dth | THR139 | -0.34 | 0.29 | -0.05 | -0.28 | -0.33 |
| 1dth | HIS142 | -1.31 | -0.28 | -1.59 | 0.37 | -1.22 |
| 1dth | HIS146 | -0.66 | 0.71 | 0.05 | -0.74 | -0.69 |
| 1dth | PRO168 | -0.99 | -2.67 | -3.66 | 2.80 | -0.85 |
