Binding information for 1ct8_ligand_2_41.mol2(FDBF00646)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1ct8_ligand_2_41.mol2 | 1ct8 | 0.625 | -5.65 | CNC(=O)C(Cl)Cl | 7 |
Structure and binding mode of 1ct8_ligand_2_41.mol2(FDBF00646)
Important binding residues for 1ct8_ligand_2_41.mol2(FDBF00646)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1ct8 | THR91 | -0.57 | -1.47 | -2.04 | 1.57 | -0.47 |
| 1ct8 | HIS92 | -1.02 | -1.12 | -2.14 | 1.61 | -0.52 |
| 1ct8 | GLY93 | -0.83 | -0.46 | -1.29 | 0.60 | -0.69 |
| 1ct8 | ARG94 | -0.27 | -12.52 | -12.79 | 9.21 | -3.58 |
| 1ct8 | LEU96 | -0.35 | 0.05 | -0.3 | -0.04 | -0.34 |
| 1ct8 | TRP50 | -0.81 | -0.32 | -1.13 | 0.39 | -0.73 |
