Binding information for 1ct8_ligand_3_145.mol2(FDBF06416)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1ct8_ligand_3_145.mol2 | 1ct8 | 0.961538 | -5.63 | C(NC(=O)C(Cl)Cl)CO | 9 |
Structure and binding mode of 1ct8_ligand_3_145.mol2(FDBF06416)
Important binding residues for 1ct8_ligand_3_145.mol2(FDBF06416)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1ct8 | ARG94 | 0.43 | -5.78 | -5.35 | 3.56 | -1.79 |
| 1ct8 | VAL58 | -0.32 | -0.06 | -0.38 | 0.05 | -0.33 |
| 1ct8 | THR91 | -0.58 | -1.60 | -2.18 | 1.70 | -0.48 |
| 1ct8 | HIS92 | -1.04 | -1.33 | -2.37 | 1.85 | -0.52 |
| 1ct8 | GLY93 | -0.84 | -0.49 | -1.33 | 0.64 | -0.69 |
| 1ct8 | ARG94 | -0.39 | -13.98 | -14.37 | 10.50 | -3.88 |
| 1ct8 | LEU96 | -0.35 | 0.07 | -0.28 | -0.06 | -0.34 |
| 1ct8 | TRP50 | -0.85 | -0.35 | -1.2 | 0.47 | -0.73 |
