Binding information for 1ct8_ligand_4_226.mol2(FDBF06416)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1ct8_ligand_4_226.mol2 | 1ct8 | 0.961538 | -5.56 | C(CO)NC(=O)C(Cl)Cl | 9 |
Structure and binding mode of 1ct8_ligand_4_226.mol2(FDBF06416)
Important binding residues for 1ct8_ligand_4_226.mol2(FDBF06416)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1ct8 | THR91 | -0.64 | -1.83 | -2.47 | 1.97 | -0.50 |
| 1ct8 | HIS92 | -1.05 | -1.26 | -2.31 | 1.78 | -0.52 |
| 1ct8 | GLY93 | -0.84 | -0.49 | -1.33 | 0.64 | -0.69 |
| 1ct8 | ARG94 | -0.26 | -11.48 | -11.74 | 8.35 | -3.39 |
| 1ct8 | LEU96 | -0.36 | 0.08 | -0.28 | -0.07 | -0.35 |
| 1ct8 | TRP50 | -0.91 | -0.36 | -1.27 | 0.44 | -0.82 |
