Binding information for 1ct8_ligand_4_295.mol2(FDBF06416)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1ct8_ligand_4_295.mol2 | 1ct8 | 0.892857 | -5.91 | [C@@H](CO)(C)NC(=O)C(Cl)Cl | 10 |
Structure and binding mode of 1ct8_ligand_4_295.mol2(FDBF06416)
Important binding residues for 1ct8_ligand_4_295.mol2(FDBF06416)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1ct8 | ARG94 | 0.40 | -5.63 | -5.23 | 3.48 | -1.75 |
| 1ct8 | VAL58 | -0.33 | -0.06 | -0.39 | 0.05 | -0.34 |
| 1ct8 | THR91 | -0.62 | -1.56 | -2.18 | 1.71 | -0.47 |
| 1ct8 | HIS92 | -1.05 | -1.31 | -2.36 | 1.85 | -0.51 |
| 1ct8 | GLY93 | -0.84 | -0.48 | -1.32 | 0.64 | -0.68 |
| 1ct8 | ARG94 | -0.41 | -13.64 | -14.05 | 10.30 | -3.75 |
| 1ct8 | LEU96 | -0.36 | 0.07 | -0.29 | -0.06 | -0.35 |
| 1ct8 | TRP50 | -0.95 | -0.35 | -1.3 | 0.50 | -0.80 |
