Binding information for 1ct8_ligand_1_7.mol2(FDBF05977)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1ct8_ligand_1_7.mol2 | 1ct8 | 0.5 | -5.58 | ClC(Cl)C(=O)N | 6 |
Structure and binding mode of 1ct8_ligand_1_7.mol2(FDBF05977)
Important binding residues for 1ct8_ligand_1_7.mol2(FDBF05977)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1ct8 | THR91 | -0.55 | -1.45 | -2 | 1.53 | -0.47 |
| 1ct8 | HIS92 | -1.00 | -1.12 | -2.12 | 1.60 | -0.52 |
| 1ct8 | GLY93 | -0.82 | -0.45 | -1.27 | 0.59 | -0.69 |
| 1ct8 | ARG94 | -0.26 | -12.05 | -12.31 | 8.88 | -3.43 |
| 1ct8 | LEU96 | -0.34 | 0.06 | -0.28 | -0.04 | -0.33 |
| 1ct8 | TRP50 | -0.65 | -0.31 | -0.96 | 0.34 | -0.62 |
