Binding information for 1ct8_ligand_3_131.mol2(FDBF06536)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1ct8_ligand_3_131.mol2 | 1ct8 | 0.9 | -5.82 | CCNC(=O)C(Cl)Cl | 8 |
Structure and binding mode of 1ct8_ligand_3_131.mol2(FDBF06536)
Important binding residues for 1ct8_ligand_3_131.mol2(FDBF06536)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1ct8 | THR91 | -0.61 | -1.44 | -2.05 | 1.58 | -0.47 |
| 1ct8 | HIS92 | -1.03 | -1.10 | -2.13 | 1.61 | -0.52 |
| 1ct8 | GLY93 | -0.83 | -0.45 | -1.28 | 0.60 | -0.69 |
| 1ct8 | ARG94 | -0.28 | -12.47 | -12.75 | 9.27 | -3.47 |
| 1ct8 | LEU96 | -0.36 | 0.05 | -0.31 | -0.04 | -0.35 |
| 1ct8 | TRP50 | -0.90 | -0.30 | -1.2 | 0.41 | -0.79 |
