Binding information for 4kcg_ligand_2_46.mol2(FDBF00110)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4kcg_ligand_2_46.mol2 | 4kcg | 1 | -6.06 | Cc1c(ncs1)C | 7 |
Structure and binding mode of 4kcg_ligand_2_46.mol2(FDBF00110)
Important binding residues for 4kcg_ligand_2_46.mol2(FDBF00110)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4kcg | VAL55 | -0.33 | 0.08 | -0.25 | -0.07 | -0.32 |
| 4kcg | LEU82 | -0.51 | 0.09 | -0.42 | -0.06 | -0.47 |
| 4kcg | MET85 | -1.07 | -0.25 | -1.32 | 0.18 | -1.14 |
| 4kcg | TYR86 | -1.24 | 0.22 | -1.02 | 0.30 | -0.72 |
| 4kcg | PHE96 | -0.54 | 0.06 | -0.48 | 0.14 | -0.34 |
| 4kcg | PHE137 | -0.68 | 0.05 | -0.63 | -0.00 | -0.64 |
| 4kcg | LEU141 | -0.29 | -0.05 | -0.34 | 0.02 | -0.32 |
| 4kcg | ILE200 | -0.44 | -0.28 | -0.72 | 0.36 | -0.36 |
