Binding information for 2cni_ligand_4_230.mol2(FDBF07500)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2cni_ligand_4_230.mol2 | 2cni | 0.474747 | -6.93 | N(C(=O)CCc1cccc(c1)Cl)C | 13 |
Structure and binding mode of 2cni_ligand_4_230.mol2(FDBF07500)
Important binding residues for 2cni_ligand_4_230.mol2(FDBF07500)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2cni | TYR46 | -2.16 | -0.26 | -2.42 | 0.64 | -1.78 |
| 2cni | VAL49 | -0.71 | -0.07 | -0.78 | 0.06 | -0.73 |
| 2cni | LYS120 | -0.33 | -1.59 | -1.92 | 1.55 | -0.38 |
| 2cni | PHE182 | -1.65 | -0.48 | -2.13 | 0.67 | -1.46 |
| 2cni | ALA217 | -1.04 | -0.35 | -1.39 | 0.33 | -1.05 |
| 2cni | ILE219 | -0.68 | 0.02 | -0.66 | 0.08 | -0.57 |
