Binding information for 4eki_ligand_5_231.mol2(FDBF00073)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4eki_ligand_5_231.mol2 | 4eki | 1 | -6.18 | C(C)C[N@H+](C)C(C)C | 8 |
Structure and binding mode of 4eki_ligand_5_231.mol2(FDBF00073)
Important binding residues for 4eki_ligand_5_231.mol2(FDBF00073)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4eki | GLY163 | -0.28 | -8.09 | -8.37 | 6.53 | -1.84 |
| 4eki | GLY165 | -0.81 | 1.33 | 0.52 | -1.29 | -0.77 |
| 4eki | VAL169 | -0.28 | 1.33 | 1.05 | -1.36 | -0.32 |
| 4eki | PHE245 | -0.55 | -13.60 | -14.15 | 13.69 | -0.46 |
