Binding information for 4eki_ligand_4_175.mol2(FDBF00073)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4eki_ligand_4_175.mol2 | 4eki | 1 | -6.17 | C(C)C[NH2+]C(C)C | 7 |
Structure and binding mode of 4eki_ligand_4_175.mol2(FDBF00073)
Important binding residues for 4eki_ligand_4_175.mol2(FDBF00073)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4eki | GLY163 | 0.15 | -9.03 | -8.88 | 6.62 | -2.26 |
| 4eki | GLY165 | -0.73 | 1.22 | 0.49 | -1.13 | -0.63 |
| 4eki | PHE245 | -0.52 | -13.60 | -14.12 | 13.56 | -0.56 |
