Binding information for 4eki_ligand_3_100.mol2(FDBF00243)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4eki_ligand_3_100.mol2 | 4eki | 1 | -6.04 | C(C)(C)[NH2+]CC | 6 |
Structure and binding mode of 4eki_ligand_3_100.mol2(FDBF00243)
Important binding residues for 4eki_ligand_3_100.mol2(FDBF00243)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4eki | GLY163 | 0.22 | -9.04 | -8.82 | 6.61 | -2.21 |
| 4eki | GLY165 | -0.48 | 1.24 | 0.76 | -1.22 | -0.46 |
| 4eki | PHE245 | -0.51 | -13.60 | -14.11 | 13.56 | -0.56 |
