Binding information for 4mep_ligand_1_2.mol2(FDBF02956)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4mep_ligand_1_2.mol2 | 4mep | 0.473684 | -5.94 | c1(c(cccn1)C)[n+]1c[nH]cn1 | 12 |
Structure and binding mode of 4mep_ligand_1_2.mol2(FDBF02956)
Important binding residues for 4mep_ligand_1_2.mol2(FDBF02956)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4mep | TRP81 | -1.09 | 0.19 | -0.9 | -0.06 | -0.95 |
| 4mep | PRO82 | -1.23 | 0.69 | -0.54 | -0.54 | -1.07 |
| 4mep | LEU92 | -2.04 | -0.58 | -2.62 | 0.32 | -2.30 |
| 4mep | LEU94 | -0.54 | 0.23 | -0.31 | -0.24 | -0.55 |
| 4mep | ILE146 | -0.65 | 0.32 | -0.33 | -0.38 | -0.72 |
