Binding information for 4elf_ligand_1_3.mol2(FDBF05926)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4elf_ligand_1_3.mol2 | 4elf | 0.278146 | -8.85 | c1(ccccc1)/C=C/C(=O)N1[NH]=Cc2ccccc2C1 | 20 |
Structure and binding mode of 4elf_ligand_1_3.mol2(FDBF05926)
Important binding residues for 4elf_ligand_1_3.mol2(FDBF05926)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4elf | LEU21 | -1.21 | 0.40 | -0.81 | -0.56 | -1.37 |
| 4elf | LEU29 | -2.46 | -2.94 | -5.4 | 2.60 | -2.80 |
| 4elf | LYS33 | -2.35 | 23.34 | 20.99 | -22.98 | -1.99 |
| 4elf | THR36 | -0.26 | -0.34 | -0.6 | -0.12 | -0.72 |
| 4elf | ILE51 | -1.55 | 0.00 | -1.55 | -0.12 | -1.66 |
| 4elf | LEU55 | -3.11 | 1.15 | -1.96 | -1.01 | -2.98 |
| 4elf | PRO56 | -0.36 | -3.54 | -3.9 | 3.49 | -0.41 |
| 4elf | PHE96 | -1.16 | -0.54 | -1.7 | 0.83 | -0.88 |
