Binding information for 4elf_ligand_2_2.mol2(FDBF05926)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4elf_ligand_2_2.mol2 | 4elf | 0.269231 | -9.16 | c1(ccccc1)/C=C/C(=O)N1[NH]=Cc2ccccc2[C@@H]1C | 21 |
Structure and binding mode of 4elf_ligand_2_2.mol2(FDBF05926)
Important binding residues for 4elf_ligand_2_2.mol2(FDBF05926)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4elf | LEU21 | -1.21 | 0.41 | -0.8 | -0.57 | -1.37 |
| 4elf | LEU29 | -2.82 | -3.00 | -5.82 | 2.64 | -3.18 |
| 4elf | LYS33 | -2.62 | 23.56 | 20.94 | -23.08 | -2.15 |
| 4elf | THR36 | -0.26 | -0.31 | -0.57 | -0.14 | -0.71 |
| 4elf | ILE51 | -1.55 | 0.00 | -1.55 | -0.12 | -1.67 |
| 4elf | LEU55 | -3.17 | 1.12 | -2.05 | -0.98 | -3.04 |
| 4elf | PRO56 | -0.38 | -3.47 | -3.85 | 3.47 | -0.39 |
| 4elf | PHE96 | -1.17 | -0.54 | -1.71 | 0.83 | -0.88 |
