Binding information for 4elf_ligand_2_20.mol2(FDBF05926)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4elf_ligand_2_20.mol2 | 4elf | 0.272727 | -9.16 | Cc1cccc(c1)/C=C/C(=O)N1[NH]=Cc2ccccc2C1 | 21 |
Structure and binding mode of 4elf_ligand_2_20.mol2(FDBF05926)
Important binding residues for 4elf_ligand_2_20.mol2(FDBF05926)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4elf | LEU21 | -1.33 | 0.39 | -0.94 | -0.56 | -1.51 |
| 4elf | LEU29 | -2.49 | -2.93 | -5.42 | 2.60 | -2.82 |
| 4elf | LYS33 | -2.36 | 23.32 | 20.96 | -22.94 | -1.98 |
| 4elf | THR36 | -0.26 | -0.33 | -0.59 | -0.12 | -0.72 |
| 4elf | ILE51 | -1.64 | -0.00 | -1.64 | -0.12 | -1.75 |
| 4elf | LEU55 | -3.13 | 1.15 | -1.98 | -1.01 | -2.99 |
| 4elf | PRO56 | -0.37 | -3.53 | -3.9 | 3.49 | -0.41 |
| 4elf | PHE96 | -1.70 | -0.67 | -2.37 | 1.23 | -1.15 |
