Binding information for 4jfi_ligand_frag_0.mol2(FDBF03198)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4jfi_ligand_frag_0.mol2 | 4jfi | 0.700855 | -8.12 | O=C1[C@@H]2CCC[C@H]([C@@H]3N1CCc1ccccc31)N2C(=O)C=O | 22 |
Structure and binding mode of 4jfi_ligand_frag_0.mol2(FDBF03198)
Important binding residues for 4jfi_ligand_frag_0.mol2(FDBF03198)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4jfi | TYR57 | -1.70 | -1.74 | -3.44 | 1.87 | -1.57 |
| 4jfi | ARG73 | -0.22 | 1.03 | 0.81 | -1.24 | -0.42 |
| 4jfi | PHE77 | -2.13 | 1.23 | -0.9 | -0.75 | -1.65 |
| 4jfi | VAL86 | -1.84 | -2.37 | -4.21 | 0.36 | -3.85 |
| 4jfi | ILE87 | -0.98 | -2.28 | -3.26 | 0.82 | -2.44 |
| 4jfi | TRP90 | -1.46 | -1.07 | -2.53 | 1.70 | -0.83 |
| 4jfi | PHE130 | -1.15 | 0.15 | -1 | 0.12 | -0.89 |
