Binding information for 1f1j_ligand_frag_13.mol2(FDBF00004)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1f1j_ligand_frag_13.mol2 | 1f1j | 1 | -5.93 | CC(=O)O | 4 |
Structure and binding mode of 1f1j_ligand_frag_13.mol2(FDBF00004)
Important binding residues for 1f1j_ligand_frag_13.mol2(FDBF00004)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1f1j | ARG87 | -0.69 | -51.22 | -51.91 | 42.75 | -9.16 |
| 1f1j | GLN184 | 0.09 | -11.67 | -11.58 | 5.79 | -5.79 |
| 1f1j | ALA185 | -0.56 | -1.79 | -2.35 | 1.52 | -0.83 |
| 1f1j | SER231 | -0.54 | 2.08 | 1.54 | -1.88 | -0.35 |
| 1f1j | ARG233 | 0.20 | -51.50 | -51.3 | 42.07 | -9.23 |
| 1f1j | SER239 | -0.11 | -2.55 | -2.66 | 2.35 | -0.31 |
