Binding information for 3fed_ligand_2_17.mol2(FDBF00047)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3fed_ligand_2_17.mol2 | 3fed | 1 | -6.24 | CC(C(=O)O)C | 6 |
Structure and binding mode of 3fed_ligand_2_17.mol2(FDBF00047)
Important binding residues for 3fed_ligand_2_17.mol2(FDBF00047)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3fed | PHE199 | -0.58 | -24.56 | -25.14 | 24.38 | -0.75 |
| 3fed | ARG200 | 0.28 | -49.67 | -49.39 | 40.38 | -9.01 |
| 3fed | GLY246 | -0.12 | -2.84 | -2.96 | 2.36 | -0.59 |
| 3fed | ASP377 | -0.13 | 8.98 | 8.85 | -10.39 | -1.54 |
| 3fed | GLY417 | -0.16 | -1.43 | -1.59 | 1.28 | -0.32 |
| 3fed | LEU418 | -0.38 | -0.92 | -1.3 | 0.87 | -0.42 |
| 3fed | HIS543 | -0.42 | 14.67 | 14.25 | -15.07 | -0.81 |
| 3fed | TYR690 | 1.71 | -12.66 | -10.95 | 8.71 | -2.25 |
