Binding information for 2xfj_ligand_2_56.mol2(FDBF00729)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2xfj_ligand_2_56.mol2 | 2xfj | 1 | -5.79 | C([NH2+]CC)CO | 6 |
Structure and binding mode of 2xfj_ligand_2_56.mol2(FDBF00729)
Important binding residues for 2xfj_ligand_2_56.mol2(FDBF00729)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2xfj | ASP93 | 1.61 | -45.74 | -44.13 | 41.31 | -2.82 |
| 2xfj | GLY95 | -1.06 | -1.40 | -2.46 | 1.58 | -0.88 |
| 2xfj | SER96 | -0.55 | 1.62 | 1.07 | -1.84 | -0.77 |
| 2xfj | TYR132 | -0.93 | 3.11 | 2.18 | -2.59 | -0.42 |
| 2xfj | ASP289 | 0.76 | -50.83 | -50.07 | 45.94 | -4.12 |
| 2xfj | THR292 | -0.78 | 0.63 | -0.15 | -0.48 | -0.63 |
| 2xfj | VAL393 | -0.35 | -17.50 | -17.85 | 17.38 | -0.47 |
