Binding information for 2xfk_ligand_2_68.mol2(FDBF00729)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2xfk_ligand_2_68.mol2 | 2xfk | 1 | -5.83 | C(C)[NH2+]CCO | 6 |
Structure and binding mode of 2xfk_ligand_2_68.mol2(FDBF00729)
Important binding residues for 2xfk_ligand_2_68.mol2(FDBF00729)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2xfk | ASP93 | 0.70 | -44.08 | -43.38 | 40.99 | -2.39 |
| 2xfk | GLY95 | -1.01 | -1.85 | -2.86 | 1.85 | -1.01 |
| 2xfk | SER96 | -0.52 | 1.48 | 0.96 | -1.74 | -0.78 |
| 2xfk | TYR132 | -0.84 | 3.09 | 2.25 | -2.61 | -0.36 |
| 2xfk | THR133 | -0.84 | -0.47 | -1.31 | 0.49 | -0.82 |
| 2xfk | ASP289 | 0.76 | -50.88 | -50.12 | 46.29 | -3.83 |
| 2xfk | THR292 | -0.76 | 0.59 | -0.17 | -0.38 | -0.55 |
| 2xfk | VAL393 | -0.32 | -17.43 | -17.75 | 17.31 | -0.45 |
