Binding information for 2xfi_ligand_2_10.mol2(FDBF00729)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2xfi_ligand_2_10.mol2 | 2xfi | 1 | -5.82 | C([NH2+]CC)CO | 6 |
Structure and binding mode of 2xfi_ligand_2_10.mol2(FDBF00729)
Important binding residues for 2xfi_ligand_2_10.mol2(FDBF00729)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2xfi | ASP93 | 1.11 | -44.87 | -43.76 | 41.18 | -2.58 |
| 2xfi | GLY95 | -1.00 | -1.80 | -2.8 | 1.75 | -1.05 |
| 2xfi | SER96 | -0.53 | 1.45 | 0.92 | -1.70 | -0.78 |
| 2xfi | TYR132 | -0.90 | 3.08 | 2.18 | -2.57 | -0.39 |
| 2xfi | THR133 | -0.78 | 0.13 | -0.65 | -0.12 | -0.77 |
| 2xfi | ASP289 | 0.49 | -50.50 | -50.01 | 46.24 | -3.77 |
| 2xfi | THR292 | -0.75 | 0.60 | -0.15 | -0.40 | -0.55 |
| 2xfi | VAL393 | -0.31 | -17.34 | -17.65 | 17.22 | -0.43 |
