Binding information for 2xfi_ligand_4_204.mol2(FDBF02378)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2xfi_ligand_4_204.mol2 | 2xfi | 1 | -6.53 | C[C@H](NC=O)[C@@H](C)O | 8 |
Structure and binding mode of 2xfi_ligand_4_204.mol2(FDBF02378)
Important binding residues for 2xfi_ligand_4_204.mol2(FDBF02378)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2xfi | GLY95 | -0.66 | 1.33 | 0.67 | -1.48 | -0.81 |
| 2xfi | SER96 | -0.50 | 0.30 | -0.2 | -0.29 | -0.49 |
| 2xfi | TYR132 | -1.75 | -1.94 | -3.69 | 1.69 | -2.01 |
| 2xfi | GLN134 | -0.83 | -1.88 | -2.71 | 1.06 | -1.66 |
| 2xfi | ILE179 | -0.37 | 0.19 | -0.18 | -0.28 | -0.47 |
| 2xfi | GLY291 | -0.54 | -2.51 | -3.05 | 1.68 | -1.36 |
| 2xfi | THR292 | -1.16 | -0.08 | -1.24 | 0.75 | -0.49 |
