Binding information for 2xfi_ligand_3_82.mol2(FDBF00044)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2xfi_ligand_3_82.mol2 | 2xfi | 1 | -6.10 | N(C=O)C[C@@H](C)O | 7 |
Structure and binding mode of 2xfi_ligand_3_82.mol2(FDBF00044)
Important binding residues for 2xfi_ligand_3_82.mol2(FDBF00044)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2xfi | GLY95 | -0.64 | 1.34 | 0.7 | -1.44 | -0.74 |
| 2xfi | SER96 | -0.45 | 0.30 | -0.15 | -0.25 | -0.40 |
| 2xfi | TYR132 | -1.40 | -1.95 | -3.35 | 1.54 | -1.81 |
| 2xfi | GLN134 | -0.78 | -1.85 | -2.63 | 0.99 | -1.64 |
| 2xfi | GLY291 | -0.27 | -2.56 | -2.83 | 1.65 | -1.19 |
| 2xfi | THR292 | -1.10 | -0.09 | -1.19 | 0.72 | -0.48 |
