Binding information for 2xyf_ligand_4_1695.mol2(FDBF01799)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2xyf_ligand_4_1695.mol2 | 2xyf | 1 | -6.23 | [NH2+](CC)Cc1ccccc1 | 10 |
Structure and binding mode of 2xyf_ligand_4_1695.mol2(FDBF01799)
Important binding residues for 2xyf_ligand_4_1695.mol2(FDBF01799)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2xyf | PRO81 | -0.61 | 1.28 | 0.67 | -1.26 | -0.58 |
| 2xyf | THR82 | -1.02 | 0.46 | -0.56 | -0.30 | -0.86 |
| 2xyf | VAL84 | -0.64 | 0.97 | 0.33 | -0.98 | -0.65 |
| 2xyf | GLY127 | -0.83 | -2.56 | -3.39 | 2.77 | -0.61 |
| 2xyf | ALA128 | -0.28 | 0.74 | 0.46 | -0.78 | -0.32 |
| 2xyf | ILE150 | -1.23 | 1.07 | -0.16 | -1.32 | -1.48 |
