Binding information for 2xy9_ligand_3_91.mol2(FDBF05635)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2xy9_ligand_3_91.mol2 | 2xy9 | 0.533333 | -5.70 | COC(=O)NCC | 7 |
Structure and binding mode of 2xy9_ligand_3_91.mol2(FDBF05635)
Important binding residues for 2xy9_ligand_3_91.mol2(FDBF05635)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2xy9 | SER355 | -0.87 | -2.47 | -3.34 | 0.98 | -2.36 |
| 2xy9 | ALA356 | -0.66 | -2.09 | -2.75 | 1.17 | -1.57 |
| 2xy9 | GLU411 | -0.48 | -0.17 | -0.65 | -0.82 | -1.47 |
| 2xy9 | VAL518 | -0.33 | 0.07 | -0.26 | -0.11 | -0.36 |
