Binding information for 4xsy_ligand_4_0.mol2(FDBF00009)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4xsy_ligand_4_0.mol2 | 4xsy | 0.392157 | -6.34 | N(/C=C/C(=C)C(F)(F)F)C(=O)N | 12 |
Structure and binding mode of 4xsy_ligand_4_0.mol2(FDBF00009)
Important binding residues for 4xsy_ligand_4_0.mol2(FDBF00009)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4xsy | HIS551 | -0.45 | 0.05 | -0.4 | -0.14 | -0.54 |
| 4xsy | PRO552 | -1.32 | -0.76 | -2.08 | 0.52 | -1.56 |
| 4xsy | PRO750 | -1.03 | -0.52 | -1.55 | 0.59 | -0.96 |
| 4xsy | ILE755 | -0.37 | 0.18 | -0.19 | -0.21 | -0.40 |
| 4xsy | ILE774 | -0.76 | 0.50 | -0.26 | -0.41 | -0.67 |
| 4xsy | HIS777 | -0.63 | -0.07 | -0.7 | 0.26 | -0.44 |
