Binding information for 4xsy_ligand_1_3.mol2(FDBF00009)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4xsy_ligand_1_3.mol2 | 4xsy | 0.473684 | -5.90 | N(C(=O)N)/C=C/C=C | 8 |
Structure and binding mode of 4xsy_ligand_1_3.mol2(FDBF00009)
Important binding residues for 4xsy_ligand_1_3.mol2(FDBF00009)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4xsy | HIS551 | -0.33 | -0.15 | -0.48 | 0.04 | -0.44 |
| 4xsy | PRO552 | -1.02 | -1.02 | -2.04 | 0.71 | -1.33 |
| 4xsy | PRO750 | -0.66 | -0.36 | -1.02 | 0.45 | -0.57 |
| 4xsy | ILE755 | -0.31 | 0.08 | -0.23 | -0.11 | -0.35 |
| 4xsy | ILE774 | -0.40 | 0.10 | -0.3 | -0.12 | -0.42 |
