Binding information for 4u4x_ligand.mol2(FDBF00472)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4u4x_ligand.mol2 | 4u4x | 0.580645 | -7.02 | C1NS(=O)(=O)c2ncccc2N1CC | 15 |
Structure and binding mode of 4u4x_ligand.mol2(FDBF00472)
Important binding residues for 4u4x_ligand.mol2(FDBF00472)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4u4x | ILE481 | -1.40 | 0.00 | -1.4 | -0.15 | -1.55 |
| 4u4x | LYS493 | -0.12 | -2.70 | -2.82 | 2.46 | -0.36 |
| 4u4x | PRO494 | -0.70 | -0.87 | -1.57 | 0.64 | -0.92 |
| 4u4x | SER497 | -0.72 | -0.01 | -0.73 | 0.34 | -0.39 |
| 4u4x | LYS730 | -2.67 | -3.72 | -6.39 | 3.26 | -3.13 |
| 4u4x | GLY731 | -1.05 | -0.29 | -1.34 | 0.22 | -1.13 |
| 4u4x | LYS493 | -0.90 | -6.39 | -7.29 | 5.29 | -1.99 |
| 4u4x | PRO494 | -2.53 | -2.88 | -5.41 | 3.03 | -2.38 |
| 4u4x | PHE495 | -0.70 | -0.29 | -0.99 | 0.60 | -0.39 |
| 4u4x | MET496 | -0.71 | 0.48 | -0.23 | -0.32 | -0.55 |
| 4u4x | VAL750 | -0.23 | -0.69 | -0.92 | 0.60 | -0.31 |
| 4u4x | SER754 | -0.69 | -1.47 | -2.16 | 1.71 | -0.45 |
