Binding information for 4u4s_ligand.mol2(FDBF00473)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4u4s_ligand.mol2 | 4u4s | 0.586466 | -6.93 | c1nccc2N(CNS(=O)(=O)c12)CC | 15 |
Structure and binding mode of 4u4s_ligand.mol2(FDBF00473)
Important binding residues for 4u4s_ligand.mol2(FDBF00473)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4u4s | ILE481 | -1.37 | 0.35 | -1.02 | -0.31 | -1.33 |
| 4u4s | PRO494 | -0.79 | -0.51 | -1.3 | 0.30 | -1.00 |
| 4u4s | LYS730 | -2.48 | -2.93 | -5.41 | 2.73 | -2.68 |
| 4u4s | GLY731 | -0.75 | -0.30 | -1.05 | 0.38 | -0.68 |
| 4u4s | LYS493 | -0.52 | -5.15 | -5.67 | 3.66 | -2.01 |
| 4u4s | PRO494 | -2.62 | -2.84 | -5.46 | 3.08 | -2.38 |
| 4u4s | PHE495 | -0.70 | -0.29 | -0.99 | 0.56 | -0.44 |
| 4u4s | VAL750 | -0.28 | -0.85 | -1.13 | 0.64 | -0.49 |
| 4u4s | LEU751 | -1.01 | -0.49 | -1.5 | 0.36 | -1.14 |
| 4u4s | SER754 | -0.77 | -1.98 | -2.75 | 2.43 | -0.32 |
