Binding information for 4wgi_ligand_1_0.mol2(FDBF06333)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4wgi_ligand_1_0.mol2 | 4wgi | 1 | -6.57 | c1(ccccc1)NC(=O)NC | 11 |
Structure and binding mode of 4wgi_ligand_1_0.mol2(FDBF06333)
Important binding residues for 4wgi_ligand_1_0.mol2(FDBF06333)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4wgi | VAL253 | -1.11 | -0.94 | -2.05 | 0.81 | -1.23 |
| 4wgi | PHE254 | -2.43 | -0.04 | -2.47 | 0.70 | -1.77 |
| 4wgi | VAL258 | -0.29 | 0.01 | -0.28 | -0.05 | -0.34 |
| 4wgi | THR259 | -0.19 | -0.25 | -0.44 | 0.13 | -0.31 |
| 4wgi | ARG263 | -2.87 | -0.56 | -3.43 | 1.23 | -2.20 |
| 4wgi | ILE264 | -0.39 | 0.11 | -0.28 | -0.06 | -0.34 |
| 4wgi | THR266 | -0.18 | -0.52 | -0.7 | 0.39 | -0.31 |
| 4wgi | LEU267 | -0.51 | 0.08 | -0.43 | -0.15 | -0.58 |
