Binding information for 4wrb_ligand_1_2.mol2(FDBF06668)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4wrb_ligand_1_2.mol2 | 4wrb | 0.828571 | -6.54 | Oc1cc2c(nccc2)cc1 | 11 |
Structure and binding mode of 4wrb_ligand_1_2.mol2(FDBF06668)
Important binding residues for 4wrb_ligand_1_2.mol2(FDBF06668)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4wrb | LYS32 | -1.20 | -5.77 | -6.97 | 5.97 | -1.00 |
| 4wrb | PRO33 | -1.45 | 0.90 | -0.55 | -0.72 | -1.27 |
| 4wrb | TYR36 | -2.14 | -0.33 | -2.47 | 0.97 | -1.50 |
| 4wrb | ILE64 | -0.38 | 0.22 | -0.16 | -0.29 | -0.45 |
| 4wrb | PHE113 | -0.77 | 0.06 | -0.71 | 0.34 | -0.37 |
