Binding information for 4b81_ligand_2_0.mol2(FDBF01539)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4b81_ligand_2_0.mol2 | 4b81 | 1 | -5.51 | CS(=O)(=O)NC | 6 |
Structure and binding mode of 4b81_ligand_2_0.mol2(FDBF01539)
Important binding residues for 4b81_ligand_2_0.mol2(FDBF01539)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4b81 | TRP86 | -0.48 | 0.36 | -0.12 | -0.37 | -0.49 |
| 4b81 | GLY121 | -0.51 | -1.42 | -1.93 | 0.96 | -0.97 |
| 4b81 | PHE338 | -0.95 | -1.73 | -2.68 | 1.94 | -0.74 |
