Binding information for 4b85_ligand_3_0.mol2(FDBF00472)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4b85_ligand_3_0.mol2 | 4b85 | 0.408333 | -7.25 | c1(ccc(cc1)Cl)S(=O)(=O)NCC | 13 |
Structure and binding mode of 4b85_ligand_3_0.mol2(FDBF00472)
Important binding residues for 4b85_ligand_3_0.mol2(FDBF00472)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4b85 | TRP86 | -1.17 | 0.30 | -0.87 | -0.07 | -0.94 |
| 4b85 | GLY121 | -0.89 | -2.65 | -3.54 | 1.32 | -2.22 |
| 4b85 | PHE338 | -2.15 | -0.50 | -2.65 | 1.06 | -1.58 |
| 4b85 | HIS447 | -0.54 | -1.84 | -2.38 | 1.57 | -0.81 |
