Binding information for 5bml_ligand_2_0.mol2(FDBF03212)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5bml_ligand_2_0.mol2 | 5bml | 0.48 | -6.57 | Cc1cccc(NS(=O)(=O)C)c1 | 12 |
Structure and binding mode of 5bml_ligand_2_0.mol2(FDBF03212)
Important binding residues for 5bml_ligand_2_0.mol2(FDBF03212)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5bml | ARG84 | -1.06 | -0.72 | -1.78 | 1.16 | -0.62 |
| 5bml | GLY85 | -1.44 | -1.00 | -2.44 | 0.42 | -2.01 |
| 5bml | ALA86 | -0.80 | -0.43 | -1.23 | 0.27 | -0.96 |
| 5bml | PHE87 | -0.17 | -2.81 | -2.98 | 1.09 | -1.89 |
| 5bml | GLY88 | -1.05 | 0.34 | -0.71 | 0.38 | -0.33 |
| 5bml | VAL90 | -0.65 | -0.03 | -0.68 | -0.04 | -0.72 |
| 5bml | LEU107 | -0.92 | -0.28 | -1.2 | 0.26 | -0.93 |
