Binding information for 2qbs_ligand_frag_3.mol2(FDBF00004)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2qbs_ligand_frag_3.mol2 | 2qbs | 1 | -5.98 | CC(=O)O | 4 |
Structure and binding mode of 2qbs_ligand_frag_3.mol2(FDBF00004)
Important binding residues for 2qbs_ligand_frag_3.mol2(FDBF00004)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2qbs | ASP181 | -0.72 | 18.03 | 17.31 | -19.54 | -2.23 |
| 2qbs | PHE182 | -0.67 | -6.80 | -7.47 | 4.59 | -2.87 |
| 2qbs | CYS215 | -0.33 | -5.10 | -5.43 | 4.59 | -0.83 |
| 2qbs | ILE219 | -0.14 | -2.21 | -2.35 | 1.79 | -0.56 |
| 2qbs | GLY220 | -0.63 | -6.87 | -7.5 | 4.65 | -2.85 |
| 2qbs | ARG221 | -1.15 | -46.72 | -47.87 | 41.28 | -6.60 |
| 2qbs | GLN262 | -0.46 | -2.28 | -2.74 | 2.07 | -0.67 |
| 2qbs | GLN266 | -0.11 | 10.08 | 9.97 | -13.57 | -3.61 |
