Binding information for 2qbs_ligand_1_3.mol2(FDBF00723)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2qbs_ligand_1_3.mol2 | 2qbs | 1 | -5.75 | OCC(=O)O | 5 |
Structure and binding mode of 2qbs_ligand_1_3.mol2(FDBF00723)
Important binding residues for 2qbs_ligand_1_3.mol2(FDBF00723)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2qbs | ASP181 | -0.77 | 17.76 | 16.99 | -19.08 | -2.09 |
| 2qbs | PHE182 | -0.80 | -6.61 | -7.41 | 4.72 | -2.69 |
| 2qbs | CYS215 | -0.37 | -5.34 | -5.71 | 4.83 | -0.88 |
| 2qbs | SER216 | -0.18 | -3.39 | -3.57 | 3.02 | -0.55 |
| 2qbs | ALA217 | -0.23 | -2.81 | -3.04 | 2.66 | -0.38 |
| 2qbs | ILE219 | -0.18 | -2.47 | -2.65 | 1.99 | -0.66 |
| 2qbs | GLY220 | -0.69 | -7.02 | -7.71 | 4.88 | -2.82 |
| 2qbs | ARG221 | -1.13 | -47.54 | -48.67 | 42.13 | -6.53 |
| 2qbs | GLN262 | -0.50 | -2.03 | -2.53 | 1.88 | -0.66 |
| 2qbs | GLN266 | -0.10 | 10.22 | 10.12 | -13.51 | -3.38 |
