Binding information for 2qbq_ligand_frag_3.mol2(FDBF00004)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2qbq_ligand_frag_3.mol2 | 2qbq | 1 | -5.98 | CC(=O)O | 4 |
Structure and binding mode of 2qbq_ligand_frag_3.mol2(FDBF00004)
Important binding residues for 2qbq_ligand_frag_3.mol2(FDBF00004)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2qbq | ASP181 | -0.66 | 18.16 | 17.5 | -19.46 | -1.96 |
| 2qbq | PHE182 | -1.19 | -6.09 | -7.28 | 4.47 | -2.81 |
| 2qbq | CYS215 | -0.38 | -6.07 | -6.45 | 5.14 | -1.31 |
| 2qbq | SER216 | -0.14 | -3.96 | -4.1 | 3.69 | -0.41 |
| 2qbq | ILE219 | -0.15 | -2.29 | -2.44 | 1.88 | -0.56 |
| 2qbq | GLY220 | -0.65 | -6.92 | -7.57 | 4.70 | -2.87 |
| 2qbq | ARG221 | -1.10 | -46.92 | -48.02 | 41.52 | -6.50 |
| 2qbq | GLN262 | -0.44 | -2.72 | -3.16 | 2.53 | -0.63 |
| 2qbq | GLN266 | -0.28 | 10.60 | 10.32 | -13.63 | -3.31 |
