Binding information for 2qbr_ligand_frag_3.mol2(FDBF00004)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2qbr_ligand_frag_3.mol2 | 2qbr | 1 | -5.95 | CC(=O)O | 4 |
Structure and binding mode of 2qbr_ligand_frag_3.mol2(FDBF00004)
Important binding residues for 2qbr_ligand_frag_3.mol2(FDBF00004)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2qbr | ASP181 | -0.66 | 17.76 | 17.1 | -19.16 | -2.05 |
| 2qbr | PHE182 | -0.91 | -6.49 | -7.4 | 4.34 | -3.05 |
| 2qbr | CYS215 | -0.35 | -5.39 | -5.74 | 4.80 | -0.94 |
| 2qbr | ILE219 | -0.16 | -2.28 | -2.44 | 1.86 | -0.57 |
| 2qbr | GLY220 | -0.65 | -6.82 | -7.47 | 4.73 | -2.74 |
| 2qbr | ARG221 | -1.07 | -46.88 | -47.95 | 41.42 | -6.53 |
| 2qbr | GLN262 | -0.39 | -2.48 | -2.87 | 2.39 | -0.49 |
| 2qbr | GLN266 | -0.32 | 10.60 | 10.28 | -13.15 | -2.87 |
