Binding information for 2qbp_ligand_frag_3.mol2(FDBF00004)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2qbp_ligand_frag_3.mol2 | 2qbp | 1 | -5.93 | CC(=O)O | 4 |
Structure and binding mode of 2qbp_ligand_frag_3.mol2(FDBF00004)
Important binding residues for 2qbp_ligand_frag_3.mol2(FDBF00004)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2qbp | ASP181 | -0.60 | 18.22 | 17.62 | -19.26 | -1.64 |
| 2qbp | PHE182 | -1.41 | -5.44 | -6.85 | 4.37 | -2.49 |
| 2qbp | CYS215 | -0.37 | -6.07 | -6.44 | 5.11 | -1.33 |
| 2qbp | SER216 | -0.14 | -3.33 | -3.47 | 3.00 | -0.47 |
| 2qbp | ILE219 | -0.14 | -2.16 | -2.3 | 1.82 | -0.48 |
| 2qbp | GLY220 | -0.66 | -6.73 | -7.39 | 4.61 | -2.78 |
| 2qbp | ARG221 | -1.30 | -47.81 | -49.11 | 42.03 | -7.07 |
| 2qbp | GLN262 | -0.47 | -2.81 | -3.28 | 2.63 | -0.65 |
| 2qbp | GLN266 | -0.22 | 10.16 | 9.94 | -13.41 | -3.47 |
