Binding information for 2x2r_ligand_3_0.mol2(FDBF01026)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2x2r_ligand_3_0.mol2 | 2x2r | 1 | -7.08 | C(C)[C@@H](S)c1ccccc1 | 10 |
Structure and binding mode of 2x2r_ligand_3_0.mol2(FDBF01026)
Important binding residues for 2x2r_ligand_3_0.mol2(FDBF01026)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2x2r | GLU118 | -0.52 | 0.39 | -0.13 | -0.19 | -0.33 |
| 2x2r | ILE136 | -0.73 | 0.23 | -0.5 | -0.24 | -0.75 |
| 2x2r | PRO137 | -0.68 | 0.15 | -0.53 | 0.02 | -0.51 |
| 2x2r | TYR211 | -0.87 | -0.06 | -0.93 | 0.36 | -0.58 |
| 2x2r | LEU214 | -2.18 | -0.64 | -2.82 | 0.47 | -2.35 |
| 2x2r | GLU215 | -0.87 | -0.31 | -1.18 | 0.66 | -0.52 |
| 2x2r | ALA218 | -0.49 | 0.17 | -0.32 | -0.24 | -0.55 |
| 2x2r | ARG221 | -0.35 | -1.24 | -1.59 | 0.74 | -0.85 |
