Binding information for 2x2r_ligand_3_15.mol2(FDBF01026)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2x2r_ligand_3_15.mol2 | 2x2r | 1 | -7.18 | c1(ccccc1)[C@H](CC)S | 10 |
Structure and binding mode of 2x2r_ligand_3_15.mol2(FDBF01026)
Important binding residues for 2x2r_ligand_3_15.mol2(FDBF01026)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2x2r | ARG119 | -1.64 | -0.88 | -2.52 | 0.79 | -1.72 |
| 2x2r | TRP127 | -1.05 | -0.39 | -1.44 | 0.71 | -0.74 |
| 2x2r | ALA133 | -0.75 | -0.27 | -1.02 | -0.03 | -1.05 |
| 2x2r | PRO137 | -0.85 | -0.27 | -1.12 | 0.23 | -0.89 |
| 2x2r | TYR211 | -1.50 | -0.19 | -1.69 | 0.56 | -1.14 |
| 2x2r | LEU214 | -1.19 | 0.17 | -1.02 | -0.02 | -1.05 |
| 2x2r | GLU215 | -0.69 | -0.38 | -1.07 | 0.61 | -0.47 |
| 2x2r | ALA218 | -0.33 | 0.15 | -0.18 | -0.20 | -0.38 |
