Binding information for 2xui_ligand_1_11.mol2(FDBF00570)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2xui_ligand_1_11.mol2 | 2xui | 1 | -8.04 | c1(c2ccccc2nc2ccccc12)N | 15 |
Structure and binding mode of 2xui_ligand_1_11.mol2(FDBF00570)
Important binding residues for 2xui_ligand_1_11.mol2(FDBF00570)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2xui | THR83 | -0.50 | -0.05 | -0.55 | 0.16 | -0.39 |
| 2xui | TRP86 | -4.68 | 0.56 | -4.12 | 1.43 | -2.69 |
| 2xui | GLY121 | -0.59 | -0.46 | -1.05 | 0.30 | -0.75 |
| 2xui | ALA337 | -0.55 | -0.23 | -0.78 | 0.18 | -0.60 |
| 2xui | TRP439 | -0.71 | -0.30 | -1.01 | 0.65 | -0.35 |
| 2xui | GLY448 | -0.52 | 0.08 | -0.44 | 0.06 | -0.38 |
