Binding information for 2xup_ligand_1_11.mol2(FDBF00570)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2xup_ligand_1_11.mol2 | 2xup | 1 | -8.03 | Nc1c2ccccc2nc2ccccc12 | 15 |
Structure and binding mode of 2xup_ligand_1_11.mol2(FDBF00570)
Important binding residues for 2xup_ligand_1_11.mol2(FDBF00570)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2xup | THR83 | -0.45 | 0.01 | -0.44 | 0.09 | -0.35 |
| 2xup | MET85 | -0.17 | -0.03 | -0.2 | -0.11 | -0.31 |
| 2xup | TRP86 | -4.46 | 1.13 | -3.33 | 0.85 | -2.48 |
| 2xup | GLY121 | -0.55 | -0.41 | -0.96 | 0.31 | -0.64 |
| 2xup | ALA337 | -0.54 | -0.21 | -0.75 | 0.17 | -0.57 |
| 2xup | TRP439 | -0.70 | -0.23 | -0.93 | 0.61 | -0.31 |
| 2xup | GLY448 | -0.65 | -0.00 | -0.65 | 0.12 | -0.54 |
