Binding information for 2wxo_ligand_3_0.mol2(FDBF02615)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2wxo_ligand_3_0.mol2 | 2wxo | 0.810811 | -6.53 | O(C)c1cc(N)cc(OC)c1 | 11 |
Structure and binding mode of 2wxo_ligand_3_0.mol2(FDBF02615)
Important binding residues for 2wxo_ligand_3_0.mol2(FDBF02615)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2wxo | MET752 | -0.52 | -0.05 | -0.57 | -0.00 | -0.58 |
| 2wxo | TRP760 | -0.68 | 0.25 | -0.43 | 0.01 | -0.41 |
| 2wxo | ILE777 | -0.86 | -1.39 | -2.25 | 1.45 | -0.80 |
| 2wxo | TYR813 | -0.71 | -0.66 | -1.37 | 0.72 | -0.65 |
| 2wxo | ILE825 | -0.66 | 0.27 | -0.39 | -0.49 | -0.87 |
| 2wxo | VAL827 | -1.41 | -1.09 | -2.5 | 0.23 | -2.27 |
| 2wxo | VAL828 | -1.32 | -0.75 | -2.07 | 0.81 | -1.27 |
| 2wxo | MET900 | -1.01 | 0.53 | -0.48 | 0.05 | -0.44 |
| 2wxo | PHE908 | -0.75 | -0.31 | -1.06 | 0.51 | -0.55 |
| 2wxo | ILE910 | -1.17 | 0.23 | -0.94 | -0.34 | -1.28 |
