Binding information for 2w05_ligand_2_7.mol2(FDBF06919)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2w05_ligand_2_7.mol2 | 2w05 | 0.727273 | -7.47 | c1nc(ncc1)Nc1ccccc1 | 13 |
Structure and binding mode of 2w05_ligand_2_7.mol2(FDBF06919)
Important binding residues for 2w05_ligand_2_7.mol2(FDBF06919)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2w05 | ILE10 | -1.71 | -0.71 | -2.42 | 0.16 | -2.25 |
| 2w05 | VAL18 | -0.50 | -0.09 | -0.59 | -0.18 | -0.78 |
| 2w05 | ALA31 | -0.96 | -0.33 | -1.29 | 0.24 | -1.06 |
| 2w05 | PHE80 | -0.71 | 0.17 | -0.54 | -0.20 | -0.75 |
| 2w05 | PHE82 | -1.70 | -1.30 | -3 | 0.63 | -2.37 |
| 2w05 | LEU83 | -1.12 | -4.14 | -5.26 | 2.39 | -2.87 |
| 2w05 | HIS84 | -0.90 | -0.41 | -1.31 | 0.73 | -0.58 |
| 2w05 | GLN85 | -0.98 | -0.25 | -1.23 | 0.26 | -0.97 |
| 2w05 | LEU134 | -1.45 | -0.22 | -1.67 | -0.02 | -1.68 |
