Binding information for 1udu_ligand_frag_1.mol2(FDBF07116)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1udu_ligand_frag_1.mol2 | 1udu | 0.804348 | -6.81 | c1ccc2OCOc2c1 | 9 |
Structure and binding mode of 1udu_ligand_frag_1.mol2(FDBF07116)
Important binding residues for 1udu_ligand_frag_1.mol2(FDBF07116)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1udu | VAL782 | -0.93 | -0.12 | -1.05 | -0.19 | -1.23 |
| 1udu | PHE786 | -1.56 | -0.04 | -1.6 | 0.21 | -1.38 |
| 1udu | PHE787 | -0.59 | -0.27 | -0.86 | 0.29 | -0.56 |
| 1udu | LEU804 | -1.51 | -0.53 | -2.04 | 0.48 | -1.57 |
| 1udu | ILE813 | -1.11 | -0.60 | -1.71 | 0.31 | -1.40 |
| 1udu | GLN817 | -1.41 | -0.68 | -2.09 | 0.87 | -1.22 |
