Binding information for 2uyw_ligand_3_0.mol2(FDBF00062)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2uyw_ligand_3_0.mol2 | 2uyw | 1 | -6.54 | CCCCC(=O)O | 7 |
Structure and binding mode of 2uyw_ligand_3_0.mol2(FDBF00062)
Important binding residues for 2uyw_ligand_3_0.mol2(FDBF00062)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2uyw | THR37 | -0.78 | -1.51 | -2.29 | 1.45 | -0.85 |
| 2uyw | SER40 | -1.09 | -8.24 | -9.33 | 6.02 | -3.31 |
| 2uyw | LEU41 | -0.68 | -8.50 | -9.18 | 4.84 | -4.34 |
| 2uyw | ILE46 | -0.12 | -19.66 | -19.78 | 19.42 | -0.36 |
| 2uyw | TRP69 | -2.41 | 0.09 | -2.32 | 0.86 | -1.46 |
| 2uyw | PHE71 | -0.99 | -0.91 | -1.9 | 1.07 | -0.83 |
| 2uyw | SER72 | -0.02 | -10.65 | -10.67 | 9.78 | -0.89 |
| 2uyw | SER74 | -0.43 | -10.18 | -10.61 | 9.02 | -1.60 |
| 2uyw | LEU98 | -0.96 | -1.04 | -2 | 0.86 | -1.14 |
