Binding information for 1d6s_ligand_1_1.mol2(FDBF00047)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1d6s_ligand_1_1.mol2 | 1d6s | 1 | -6.22 | CCC(=O)O | 5 |
Structure and binding mode of 1d6s_ligand_1_1.mol2(FDBF00047)
Important binding residues for 1d6s_ligand_1_1.mol2(FDBF00047)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1d6s | THR68 | -0.19 | -13.94 | -14.13 | 10.39 | -3.74 |
| 1d6s | ASN69 | -0.53 | -18.77 | -19.3 | 10.19 | -9.11 |
| 1d6s | GLY70 | -0.44 | -4.06 | -4.5 | 2.58 | -1.92 |
| 1d6s | ASN71 | -0.71 | -7.46 | -8.17 | 5.19 | -2.97 |
| 1d6s | THR72 | -0.48 | -6.18 | -6.66 | 4.79 | -1.87 |
| 1d6s | GLN142 | -0.34 | -25.22 | -25.56 | 20.72 | -4.84 |
| 1d6s | THR177 | -0.38 | -1.95 | -2.33 | 2.01 | -0.32 |
| 1d6s | ARG304 | -0.01 | -27.89 | -27.9 | 27.58 | -0.32 |
