Binding information for 1d6s_ligand_2_0.mol2(FDBF07659)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1d6s_ligand_2_0.mol2 | 1d6s | 0.590909 | -6.25 | C[C@H](N=C)C(=O)O | 7 |
Structure and binding mode of 1d6s_ligand_2_0.mol2(FDBF07659)
Important binding residues for 1d6s_ligand_2_0.mol2(FDBF07659)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1d6s | THR68 | -0.23 | -13.46 | -13.69 | 10.27 | -3.41 |
| 1d6s | ASN69 | -0.90 | -19.19 | -20.09 | 10.51 | -9.57 |
| 1d6s | GLY70 | -0.46 | -4.21 | -4.67 | 2.68 | -1.99 |
| 1d6s | ASN71 | -0.87 | -8.47 | -9.34 | 5.91 | -3.42 |
| 1d6s | THR72 | -0.65 | -5.86 | -6.51 | 4.47 | -2.04 |
| 1d6s | GLN142 | -0.38 | -24.93 | -25.31 | 20.55 | -4.76 |
| 1d6s | THR177 | -0.47 | -1.67 | -2.14 | 1.77 | -0.37 |
| 1d6s | ARG304 | -0.02 | -28.82 | -28.84 | 28.51 | -0.32 |
