Binding information for 1d6s_ligand_2_7.mol2(FDBF00179)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1d6s_ligand_2_7.mol2 | 1d6s | 1 | -6.35 | C(C)CC(=O)O | 6 |
Structure and binding mode of 1d6s_ligand_2_7.mol2(FDBF00179)
Important binding residues for 1d6s_ligand_2_7.mol2(FDBF00179)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1d6s | THR68 | -0.23 | -13.96 | -14.19 | 10.35 | -3.84 |
| 1d6s | ASN69 | -0.30 | -18.83 | -19.13 | 10.21 | -8.91 |
| 1d6s | GLY70 | -0.46 | -4.00 | -4.46 | 2.56 | -1.89 |
| 1d6s | ASN71 | -0.73 | -7.45 | -8.18 | 5.21 | -2.96 |
| 1d6s | THR72 | -0.51 | -6.23 | -6.74 | 4.80 | -1.93 |
| 1d6s | MET119 | -0.32 | 0.06 | -0.26 | -0.07 | -0.33 |
| 1d6s | GLN142 | -0.40 | -25.34 | -25.74 | 20.84 | -4.91 |
| 1d6s | THR177 | -0.46 | -1.96 | -2.42 | 2.03 | -0.39 |
| 1d6s | ARG304 | -0.01 | -27.92 | -27.93 | 27.63 | -0.31 |
