Binding information for 1d4y_ligand_1_0.mol2(FDBF00462)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1d4y_ligand_1_0.mol2 | 1d4y | 0.941176 | -6.10 | C[C@@H]1[C@H](CCOC1=O)O | 9 |
Structure and binding mode of 1d4y_ligand_1_0.mol2(FDBF00462)
Important binding residues for 1d4y_ligand_1_0.mol2(FDBF00462)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1d4y | GLY27 | -0.37 | 0.20 | -0.17 | -1.15 | -1.31 |
| 1d4y | ALA28 | -0.40 | 0.17 | -0.23 | -0.10 | -0.34 |
| 1d4y | GLY49 | -0.60 | -1.88 | -2.48 | 1.31 | -1.18 |
| 1d4y | ILE50 | -1.16 | -1.08 | -2.24 | 0.06 | -2.18 |
| 1d4y | ILE84 | -0.38 | 0.21 | -0.17 | -0.31 | -0.48 |
| 1d4y | GLY27 | -0.52 | 0.20 | -0.32 | -0.39 | -0.71 |
| 1d4y | ALA28 | -0.47 | 0.06 | -0.41 | -0.08 | -0.49 |
| 1d4y | GLY49 | -0.71 | -1.90 | -2.61 | 1.26 | -1.35 |
| 1d4y | ILE50 | -1.07 | -2.46 | -3.53 | 1.55 | -1.98 |
