Binding information for 1d4y_ligand_1_2.mol2(FDBF00462)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1d4y_ligand_1_2.mol2 | 1d4y | 0.888889 | -6.14 | O1[C@H](C[C@@H](CC1=O)O)C | 9 |
Structure and binding mode of 1d4y_ligand_1_2.mol2(FDBF00462)
Important binding residues for 1d4y_ligand_1_2.mol2(FDBF00462)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1d4y | GLY27 | -0.30 | 0.30 | 0 | -1.19 | -1.19 |
| 1d4y | GLY49 | -0.43 | -1.90 | -2.33 | 1.32 | -1.01 |
| 1d4y | ILE50 | -1.18 | -1.01 | -2.19 | 0.05 | -2.15 |
| 1d4y | ILE84 | -0.37 | 0.22 | -0.15 | -0.31 | -0.46 |
| 1d4y | GLY27 | -0.68 | 0.16 | -0.52 | -0.21 | -0.72 |
| 1d4y | ALA28 | -0.65 | 0.13 | -0.52 | -0.04 | -0.56 |
| 1d4y | GLY49 | -0.78 | -1.90 | -2.68 | 1.30 | -1.38 |
| 1d4y | ILE50 | -0.95 | -2.50 | -3.45 | 1.58 | -1.87 |
