Binding information for 1d4y_ligand_1_1.mol2(FDBF00462)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1d4y_ligand_1_1.mol2 | 1d4y | 0.888889 | -6.14 | C[C@H]1OC(=O)C[C@H](C1)O | 9 |
Structure and binding mode of 1d4y_ligand_1_1.mol2(FDBF00462)
Important binding residues for 1d4y_ligand_1_1.mol2(FDBF00462)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1d4y | GLY27 | -0.30 | 0.28 | -0.02 | -1.16 | -1.19 |
| 1d4y | GLY49 | -0.44 | -1.92 | -2.36 | 1.32 | -1.03 |
| 1d4y | ILE50 | -1.13 | -1.10 | -2.23 | 0.11 | -2.12 |
| 1d4y | ILE84 | -0.47 | 0.22 | -0.25 | -0.31 | -0.57 |
| 1d4y | GLY27 | -0.57 | 0.17 | -0.4 | -0.28 | -0.69 |
| 1d4y | ALA28 | -0.49 | 0.02 | -0.47 | -0.04 | -0.50 |
| 1d4y | GLY49 | -0.60 | -1.76 | -2.36 | 1.33 | -1.03 |
| 1d4y | ILE50 | -1.21 | -2.54 | -3.75 | 1.59 | -2.16 |
