Binding information for 1d4y_ligand_2_0.mol2(FDBF00456)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1d4y_ligand_2_0.mol2 | 1d4y | 0.947368 | -6.43 | C[C@@H]1[C@H](C[C@@H](C)OC1=O)O | 10 |
Structure and binding mode of 1d4y_ligand_2_0.mol2(FDBF00456)
Important binding residues for 1d4y_ligand_2_0.mol2(FDBF00456)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1d4y | GLY27 | -0.37 | 0.19 | -0.18 | -1.14 | -1.33 |
| 1d4y | ALA28 | -0.41 | 0.18 | -0.23 | -0.11 | -0.34 |
| 1d4y | GLY49 | -0.61 | -1.91 | -2.52 | 1.34 | -1.19 |
| 1d4y | ILE50 | -1.25 | -1.18 | -2.43 | 0.13 | -2.29 |
| 1d4y | ILE84 | -0.50 | 0.21 | -0.29 | -0.32 | -0.60 |
| 1d4y | GLY27 | -0.58 | 0.14 | -0.44 | -0.31 | -0.75 |
| 1d4y | ALA28 | -0.50 | 0.01 | -0.49 | -0.03 | -0.51 |
| 1d4y | GLY49 | -0.62 | -1.78 | -2.4 | 1.35 | -1.05 |
| 1d4y | ILE50 | -1.34 | -2.54 | -3.88 | 1.60 | -2.29 |
