Binding information for 1d4y_ligand_3_0.mol2(FDBF00462)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1d4y_ligand_3_0.mol2 | 1d4y | 0.842105 | -6.75 | C[C@@H]1[C@H](CC(C)(OC1=O)C)O | 11 |
Structure and binding mode of 1d4y_ligand_3_0.mol2(FDBF00462)
Important binding residues for 1d4y_ligand_3_0.mol2(FDBF00462)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1d4y | GLY27 | -0.38 | 0.19 | -0.19 | -1.15 | -1.34 |
| 1d4y | ALA28 | -0.41 | 0.17 | -0.24 | -0.09 | -0.34 |
| 1d4y | GLY49 | -0.62 | -1.94 | -2.56 | 1.38 | -1.18 |
| 1d4y | ILE50 | -1.37 | -1.16 | -2.53 | 0.10 | -2.43 |
| 1d4y | ILE84 | -0.52 | 0.21 | -0.31 | -0.31 | -0.61 |
| 1d4y | GLY27 | -0.75 | 0.12 | -0.63 | -0.19 | -0.82 |
| 1d4y | ALA28 | -0.76 | 0.11 | -0.65 | 0.00 | -0.65 |
| 1d4y | GLY49 | -0.70 | -1.87 | -2.57 | 1.42 | -1.15 |
| 1d4y | ILE50 | -1.37 | -2.57 | -3.94 | 1.63 | -2.31 |
