Binding information for 1d4y_ligand_2_19.mol2(FDBF00456)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1d4y_ligand_2_19.mol2 | 1d4y | 0.947368 | -6.43 | C(C)C[C@@H]1OC(=O)C[C@H](C1)O | 11 |
Structure and binding mode of 1d4y_ligand_2_19.mol2(FDBF00456)
Important binding residues for 1d4y_ligand_2_19.mol2(FDBF00456)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1d4y | GLY27 | -0.31 | 0.30 | -0.01 | -1.21 | -1.22 |
| 1d4y | GLY49 | -0.45 | -1.92 | -2.37 | 1.35 | -1.02 |
| 1d4y | ILE50 | -1.33 | -1.01 | -2.34 | 0.05 | -2.28 |
| 1d4y | ILE84 | -0.38 | 0.21 | -0.17 | -0.31 | -0.48 |
| 1d4y | GLY27 | -0.75 | 0.18 | -0.57 | -0.23 | -0.80 |
| 1d4y | ALA28 | -0.98 | 0.13 | -0.85 | -0.01 | -0.85 |
| 1d4y | GLY49 | -0.88 | -1.95 | -2.83 | 1.31 | -1.53 |
| 1d4y | ILE50 | -1.01 | -2.51 | -3.52 | 1.58 | -1.93 |
| 1d4y | ILE84 | -0.59 | -0.62 | -1.21 | 0.87 | -0.34 |
