Binding information for 1d4y_ligand_3_46.mol2(FDBF00456)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1d4y_ligand_3_46.mol2 | 1d4y | 0.947368 | -6.59 | CC[C@]1(OC(=O)C[C@H](C1)O)C | 11 |
Structure and binding mode of 1d4y_ligand_3_46.mol2(FDBF00456)
Important binding residues for 1d4y_ligand_3_46.mol2(FDBF00456)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1d4y | GLY27 | -0.31 | 0.28 | -0.03 | -1.18 | -1.21 |
| 1d4y | GLY49 | -0.45 | -1.95 | -2.4 | 1.38 | -1.02 |
| 1d4y | ILE50 | -1.29 | -1.10 | -2.39 | 0.09 | -2.30 |
| 1d4y | VAL82 | -0.35 | 0.05 | -0.3 | -0.04 | -0.34 |
| 1d4y | ILE84 | -0.62 | 0.21 | -0.41 | -0.30 | -0.71 |
| 1d4y | GLY27 | -0.92 | 0.14 | -0.78 | 0.01 | -0.77 |
| 1d4y | ALA28 | -0.79 | 0.10 | -0.69 | 0.03 | -0.66 |
| 1d4y | GLY49 | -0.28 | -1.79 | -2.07 | 1.46 | -0.62 |
| 1d4y | ILE50 | -1.35 | -2.60 | -3.95 | 1.65 | -2.30 |
