Binding information for 1d4y_ligand_3_45.mol2(FDBF00456)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1d4y_ligand_3_45.mol2 | 1d4y | 0.947368 | -6.75 | C(C)C[C@]1(C)OC(=O)C[C@H](C1)O | 12 |
Structure and binding mode of 1d4y_ligand_3_45.mol2(FDBF00456)
Important binding residues for 1d4y_ligand_3_45.mol2(FDBF00456)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1d4y | GLY27 | -0.32 | 0.28 | -0.04 | -1.19 | -1.23 |
| 1d4y | GLY49 | -0.46 | -1.95 | -2.41 | 1.36 | -1.05 |
| 1d4y | ILE50 | -1.40 | -1.06 | -2.46 | 0.07 | -2.39 |
| 1d4y | ILE84 | -0.50 | 0.21 | -0.29 | -0.31 | -0.59 |
| 1d4y | GLY27 | -0.81 | 0.17 | -0.64 | -0.20 | -0.84 |
| 1d4y | ALA28 | -1.04 | 0.12 | -0.92 | 0.02 | -0.90 |
| 1d4y | GLY49 | -0.76 | -1.90 | -2.66 | 1.37 | -1.29 |
| 1d4y | ILE50 | -1.30 | -2.55 | -3.85 | 1.61 | -2.23 |
| 1d4y | ILE84 | -0.60 | -0.56 | -1.16 | 0.81 | -0.35 |
