Binding information for 3d1y_ligand_3_233.mol2(FDBF00410)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3d1y_ligand_3_233.mol2 | 3d1y | 1 | -7.32 | C[C@H](O)C[N@H+]1CC[C@@H]2CCCC[C@@H]2C1 | 14 |
Structure and binding mode of 3d1y_ligand_3_233.mol2(FDBF00410)
Important binding residues for 3d1y_ligand_3_233.mol2(FDBF00410)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3d1y | GLY27 | -0.73 | 0.09 | -0.64 | -1.33 | -1.96 |
| 3d1y | ALA28 | -0.60 | 0.75 | 0.15 | -0.49 | -0.34 |
| 3d1y | THR80 | -0.48 | 0.31 | -0.17 | -0.30 | -0.46 |
| 3d1y | VAL82 | -1.27 | -0.61 | -1.88 | 0.88 | -0.99 |
| 3d1y | ILE84 | -1.19 | 0.91 | -0.28 | -1.12 | -1.40 |
| 3d1y | GLY127 | -1.33 | -1.13 | -2.46 | 1.60 | -0.86 |
| 3d1y | ALA128 | -0.83 | 1.02 | 0.19 | -1.10 | -0.91 |
| 3d1y | ILE150 | -1.78 | 1.24 | -0.54 | -1.38 | -1.93 |
| 3d1y | ILE184 | -0.23 | 0.74 | 0.51 | -0.87 | -0.35 |
