Binding information for 3d1y_ligand_3_285.mol2(FDBF00402)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3d1y_ligand_3_285.mol2 | 3d1y | 1 | -8.31 | C(C)(C)(C)NC(=O)[C@H]1[N@H+](C)C[C@@H]2[C@H](C1)CCCC2 | 18 |
Structure and binding mode of 3d1y_ligand_3_285.mol2(FDBF00402)
Important binding residues for 3d1y_ligand_3_285.mol2(FDBF00402)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3d1y | ILE50 | -1.45 | -0.34 | -1.79 | 0.24 | -1.55 |
| 3d1y | THR80 | -0.48 | 0.30 | -0.18 | -0.28 | -0.46 |
| 3d1y | VAL82 | -1.27 | -0.53 | -1.8 | 0.84 | -0.97 |
| 3d1y | ILE84 | -1.09 | 0.99 | -0.1 | -1.09 | -1.19 |
| 3d1y | ALA128 | -1.59 | 1.79 | 0.2 | -1.05 | -0.85 |
| 3d1y | VAL132 | -0.69 | -13.87 | -14.56 | 13.97 | -0.58 |
| 3d1y | ILE147 | -0.71 | 1.25 | 0.54 | -1.09 | -0.56 |
| 3d1y | GLY149 | -1.37 | 0.53 | -0.84 | 0.40 | -0.45 |
| 3d1y | ILE150 | -1.83 | 0.60 | -1.23 | -0.68 | -1.91 |
| 3d1y | ILE184 | -0.72 | 0.58 | -0.14 | -0.60 | -0.74 |
