Binding information for 1idb_ligand_2_46.mol2(FDBF00669)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1idb_ligand_2_46.mol2 | 1idb | 0.972222 | -6.08 | C[N@H+]1[C@@H](CCCC1)C(=O)N | 10 |
Structure and binding mode of 1idb_ligand_2_46.mol2(FDBF00669)
Important binding residues for 1idb_ligand_2_46.mol2(FDBF00669)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1idb | ALA28 | -1.09 | 1.82 | 0.73 | -1.41 | -0.68 |
| 1idb | ILE50 | -0.67 | 0.73 | 0.06 | -0.81 | -0.75 |
| 1idb | ILE50 | -0.77 | -0.20 | -0.97 | -0.04 | -1.00 |
| 1idb | ILE82 | -0.56 | -0.22 | -0.78 | 0.25 | -0.53 |
| 1idb | ILE84 | -0.69 | 0.97 | 0.28 | -1.08 | -0.80 |
