Binding information for 1ida_ligand_5_2568.mol2(FDBF00210)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1ida_ligand_5_2568.mol2 | 1ida | 0.45122 | -6.31 | C([N@H+]1CC[C@@H](CC1)SC)[C@H](C)O | 12 |
Structure and binding mode of 1ida_ligand_5_2568.mol2(FDBF00210)
Important binding residues for 1ida_ligand_5_2568.mol2(FDBF00210)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1ida | GLY27 | -1.05 | -0.90 | -1.95 | 1.06 | -0.88 |
| 1ida | ALA28 | -0.84 | 1.51 | 0.67 | -1.52 | -0.85 |
| 1ida | ILE50 | -1.28 | 1.42 | 0.14 | -1.58 | -1.44 |
| 1ida | ILE84 | -0.20 | 0.70 | 0.5 | -0.83 | -0.33 |
| 1ida | GLY27 | -0.74 | -0.06 | -0.8 | -0.92 | -1.72 |
| 1ida | ALA28 | -0.53 | 0.80 | 0.27 | -0.61 | -0.34 |
| 1ida | ILE50 | -0.30 | 0.06 | -0.24 | -0.11 | -0.35 |
| 1ida | ILE82 | -0.80 | -0.30 | -1.1 | 0.30 | -0.81 |
| 1ida | ILE84 | -0.58 | 0.78 | 0.2 | -0.94 | -0.73 |
