Binding information for 2fgu_ligand_3_285.mol2(FDBF00402)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2fgu_ligand_3_285.mol2 | 2fgu | 1 | -8.29 | C(=O)(NC(C)(C)C)[C@H]1[N@@H+](C[C@@H]2[C@H](C1)CCCC2)C | 18 |
Structure and binding mode of 2fgu_ligand_3_285.mol2(FDBF00402)
Important binding residues for 2fgu_ligand_3_285.mol2(FDBF00402)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2fgu | GLY27 | -0.13 | 1.12 | 0.99 | -1.31 | -0.32 |
| 2fgu | ILE50 | -1.49 | -0.36 | -1.85 | 0.22 | -1.63 |
| 2fgu | VAL82 | -1.02 | -0.26 | -1.28 | 0.54 | -0.74 |
| 2fgu | GLY27 | -1.37 | -1.29 | -2.66 | 2.25 | -0.41 |
| 2fgu | ALA28 | -1.27 | 1.93 | 0.66 | -0.99 | -0.33 |
| 2fgu | VAL32 | -0.76 | -0.19 | -0.95 | 0.17 | -0.78 |
| 2fgu | ILE47 | -0.81 | 1.02 | 0.21 | -0.91 | -0.70 |
| 2fgu | GLY49 | -1.34 | 0.88 | -0.46 | 0.13 | -0.33 |
| 2fgu | ILE50 | -1.66 | 0.84 | -0.82 | -0.89 | -1.72 |
| 2fgu | ILE84 | -0.73 | 0.54 | -0.19 | -0.55 | -0.74 |
