Binding information for 4qgi_ligand_3_167.mol2(FDBF00410)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4qgi_ligand_3_167.mol2 | 4qgi | 1 | -7.35 | [N@@H+]1(CC[C@@H]2CCCC[C@@H]2C1)C[C@@H](O)C | 14 |
Structure and binding mode of 4qgi_ligand_3_167.mol2(FDBF00410)
Important binding residues for 4qgi_ligand_3_167.mol2(FDBF00410)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4qgi | GLY27 | -0.71 | 0.13 | -0.58 | -1.38 | -1.96 |
| 4qgi | ALA28 | -0.59 | 0.77 | 0.18 | -0.58 | -0.39 |
| 4qgi | ILE50 | -0.36 | 0.08 | -0.28 | -0.08 | -0.36 |
| 4qgi | THR80 | -0.45 | 0.28 | -0.17 | -0.28 | -0.45 |
| 4qgi | PRO81 | -0.86 | 1.26 | 0.4 | -1.19 | -0.80 |
| 4qgi | VAL82 | -1.13 | -0.65 | -1.78 | 0.92 | -0.86 |
| 4qgi | ILE84 | -1.20 | 0.94 | -0.26 | -1.14 | -1.40 |
| 4qgi | GLY27 | -1.32 | -1.36 | -2.68 | 1.73 | -0.95 |
| 4qgi | ALA28 | -0.85 | 1.19 | 0.34 | -1.22 | -0.89 |
| 4qgi | ILE50 | -0.93 | 1.48 | 0.55 | -1.58 | -1.03 |
| 4qgi | ILE84 | -0.24 | 0.68 | 0.44 | -0.81 | -0.38 |
