Binding information for 4qgi_ligand_2_63.mol2(FDBF00665)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4qgi_ligand_2_63.mol2 | 4qgi | 0.921053 | -7.02 | [N@@H+]1([C@@H](C[C@@H]2CCCC[C@@H]2C1)C(=O)N)C | 14 |
Structure and binding mode of 4qgi_ligand_2_63.mol2(FDBF00665)
Important binding residues for 4qgi_ligand_2_63.mol2(FDBF00665)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4qgi | ILE50 | -0.73 | -0.39 | -1.12 | 0.14 | -0.98 |
| 4qgi | THR80 | -0.45 | 0.28 | -0.17 | -0.27 | -0.44 |
| 4qgi | PRO81 | -0.86 | 1.18 | 0.32 | -1.10 | -0.78 |
| 4qgi | VAL82 | -1.14 | -0.61 | -1.75 | 0.89 | -0.85 |
| 4qgi | ILE84 | -1.11 | 1.05 | -0.06 | -1.16 | -1.21 |
| 4qgi | GLY27 | -1.20 | -1.78 | -2.98 | 2.64 | -0.34 |
| 4qgi | ALA28 | -1.07 | 2.03 | 0.96 | -1.40 | -0.44 |
| 4qgi | THR48 | -0.68 | -2.40 | -3.08 | 2.73 | -0.35 |
| 4qgi | ILE50 | -0.96 | 0.86 | -0.1 | -0.93 | -1.03 |
