Binding information for 4qgi_ligand_3_219.mol2(FDBF00402)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4qgi_ligand_3_219.mol2 | 4qgi | 1 | -8.33 | [N@@H+]1([C@@H](C[C@@H]2CCCC[C@@H]2C1)C(=O)NC(C)(C)C)C | 18 |
Structure and binding mode of 4qgi_ligand_3_219.mol2(FDBF00402)
Important binding residues for 4qgi_ligand_3_219.mol2(FDBF00402)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4qgi | ILE50 | -1.23 | -0.32 | -1.55 | 0.18 | -1.37 |
| 4qgi | THR80 | -0.45 | 0.27 | -0.18 | -0.25 | -0.43 |
| 4qgi | PRO81 | -0.87 | 1.14 | 0.27 | -1.06 | -0.79 |
| 4qgi | VAL82 | -1.14 | -0.59 | -1.73 | 0.88 | -0.85 |
| 4qgi | ILE84 | -1.12 | 1.03 | -0.09 | -1.13 | -1.22 |
| 4qgi | GLY27 | -1.26 | -1.65 | -2.91 | 2.53 | -0.38 |
| 4qgi | ALA28 | -1.56 | 1.98 | 0.42 | -1.09 | -0.68 |
| 4qgi | VAL32 | -0.64 | -0.14 | -0.78 | 0.12 | -0.65 |
| 4qgi | ILE50 | -1.00 | 0.80 | -0.2 | -0.80 | -1.01 |
| 4qgi | ILE84 | -0.67 | 0.51 | -0.16 | -0.52 | -0.68 |
