Binding information for 4qgi_ligand_6_518.mol2(FDBF02786)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4qgi_ligand_6_518.mol2 | 4qgi | 1 | -6.54 | C[C@@H](O)[C@@H](NC(=O)CC)C | 10 |
Structure and binding mode of 4qgi_ligand_6_518.mol2(FDBF02786)
Important binding residues for 4qgi_ligand_6_518.mol2(FDBF02786)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4qgi | GLY27 | -1.28 | -1.84 | -3.12 | 0.47 | -2.65 |
| 4qgi | ALA28 | -1.12 | 0.66 | -0.46 | 0.11 | -0.34 |
| 4qgi | ILE47 | -0.30 | 0.05 | -0.25 | -0.09 | -0.34 |
| 4qgi | GLY49 | -0.51 | -1.31 | -1.82 | 1.00 | -0.82 |
| 4qgi | ILE50 | -0.43 | 0.23 | -0.2 | -0.18 | -0.38 |
| 4qgi | ILE84 | -0.54 | -0.04 | -0.58 | -0.11 | -0.68 |
| 4qgi | GLY27 | -0.55 | 0.11 | -0.44 | -0.86 | -1.30 |
| 4qgi | ALA28 | -0.56 | 0.13 | -0.43 | -0.10 | -0.53 |
| 4qgi | ILE50 | -1.00 | -0.86 | -1.86 | 0.74 | -1.13 |
| 4qgi | ILE84 | -0.55 | 0.15 | -0.4 | -0.34 | -0.73 |
