Binding information for 4qgi_ligand_5_470.mol2(FDBF02391)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4qgi_ligand_5_470.mol2 | 4qgi | 1 | -6.36 | CC(=O)N[C@H]([C@H](O)C)C | 9 |
Structure and binding mode of 4qgi_ligand_5_470.mol2(FDBF02391)
Important binding residues for 4qgi_ligand_5_470.mol2(FDBF02391)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4qgi | GLY27 | -1.26 | -1.84 | -3.1 | 0.48 | -2.62 |
| 4qgi | ALA28 | -1.28 | 0.65 | -0.63 | 0.07 | -0.56 |
| 4qgi | GLY49 | -0.40 | -1.25 | -1.65 | 0.93 | -0.73 |
| 4qgi | ILE50 | -0.41 | 0.24 | -0.17 | -0.20 | -0.37 |
| 4qgi | ILE84 | -0.39 | -0.03 | -0.42 | -0.12 | -0.54 |
| 4qgi | GLY27 | -0.55 | 0.12 | -0.43 | -0.86 | -1.29 |
| 4qgi | ALA28 | -0.56 | 0.13 | -0.43 | -0.10 | -0.53 |
| 4qgi | ILE50 | -0.73 | -0.85 | -1.58 | 0.73 | -0.85 |
| 4qgi | ILE84 | -0.55 | 0.16 | -0.39 | -0.34 | -0.73 |
