Binding information for 4qgi_ligand_5_358.mol2(FDBF02783)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4qgi_ligand_5_358.mol2 | 4qgi | 1 | -6.19 | C(C)C(=O)NC[C@H](O)C | 9 |
Structure and binding mode of 4qgi_ligand_5_358.mol2(FDBF02783)
Important binding residues for 4qgi_ligand_5_358.mol2(FDBF02783)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4qgi | GLY27 | -1.04 | -1.90 | -2.94 | 0.48 | -2.47 |
| 4qgi | ILE47 | -0.30 | 0.06 | -0.24 | -0.09 | -0.33 |
| 4qgi | GLY49 | -0.48 | -1.31 | -1.79 | 1.00 | -0.79 |
| 4qgi | ILE84 | -0.53 | -0.03 | -0.56 | -0.10 | -0.66 |
| 4qgi | GLY27 | -0.52 | 0.15 | -0.37 | -0.75 | -1.13 |
| 4qgi | ALA28 | -0.52 | 0.12 | -0.4 | -0.08 | -0.48 |
| 4qgi | ILE50 | -0.99 | -0.87 | -1.86 | 0.74 | -1.12 |
| 4qgi | ILE84 | -0.24 | 0.15 | -0.09 | -0.28 | -0.37 |
