Binding information for 4qnu_ligand_3_31.mol2(FDBF06778)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4qnu_ligand_3_31.mol2 | 4qnu | 0.174603 | -5.55 | [S](C)(CC(=O)O)C | 7 |
Structure and binding mode of 4qnu_ligand_3_31.mol2(FDBF06778)
Important binding residues for 4qnu_ligand_3_31.mol2(FDBF06778)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4qnu | LYS91 | 0.88 | -13.70 | -12.82 | 11.28 | -1.54 |
| 4qnu | GLY197 | -1.05 | -2.98 | -4.03 | 3.63 | -0.41 |
| 4qnu | VAL198 | -0.40 | -0.16 | -0.56 | 0.06 | -0.49 |
| 4qnu | TYR200 | -0.80 | -4.02 | -4.82 | 4.24 | -0.58 |
| 4qnu | ARG315 | 0.22 | -14.75 | -14.53 | 10.42 | -4.11 |
