Binding information for 2q8s_ligand_3_21.mol2(FDBF00206)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2q8s_ligand_3_21.mol2 | 2q8s | 0.790698 | -7.26 | Cc1ccc(CCC(=O)O)cc1 | 12 |
Structure and binding mode of 2q8s_ligand_3_21.mol2(FDBF00206)
Important binding residues for 2q8s_ligand_3_21.mol2(FDBF00206)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2q8s | CYS285 | -2.04 | -0.46 | -2.5 | 1.51 | -0.99 |
| 2q8s | ARG288 | -0.97 | -15.97 | -16.94 | 15.45 | -1.48 |
| 2q8s | HIS323 | 0.09 | 8.90 | 8.99 | -12.47 | -3.48 |
| 2q8s | ILE326 | -0.79 | -19.25 | -20.04 | 19.01 | -1.04 |
| 2q8s | LEU330 | -0.68 | 12.78 | 12.1 | -12.57 | -0.46 |
| 2q8s | LYS367 | -0.31 | -37.47 | -37.78 | 36.98 | -0.80 |
| 2q8s | HIS449 | -0.14 | -24.33 | -24.47 | 23.67 | -0.80 |
