Binding information for 3chq_ligand_3_31.mol2(FDBF01732)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3chq_ligand_3_31.mol2 | 3chq | 0.795455 | -7.57 | CCC(=O)Nc1ccccc1 | 11 |
Structure and binding mode of 3chq_ligand_3_31.mol2(FDBF01732)
Important binding residues for 3chq_ligand_3_31.mol2(FDBF01732)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3chq | GLN136 | -2.54 | -2.02 | -4.56 | 2.68 | -1.89 |
| 3chq | ALA137 | -0.84 | 0.01 | -0.83 | -0.04 | -0.87 |
| 3chq | TYR267 | -1.88 | -1.44 | -3.32 | 1.49 | -1.82 |
| 3chq | MET270 | -0.61 | -0.33 | -0.94 | 0.30 | -0.64 |
| 3chq | PHE314 | -1.04 | -0.57 | -1.61 | 0.77 | -0.84 |
| 3chq | PRO374 | -0.83 | 0.39 | -0.44 | -0.14 | -0.58 |
| 3chq | TYR378 | -2.36 | -1.85 | -4.21 | 2.24 | -1.97 |
