Binding information for 3chq_ligand_2_15.mol2(FDBF04103)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3chq_ligand_2_15.mol2 | 3chq | 1 | -7.36 | CC(=O)Nc1ccccc1 | 10 |
Structure and binding mode of 3chq_ligand_2_15.mol2(FDBF04103)
Important binding residues for 3chq_ligand_2_15.mol2(FDBF04103)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3chq | GLN136 | -2.45 | -2.06 | -4.51 | 2.55 | -1.96 |
| 3chq | ALA137 | -0.83 | 0.02 | -0.81 | -0.05 | -0.87 |
| 3chq | TYR267 | -1.55 | -1.54 | -3.09 | 1.52 | -1.57 |
| 3chq | MET270 | -0.46 | -0.33 | -0.79 | 0.26 | -0.53 |
| 3chq | PHE314 | -1.01 | -0.57 | -1.58 | 0.76 | -0.82 |
| 3chq | PRO374 | -0.83 | 0.39 | -0.44 | -0.14 | -0.58 |
| 3chq | TYR378 | -2.16 | -1.93 | -4.09 | 2.03 | -2.06 |
