Binding information for 3chs_ligand_2_2.mol2(FDBF04103)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3chs_ligand_2_2.mol2 | 3chs | 1 | -7.46 | CC(=O)Nc1ccccc1 | 10 |
Structure and binding mode of 3chs_ligand_2_2.mol2(FDBF04103)
Important binding residues for 3chs_ligand_2_2.mol2(FDBF04103)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3chs | GLN136 | -2.34 | -2.19 | -4.53 | 2.77 | -1.76 |
| 3chs | ALA137 | -0.97 | -0.13 | -1.1 | 0.04 | -1.07 |
| 3chs | TYR267 | -1.05 | -1.34 | -2.39 | 1.55 | -0.84 |
| 3chs | MET270 | -0.45 | -0.37 | -0.82 | 0.27 | -0.55 |
| 3chs | PHE314 | -1.09 | -0.54 | -1.63 | 0.83 | -0.80 |
| 3chs | PRO374 | -0.73 | -0.04 | -0.77 | 0.38 | -0.40 |
| 3chs | TYR378 | -2.16 | -1.81 | -3.97 | 1.88 | -2.09 |
