Binding information for 3chs_ligand_3_1.mol2(FDBF01732)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3chs_ligand_3_1.mol2 | 3chs | 0.795455 | -7.68 | C(C(=O)Nc1ccccc1)C | 11 |
Structure and binding mode of 3chs_ligand_3_1.mol2(FDBF01732)
Important binding residues for 3chs_ligand_3_1.mol2(FDBF01732)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3chs | GLN136 | -2.46 | -2.17 | -4.63 | 2.95 | -1.68 |
| 3chs | ALA137 | -0.98 | -0.14 | -1.12 | 0.04 | -1.07 |
| 3chs | TYR267 | -1.59 | -1.29 | -2.88 | 1.59 | -1.29 |
| 3chs | MET270 | -0.63 | -0.36 | -0.99 | 0.29 | -0.70 |
| 3chs | TRP311 | -0.63 | 0.26 | -0.37 | 0.06 | -0.31 |
| 3chs | PHE314 | -1.12 | -0.55 | -1.67 | 0.84 | -0.83 |
| 3chs | PRO374 | -0.73 | -0.04 | -0.77 | 0.38 | -0.40 |
| 3chs | TYR378 | -2.37 | -1.80 | -4.17 | 2.05 | -2.12 |
