Binding information for 3chs_ligand_1_7.mol2(FDBF07622)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3chs_ligand_1_7.mol2 | 3chs | 0.514286 | -7.00 | c1(ccccc1)CO | 8 |
Structure and binding mode of 3chs_ligand_1_7.mol2(FDBF07622)
Important binding residues for 3chs_ligand_1_7.mol2(FDBF07622)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3chs | PHE314 | -1.16 | -0.16 | -1.32 | -0.07 | -1.39 |
| 3chs | VAL367 | -0.81 | -0.09 | -0.9 | 0.13 | -0.77 |
| 3chs | LEU369 | -0.80 | -0.30 | -1.1 | 0.46 | -0.65 |
| 3chs | VAL376 | -0.08 | -0.05 | -0.13 | -0.17 | -0.31 |
| 3chs | ALA377 | -0.70 | -1.09 | -1.79 | 0.21 | -1.58 |
| 3chs | TYR378 | -1.12 | 0.11 | -1.01 | 0.30 | -0.72 |
| 3chs | VAL381 | -0.19 | 0.00 | -0.19 | -0.24 | -0.42 |
| 3chs | PRO382 | -1.04 | -0.27 | -1.31 | 0.22 | -1.10 |
