Binding information for 3chs_ligand_1_3.mol2(FDBF04096)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3chs_ligand_1_3.mol2 | 3chs | 1 | -7.02 | O=CNc1ccccc1 | 9 |
Structure and binding mode of 3chs_ligand_1_3.mol2(FDBF04096)
Important binding residues for 3chs_ligand_1_3.mol2(FDBF04096)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3chs | GLN136 | -1.98 | -2.36 | -4.34 | 2.65 | -1.69 |
| 3chs | ALA137 | -0.96 | -0.13 | -1.09 | 0.05 | -1.04 |
| 3chs | TYR267 | -1.10 | -1.21 | -2.31 | 1.54 | -0.76 |
| 3chs | PHE314 | -1.06 | -0.53 | -1.59 | 0.84 | -0.76 |
| 3chs | PRO374 | -0.73 | -0.04 | -0.77 | 0.37 | -0.41 |
| 3chs | TYR378 | -2.01 | -1.74 | -3.75 | 1.77 | -1.98 |
