Binding information for 3chs_ligand_3_52.mol2(FDBF00215)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3chs_ligand_3_52.mol2 | 3chs | 1 | -7.01 | O(c1ccccc1)CCO | 10 |
Structure and binding mode of 3chs_ligand_3_52.mol2(FDBF00215)
Important binding residues for 3chs_ligand_3_52.mol2(FDBF00215)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3chs | GLN136 | -1.25 | -0.83 | -2.08 | 0.61 | -1.47 |
| 3chs | ALA137 | -1.01 | -0.25 | -1.26 | 0.17 | -1.09 |
| 3chs | TRP311 | -1.20 | -0.17 | -1.37 | 0.65 | -0.72 |
| 3chs | PHE314 | -1.54 | -0.14 | -1.68 | 0.55 | -1.13 |
| 3chs | LEU369 | -0.58 | 0.47 | -0.11 | -0.33 | -0.44 |
| 3chs | PRO374 | -1.05 | -2.57 | -3.62 | 1.98 | -1.65 |
| 3chs | VAL376 | -0.11 | -0.11 | -0.22 | -0.09 | -0.32 |
| 3chs | ALA377 | -0.43 | -0.54 | -0.97 | -0.62 | -1.60 |
| 3chs | TYR378 | -2.31 | 0.28 | -2.03 | 0.20 | -1.83 |
