Binding information for 3chr_ligand_3_15.mol2(FDBF01732)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3chr_ligand_3_15.mol2 | 3chr | 0.795455 | -7.62 | CCC(=O)Nc1ccccc1 | 11 |
Structure and binding mode of 3chr_ligand_3_15.mol2(FDBF01732)
Important binding residues for 3chr_ligand_3_15.mol2(FDBF01732)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3chr | GLN136 | -2.77 | -2.14 | -4.91 | 2.85 | -2.05 |
| 3chr | ALA137 | -0.89 | -0.10 | -0.99 | -0.00 | -0.99 |
| 3chr | TYR267 | -1.89 | -1.35 | -3.24 | 1.55 | -1.69 |
| 3chr | MET270 | -0.68 | -0.31 | -0.99 | 0.25 | -0.74 |
| 3chr | PHE314 | -1.02 | -0.56 | -1.58 | 0.86 | -0.72 |
| 3chr | PRO374 | -0.83 | 0.33 | -0.5 | -0.09 | -0.59 |
| 3chr | TYR378 | -2.26 | -1.79 | -4.05 | 1.87 | -2.18 |
