Binding information for 3chr_ligand_1_3.mol2(FDBF01315)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3chr_ligand_1_3.mol2 | 3chr | 1 | -6.96 | C(=O)Nc1ccccc1 | 9 |
Structure and binding mode of 3chr_ligand_1_3.mol2(FDBF01315)
Important binding residues for 3chr_ligand_1_3.mol2(FDBF01315)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3chr | GLN136 | -2.28 | -2.28 | -4.56 | 2.43 | -2.14 |
| 3chr | ALA137 | -0.87 | -0.09 | -0.96 | -0.00 | -0.96 |
| 3chr | TYR267 | -1.06 | -1.37 | -2.43 | 1.56 | -0.87 |
| 3chr | PHE314 | -0.96 | -0.55 | -1.51 | 0.86 | -0.65 |
| 3chr | PRO374 | -0.82 | 0.33 | -0.49 | -0.10 | -0.59 |
| 3chr | TYR378 | -1.96 | -1.75 | -3.71 | 1.70 | -2.01 |
