Binding information for 3chq_ligand_1_3.mol2(FDBF04096)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3chq_ligand_1_3.mol2 | 3chq | 1 | -6.92 | N(C=O)c1ccccc1 | 9 |
Structure and binding mode of 3chq_ligand_1_3.mol2(FDBF04096)
Important binding residues for 3chq_ligand_1_3.mol2(FDBF04096)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3chq | GLN136 | -2.15 | -2.23 | -4.38 | 2.45 | -1.93 |
| 3chq | ALA137 | -0.82 | 0.02 | -0.8 | -0.04 | -0.84 |
| 3chq | TYR267 | -1.15 | -1.47 | -2.62 | 1.57 | -1.05 |
| 3chq | PHE314 | -0.98 | -0.56 | -1.54 | 0.77 | -0.77 |
| 3chq | PRO374 | -0.83 | 0.40 | -0.43 | -0.15 | -0.58 |
| 3chq | TYR378 | -1.98 | -1.84 | -3.82 | 1.86 | -1.96 |
