Binding information for 3cho_ligand_1_3.mol2(FDBF04096)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3cho_ligand_1_3.mol2 | 3cho | 1 | -6.92 | N(C=O)c1ccccc1 | 9 |
Structure and binding mode of 3cho_ligand_1_3.mol2(FDBF04096)
Important binding residues for 3cho_ligand_1_3.mol2(FDBF04096)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3cho | GLN136 | -2.45 | -2.23 | -4.68 | 2.36 | -2.33 |
| 3cho | ALA137 | -0.93 | 0.08 | -0.85 | 0.05 | -0.80 |
| 3cho | TYR267 | -1.44 | -1.48 | -2.92 | 1.86 | -1.06 |
| 3cho | MET270 | -0.29 | -0.37 | -0.66 | 0.35 | -0.31 |
| 3cho | PHE314 | -0.84 | -0.52 | -1.36 | 0.72 | -0.64 |
| 3cho | PRO374 | -0.62 | 0.34 | -0.28 | -0.23 | -0.51 |
| 3cho | TYR378 | -1.98 | -0.62 | -2.6 | 1.18 | -1.42 |
