Binding information for 2chm_ligand_3_82.mol2(FDBF05813)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2chm_ligand_3_82.mol2 | 2chm | 0.666667 | -6.07 | C(=C\C)/CO | 5 |
Structure and binding mode of 2chm_ligand_3_82.mol2(FDBF05813)
Important binding residues for 2chm_ligand_3_82.mol2(FDBF05813)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2chm | ALA779 | -0.63 | 0.19 | -0.44 | 0.07 | -0.38 |
| 2chm | VAL782 | -0.99 | -0.30 | -1.29 | -0.24 | -1.53 |
| 2chm | ALA783 | -1.02 | -0.07 | -1.09 | 0.13 | -0.96 |
| 2chm | PHE786 | -0.56 | -0.05 | -0.61 | 0.21 | -0.40 |
| 2chm | ILE813 | -0.79 | -0.05 | -0.84 | 0.09 | -0.75 |
| 2chm | MET816 | -0.40 | 0.17 | -0.23 | -0.10 | -0.33 |
| 2chm | GLN817 | -0.92 | -1.85 | -2.77 | 1.94 | -0.82 |
