Binding information for 2chm_ligand_3_69.mol2(FDBF01190)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2chm_ligand_3_69.mol2 | 2chm | 0.862745 | -6.58 | CCOc1ccccn1 | 9 |
Structure and binding mode of 2chm_ligand_3_69.mol2(FDBF01190)
Important binding residues for 2chm_ligand_3_69.mol2(FDBF01190)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2chm | ILE768 | -0.52 | 0.10 | -0.42 | -0.14 | -0.56 |
| 2chm | ILE778 | -0.39 | 0.27 | -0.12 | -0.23 | -0.35 |
| 2chm | ALA779 | -1.10 | -0.65 | -1.75 | 0.28 | -1.47 |
| 2chm | VAL782 | -1.74 | -0.45 | -2.19 | -0.26 | -2.44 |
| 2chm | ALA783 | -0.60 | 0.03 | -0.57 | 0.06 | -0.51 |
| 2chm | LEU804 | -0.33 | 0.02 | -0.31 | -0.03 | -0.35 |
| 2chm | ILE813 | -0.78 | 0.12 | -0.66 | -0.08 | -0.75 |
| 2chm | GLN817 | -1.82 | -0.22 | -2.04 | 1.33 | -0.70 |
| 2chm | PHE820 | -0.68 | -0.20 | -0.88 | 0.28 | -0.60 |
