Binding information for 2aux_ligand_3_64.mol2(FDBF05618)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2aux_ligand_3_64.mol2 | 2aux | 0.727273 | -5.60 | CNC(=O)OCC | 7 |
Structure and binding mode of 2aux_ligand_3_64.mol2(FDBF05618)
Important binding residues for 2aux_ligand_3_64.mol2(FDBF05618)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2aux | TRP26 | -0.73 | -1.20 | -1.93 | 0.98 | -0.95 |
| 2aux | GLY65 | -0.68 | -1.95 | -2.63 | 1.00 | -1.64 |
| 2aux | ASN161 | -0.62 | -2.99 | -3.61 | 2.25 | -1.36 |
| 2aux | HIS162 | -0.93 | -0.41 | -1.34 | 0.56 | -0.79 |
