Binding information for 1cgl_ligand_3_274.mol2(FDBF01686)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1cgl_ligand_3_274.mol2 | 1cgl | 1 | -5.73 | CC[C@@H]([NH2+]C)C(=O)O | 8 |
Structure and binding mode of 1cgl_ligand_3_274.mol2(FDBF01686)
Important binding residues for 1cgl_ligand_3_274.mol2(FDBF01686)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1cgl | ALA182 | -0.53 | -3.60 | -4.13 | 3.36 | -0.77 |
| 1cgl | HIS183 | -0.81 | -1.27 | -2.08 | 1.46 | -0.62 |
| 1cgl | GLU219 | -0.78 | -5.60 | -6.38 | 4.76 | -1.63 |
| 1cgl | HIS222 | -0.70 | 0.05 | -0.65 | 0.22 | -0.43 |
| 1cgl | HIS228 | -0.64 | 0.70 | 0.06 | -0.66 | -0.60 |
