Binding information for 1cgl_ligand_3_341.mol2(FDBF01687)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1cgl_ligand_3_341.mol2 | 1cgl | 1 | -5.94 | CC[NH2+][C@@H](C(=O)O)C | 8 |
Structure and binding mode of 1cgl_ligand_3_341.mol2(FDBF01687)
Important binding residues for 1cgl_ligand_3_341.mol2(FDBF01687)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1cgl | ALA182 | -0.55 | -3.55 | -4.1 | 3.28 | -0.82 |
| 1cgl | HIS183 | -0.68 | -1.22 | -1.9 | 1.37 | -0.52 |
| 1cgl | HIS218 | -0.92 | -1.12 | -2.04 | 1.69 | -0.35 |
| 1cgl | GLU219 | -1.04 | -5.73 | -6.77 | 5.50 | -1.26 |
| 1cgl | HIS222 | -0.71 | 0.01 | -0.7 | 0.25 | -0.45 |
| 1cgl | HIS228 | -0.63 | 0.60 | -0.03 | -0.56 | -0.59 |
