Binding information for 1cea_ligand_3_3.mol2(FDBF00030)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1cea_ligand_3_3.mol2 | 1cea | 1 | -6.14 | C(CC[NH3+])C | 5 |
Structure and binding mode of 1cea_ligand_3_3.mol2(FDBF00030)
Important binding residues for 1cea_ligand_3_3.mol2(FDBF00030)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1cea | PHE35 | -0.56 | -14.54 | -15.1 | 14.67 | -0.42 |
| 1cea | ASP54 | -0.17 | -50.41 | -50.58 | 46.74 | -3.84 |
| 1cea | ASP56 | -0.05 | -42.47 | -42.52 | 37.47 | -5.04 |
| 1cea | TRP61 | -1.73 | -0.16 | -1.89 | -0.21 | -2.10 |
| 1cea | TYR71 | -1.49 | 0.12 | -1.37 | -0.09 | -1.45 |
| 1cea | THR12 | -0.04 | -5.44 | -5.48 | 3.84 | -1.64 |
