Binding information for 1ec1_ligand_3_965.mol2(FDBF00039)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1ec1_ligand_3_965.mol2 | 1ec1 | 1 | -6.62 | C(=O)N[C@@H](C(C)C)C(=O)NC | 11 |
Structure and binding mode of 1ec1_ligand_3_965.mol2(FDBF00039)
Important binding residues for 1ec1_ligand_3_965.mol2(FDBF00039)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1ec1 | ARG8 | -0.53 | 0.04 | -0.49 | 0.14 | -0.35 |
| 1ec1 | ILE50 | -0.76 | -0.25 | -1.01 | 0.02 | -0.99 |
| 1ec1 | GLY127 | -0.77 | -0.86 | -1.63 | 0.96 | -0.67 |
| 1ec1 | ALA128 | -1.42 | -1.23 | -2.65 | 0.61 | -2.03 |
| 1ec1 | ASP129 | -1.31 | -0.17 | -1.48 | 0.39 | -1.10 |
| 1ec1 | ILE147 | -0.74 | 0.59 | -0.15 | -0.35 | -0.51 |
| 1ec1 | GLY148 | -0.66 | -3.20 | -3.86 | 2.44 | -1.42 |
| 1ec1 | GLY149 | -0.38 | -1.99 | -2.37 | 1.29 | -1.09 |
| 1ec1 | ILE184 | -0.52 | 0.03 | -0.49 | -0.02 | -0.52 |
