Binding information for 5er1_ligand_3_207.mol2(FDBF07661)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5er1_ligand_3_207.mol2 | 5er1 | 0.64 | -6.01 | [C@H]([NH]=C)(C(C)C)C(=O)N | 9 |
Structure and binding mode of 5er1_ligand_3_207.mol2(FDBF07661)
Important binding residues for 5er1_ligand_3_207.mol2(FDBF07661)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5er1 | ASP32 | -0.31 | -34.94 | -35.25 | 34.88 | -0.37 |
| 5er1 | GLY34 | -0.86 | -4.51 | -5.37 | 3.85 | -1.52 |
| 5er1 | GLY76 | -0.52 | 1.44 | 0.92 | -1.53 | -0.62 |
| 5er1 | PHE189 | -0.88 | -15.51 | -16.39 | 15.54 | -0.85 |
| 5er1 | ASP215 | -0.87 | -41.93 | -42.8 | 42.11 | -0.69 |
| 5er1 | THR218 | -0.33 | 0.21 | -0.12 | -0.35 | -0.47 |
| 5er1 | ILE299 | -0.36 | -0.00 | -0.36 | 0.02 | -0.35 |
| 5er1 | ILE301 | -0.65 | 0.83 | 0.18 | -0.89 | -0.70 |
