Binding information for 5er1_ligand_1_13.mol2(FDBF03589)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5er1_ligand_1_13.mol2 | 5er1 | 1 | -5.07 | C[NH]=C | 3 |
Structure and binding mode of 5er1_ligand_1_13.mol2(FDBF03589)
Important binding residues for 5er1_ligand_1_13.mol2(FDBF03589)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5er1 | ASP32 | -0.25 | -34.24 | -34.49 | 34.04 | -0.45 |
| 5er1 | ASP37 | -0.01 | -29.56 | -29.57 | 29.26 | -0.31 |
| 5er1 | PHE189 | -0.24 | -14.79 | -15.03 | 14.59 | -0.43 |
| 5er1 | ASP215 | -0.47 | -41.81 | -42.28 | 40.66 | -1.63 |
| 5er1 | THR218 | -0.15 | 0.16 | 0.01 | -0.33 | -0.32 |
