Binding information for 1ida_ligand_1_3.mol2(FDBF02775)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1ida_ligand_1_3.mol2 | 1ida | 1 | -6.38 | C(=O)(N)c1nc2c(cc1)cccc2 | 13 |
Structure and binding mode of 1ida_ligand_1_3.mol2(FDBF02775)
Important binding residues for 1ida_ligand_1_3.mol2(FDBF02775)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1ida | PRO81 | -1.14 | -0.15 | -1.29 | 0.02 | -1.27 |
| 1ida | ILE82 | -0.86 | -0.00 | -0.86 | -0.04 | -0.91 |
| 1ida | ALA28 | -0.53 | -1.64 | -2.17 | 0.73 | -1.44 |
| 1ida | ASP29 | -0.73 | -0.94 | -1.67 | 0.28 | -1.39 |
| 1ida | GLY49 | -0.78 | -0.43 | -1.21 | 0.58 | -0.64 |
| 1ida | PHE53 | -0.38 | -0.07 | -0.45 | 0.08 | -0.37 |
