Binding information for 1q7a_ligand_2_9.mol2(FDBF03022)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1q7a_ligand_2_9.mol2 | 1q7a | 0.25 | -5.99 | C([C@H]1C(=O)N=NC1=O)C | 9 |
Structure and binding mode of 1q7a_ligand_2_9.mol2(FDBF03022)
Important binding residues for 1q7a_ligand_2_9.mol2(FDBF03022)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1q7a | LEU2 | -1.02 | -0.12 | -1.14 | 0.18 | -0.96 |
| 1q7a | ILE9 | -0.34 | 0.10 | -0.24 | -0.10 | -0.35 |
| 1q7a | ILE18 | -0.32 | -0.07 | -0.39 | 0.00 | -0.39 |
| 1q7a | TYR21 | -0.47 | -0.31 | -0.78 | 0.46 | -0.32 |
| 1q7a | SER22 | -0.56 | -0.31 | -0.87 | 0.30 | -0.57 |
| 1q7a | GLY29 | -0.99 | -0.42 | -1.41 | 0.64 | -0.77 |
