Binding information for 1q7a_ligand_3_5.mol2(FDBF05055)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1q7a_ligand_3_5.mol2 | 1q7a | 0.457627 | -7.26 | C([C@H]1C(=O)N(NC1=O)c1ccccc1)C | 15 |
Structure and binding mode of 1q7a_ligand_3_5.mol2(FDBF05055)
Important binding residues for 1q7a_ligand_3_5.mol2(FDBF05055)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1q7a | LEU2 | -1.19 | 0.04 | -1.15 | 0.15 | -1.00 |
| 1q7a | ILE9 | -0.35 | 0.02 | -0.33 | -0.03 | -0.35 |
| 1q7a | ILE18 | -0.33 | -0.09 | -0.42 | 0.02 | -0.40 |
| 1q7a | TYR21 | -0.47 | -0.23 | -0.7 | 0.36 | -0.35 |
| 1q7a | SER22 | -0.56 | -0.55 | -1.11 | 0.49 | -0.62 |
| 1q7a | GLY29 | -1.13 | -1.15 | -2.28 | 1.52 | -0.77 |
| 1q7a | TRP30 | -0.63 | -0.05 | -0.68 | 0.14 | -0.54 |
| 1q7a | PRO59 | -0.36 | 0.00 | -0.36 | -0.02 | -0.38 |
