Binding information for 1q7a_ligand_1_0.mol2(FDBF05055)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1q7a_ligand_1_0.mol2 | 1q7a | 0.426087 | -6.74 | N1(C(=O)CC(=O)N1)c1ccccc1 | 13 |
Structure and binding mode of 1q7a_ligand_1_0.mol2(FDBF05055)
Important binding residues for 1q7a_ligand_1_0.mol2(FDBF05055)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1q7a | LEU2 | -0.85 | 0.11 | -0.74 | 0.00 | -0.74 |
| 1q7a | PHE5 | -0.71 | -0.02 | -0.73 | 0.16 | -0.58 |
| 1q7a | SER22 | -0.44 | -0.53 | -0.97 | 0.44 | -0.53 |
| 1q7a | GLY29 | -1.09 | -1.17 | -2.26 | 1.52 | -0.73 |
| 1q7a | TRP30 | -0.62 | -0.08 | -0.7 | 0.17 | -0.53 |
| 1q7a | PRO59 | -0.35 | 0.04 | -0.31 | -0.06 | -0.38 |
