Binding information for 1q7a_ligand_2_3.mol2(FDBF05055)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1q7a_ligand_2_3.mol2 | 1q7a | 0.422414 | -7.07 | C[C@H]1C(=O)N(NC1=O)c1ccccc1 | 14 |
Structure and binding mode of 1q7a_ligand_2_3.mol2(FDBF05055)
Important binding residues for 1q7a_ligand_2_3.mol2(FDBF05055)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1q7a | LEU2 | -1.06 | 0.07 | -0.99 | 0.09 | -0.91 |
| 1q7a | SER22 | -0.48 | -0.53 | -1.01 | 0.45 | -0.55 |
| 1q7a | GLY29 | -1.12 | -1.15 | -2.27 | 1.51 | -0.75 |
| 1q7a | TRP30 | -0.63 | -0.06 | -0.69 | 0.14 | -0.54 |
| 1q7a | PRO59 | -0.36 | 0.01 | -0.35 | -0.03 | -0.38 |
