Binding information for 1qpf_ligand_3_80.mol2(FDBF02171)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1qpf_ligand_3_80.mol2 | 1qpf | 0.833333 | -5.51 | C1[C@@H](C[C@H]2[C@@H](C1)[NH2+]CC2)O[C@@H]1CCCC[C@H]1OC | 18 |
Structure and binding mode of 1qpf_ligand_3_80.mol2(FDBF02171)
Important binding residues for 1qpf_ligand_3_80.mol2(FDBF02171)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1qpf | ILE256 | -0.55 | 0.06 | -0.49 | -0.07 | -0.56 |
