{"method": "SOLUTION NMR", "mutation_s_field": "D7H", "ec_number": "", "description": "Mutations and modifications in the metal binding domain 1-16 of ABeta peptide crucially affect its zinc-induced oligomerization by changing intermolecular zinc mediated interface. The 3D structure of this interface appearing in a range of ABeta species is a prospective drug target for disease modifying therapy. The interaction of zinc ions with ABeta fragments 1-7 and 1-10 carrying familial Taiwanese mutation D7H was studied. Zinc ions induce formation of a stable homodimer formed by the two peptide chains fastened by two zinc ions and stacking interactions of imidazole rings. A binuclear zinc interaction fold in the dimer structure was discovered.", "ligstr": "NH2:A:H2 N:16.02:AMINO GROUP:[NH2]:InChI=1/H3N/h1H3:QGZKDVFQNNGYKY-UHFFFAOYAF;ZN:A:Zn 2:65.41:ZINC ION:[Zn+2]:InChI=1S/Zn/q+2:PTFCDOFLOPIGGS-UHFFFAOYSA-N;NH2:B:H2 N:16.02:AMINO GROUP:[NH2]:InChI=1/H3N/h1H3:QGZKDVFQNNGYKY-UHFFFAOYAF", "pmid": "28570778", "remarks": "Zinc bound dimer of the fragment of human amyloid-beta peptide with Alzheimer's disease pathogenic Taiwanese mutation D7H", "amyloid_non_amyloid": "Amyloid", "type": "Peptide", "inchi": "InChI=1/H3N/h1H3%%InChI=1S/Zn/q+2%%InChI=1/H3N/h1H3", "resolution": "", "species": "Homo sapiens", "secondary_structure": "DAEFRHHSGYX#CCHHHHSCCCC&DAEFRHHSGYX#CCHHHHSCCCC", "chain_id": "A%%A%%B", "gene_names": "", "r_value_free": "", "pdb_id": "5LFY", "reference": "Angew Chem Int Ed Engl. 2017 Sep 18;56(39):11734-11739.", "keyword": "Amyloid beta A4 protein", "protein_name": "Amyloid-beta A4 protein", "ligand_formula": "H2 N%%Zn 2%%H2 N", "peptide_protein_sequence": "chain-ID A: DAEFRHHSGYX; chain-ID B: DAEFRHHSGYX", "entry": "S-0443", "length": "11", "uniprot_ac": "P05067", "author": "Polshakov, V.I., Mantsyzov, A.B., Kozin, S.A., Adzhubei, A.A., Zhokhov, S.S., van Beek, W., Kulikova, A.A., Indeykina, M.I., Mitkevich, V.A., Makarov, A.A.", "ligand_smiles": "[NH2]%%[Zn+2]%%[NH2]", "ligand_mw": "16.02%%65.41%%16.02", "alternative_name": "", "ligand_name": "AMINO GROUP%%ZINC ION%%AMINO GROUP", "pdb_classification": "STRUCTURAL PROTEIN", "global_stoichiometry": "Homo 2-mer -A2", "inchi_key": "QGZKDVFQNNGYKY-UHFFFAOYAF%%PTFCDOFLOPIGGS-UHFFFAOYSA-N%%QGZKDVFQNNGYKY-UHFFFAOYAF", "ligand_id": "NH2%%ZN%%NH2"}