{"method": "SOLUTION NMR", "mutation_s_field": "H6R", "ec_number": "", "description": "Interplay of histidine residues of the Alzheimer s disease ABeta peptide governs its Zn-induced oligomerization", "ligstr": "ACE:A:C2 H4 O:44.05:ACETYL GROUP:CC=O:InChI=1S/C2H4O/c1-2-3/h2H,1H3:IKHGUXGNUITLKF-UHFFFAOYSA-N;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;ACE:B:C2 H4 O:44.05:ACETYL GROUP:CC=O:InChI=1S/C2H4O/c1-2-3/h2H,1H3:IKHGUXGNUITLKF-UHFFFAOYSA-N;NH2:B:H2 N:16.02:AMINO GROUP:[NH2]:InChI=1/H3N/h1H3:QGZKDVFQNNGYKY-UHFFFAOYAF", "pmid": "", "remarks": "Zinc induced dimer of the metal binding domain 1-16 of human amyloid beta-peptide ", "amyloid_non_amyloid": "Amyloid", "type": "Aggregating complex", "inchi": "InChI=1S/C2H4O/c1-2-3/h2H,1H3%%InChI=1/H3N/h1H3%%InChI=1S/Zn/q+2%%InChI=1S/C2H4O/c1-2-3/h2H,1H3%%InChI=1/H3N/h1H3", "resolution": "", "species": "Homo sapiens", "secondary_structure": "XDAEFRRDSGYEVHHQKX#CCTTTCCSSSCCGGGCCC&XDAEFRRDSGYEVHHQKX#CCTTTCCSSSCCTTTCCC", "chain_id": "A%%A%%A%%B%%B", "gene_names": "", "r_value_free": "", "pdb_id": "2MGT", "reference": "", "keyword": "Amyloid beta A4 protein", "protein_name": "Amyloid-beta A4 protein", "ligand_formula": "C2 H4 O%%H2 N%%Zn 2%%C2 H4 O%%H2 N", "peptide_protein_sequence": "chain-ID A: XDAEFRRDSGYEVHHQKX; chain-ID B: XDAEFRRDSGYEVHHQKX", "entry": "S-0136", "length": "18", "uniprot_ac": "P05067", "author": "Istrate, A.N., Kozin, S.A., Zhokhov, S.S., Mantsyzov, A.B., Kechko, O.I., Pastore, A., Makarov, A.A., Polshakov, V.I.", "ligand_smiles": "CC=O%%[NH2]%%[Zn+2]%%CC=O%%[NH2]", "ligand_mw": "44.05%%16.02%%65.41%%44.05%%16.02", "alternative_name": "", "ligand_name": "ACETYL GROUP%%AMINO GROUP%%ZINC ION%%ACETYL GROUP%%AMINO GROUP", "pdb_classification": "PROTEIN FIBRIL", "global_stoichiometry": "Homo 2-mer - A2 ", "inchi_key": "IKHGUXGNUITLKF-UHFFFAOYSA-N%%QGZKDVFQNNGYKY-UHFFFAOYAF%%PTFCDOFLOPIGGS-UHFFFAOYSA-N%%IKHGUXGNUITLKF-UHFFFAOYSA-N%%QGZKDVFQNNGYKY-UHFFFAOYAF", "ligand_id": "ACE%%NH2%%ZN%%ACE%%NH2"}