{"method": "X-RAY DIFFRACTION", "mutation_s_field": "F87M/L110M", "ec_number": "", "description": "They report the first crystal structure of human TTR in complex with Zn(2+) at pH 4.6-7.5. All four structures reveal three tetra-coordinated Zn(2+)-binding sites (ZBS 1-3) per monomer, plus a fourth site (ZBS 4) involving amino acid residues from a symmetry-related tetramer that is not visible in solution by NMR. Stability of the monomer of TTR decreases in the presence of Zn(2+), which is consistent with the tertiary structural perturbation provoked by Zn(2+) binding, tetramer stability is only marginally affected by Zn(2+). These data highlight structural and functional roles of Zn(2+) in TTR-related amyloidoses.", "ligstr": "ACT:A:C2 H3 O2 -1:59.04:ACETATE ION:CC(=O)[O-]:InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1:QTBSBXVTEAMEQO-UHFFFAOYSA-M;GOL:A:C3 H8 O3:92.09:GLYCEROL:C(C(CO)O)O:InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2:PEDCQBHIVMGVHV-UHFFFAOYSA-N;ZN:A:Zn 2:65.41:ZINC ION:[Zn+2]:InChI=1S/Zn/q+2:PTFCDOFLOPIGGS-UHFFFAOYSA-N;ACT:B:C2 H3 O2 -1:59.04:ACETATE ION:CC(=O)[O-]:InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1:QTBSBXVTEAMEQO-UHFFFAOYSA-M;GOL:B:C3 H8 O3:92.09:GLYCEROL:C(C(CO)O)O:InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2:PEDCQBHIVMGVHV-UHFFFAOYSA-N;ZN:B:Zn 2:65.41:ZINC ION:[Zn+2]:InChI=1S/Zn/q+2:PTFCDOFLOPIGGS-UHFFFAOYSA-N;ACT:C:C2 H3 O2 -1:59.04:ACETATE ION:CC(=O)[O-]:InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1:QTBSBXVTEAMEQO-UHFFFAOYSA-M;GOL:C:C3 H8 O3:92.09:GLYCEROL:C(C(CO)O)O:InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2:PEDCQBHIVMGVHV-UHFFFAOYSA-N;ZN:C:Zn 2:65.41:ZINC ION:[Zn+2]:InChI=1S/Zn/q+2:PTFCDOFLOPIGGS-UHFFFAOYSA-N;ACT:D:C2 H3 O2 -1:59.04:ACETATE ION:CC(=O)[O-]:InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1:QTBSBXVTEAMEQO-UHFFFAOYSA-M;GOL:D:C3 H8 O3:92.09:GLYCEROL:C(C(CO)O)O:InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2:PEDCQBHIVMGVHV-UHFFFAOYSA-N;ZN:D:Zn 2:65.41:ZINC ION:[Zn+2]:InChI=1S/Zn/q+2:PTFCDOFLOPIGGS-UHFFFAOYSA-N", "pmid": "20659897", "remarks": "Crystal structure of the F87M/L110M mutant of human transthyretin at pH 5.5", "amyloid_non_amyloid": "Amyloid", "type": "Aggregating complex", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1%%InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2%%InChI=1S/Zn/q+2%%InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1%%InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2%%InChI=1S/Zn/q+2%%InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1%%InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2%%InChI=1S/Zn/q+2%%InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1%%InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2%%InChI=1S/Zn/q+2", "resolution": "1.78", "species": "Homo sapiens", "secondary_structure": "GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPMHEHAEVVFTANDSGPRRYTIAAMLSPYSYSTTAVVTNPKE#CCCCCCCCCCCEEEEEEETTTTEECCSCEEEEEEECTTSCEEEEEEEECCTTSEECCCCCTTTCCSEEEEEEEECTTTTGGGTCCCSSSEEEEEEEECSSSCCEEEEEEEEETTEEEEEEEEECCCC&GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPMHEHAEVVFTANDSGPRRYTIAAMLSPYSYSTTAVVTNPKE#CCCCCCCCCCCEEEEEEETTTTEECCSCEEEEEEECTTSSEEEEEEEECCTTSEECCCCCTTTCCSEEEEEEEECTTTTGGGTCCCSSSEEEEEEEECTTSCCEEEEEEEEETTEEEEEEEEECCCC&GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPMHEHAEVVFTANDSGPRRYTIAAMLSPYSYSTTAVVTNPKE#CCCCCCCCCCCEEEEEEETTTTEECCSCEEEEEEECSSSSEEEEEEEECCTTSEECCCCCTTTCCSEEEEEEEECSSTTGGGTCCCSSSEEEEEEEECTTSCCEEEEEEEEETTEEEEEEEEECCCC&GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPMHEHAEVVFTANDSGPRRYTIAAMLSPYSYSTTAVVTNPKE#CCCCCCCCCCCEEEEEEETTTTEECCSCEEEEEEECSSSCEEEEEEEECCTTSEECCCCCTTTSCSEEEEEEEECTTTTGGGTCCCSSSEEEEEEEESTTSCCEEEEEEEEETTEEEEEEEEECCCC", "chain_id": "A%%A%%A%%B%%B%%B%%C%%C%%C%%D%%D%%D", "gene_names": "TTR, PALB", "r_value_free": "0.254", "pdb_id": "3GPS", "reference": "J Biol Chem. 2010 Oct 8;285(41):31731-41.", "keyword": "Transthyretin", "protein_name": "Transthyretin", "ligand_formula": "C2 H3 O2 -1%%C3 H8 O3%%Zn 2%%C2 H3 O2 -1%%C3 H8 O3%%Zn 2%%C2 H3 O2 -1%%C3 H8 O3%%Zn 2%%C2 H3 O2 -1%%C3 H8 O3%%Zn 2", "peptide_protein_sequence": "chain-ID A: GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPMHEHAEVVFTANDSGPRRYTIAAMLSPYSYSTTAVVTNPKE; chain-ID B: GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPMHEHAEVVFTANDSGPRRYTIAAMLSPYSYSTTAVVTNPKE; chain-ID C: GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPMHEHAEVVFTANDSGPRRYTIAAMLSPYSYSTTAVVTNPKE; chain-ID D: GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPMHEHAEVVFTANDSGPRRYTIAAMLSPYSYSTTAVVTNPKE", "entry": "S-0241", "length": "127", "uniprot_ac": "P02766", "author": "Palmieri, L.de.C., Lima, L.M., Freire, J.B., Bleicher, L., Polikarpov, I., Almeida, F.C., Foguel, D.", "ligand_smiles": "CC(=O)[O-]%%C(C(CO)O)O%%[Zn+2]%%CC(=O)[O-]%%C(C(CO)O)O%%[Zn+2]%%CC(=O)[O-]%%C(C(CO)O)O%%[Zn+2]%%CC(=O)[O-]%%C(C(CO)O)O%%[Zn+2]", "ligand_mw": "59.04%%92.09%%65.41%%59.04%%92.09%%65.41%%59.04%%92.09%%65.41%%59.04%%92.09%%65.41", "alternative_name": "ATTR, Prealbumin, TBPA", "ligand_name": "ACETATE ION%%GLYCEROL%%ZINC ION%%ACETATE ION%%GLYCEROL%%ZINC ION%%ACETATE ION%%GLYCEROL%%ZINC ION%%ACETATE ION%%GLYCEROL%%ZINC ION", "pdb_classification": "TRANSPORT PROTEIN", "global_stoichiometry": "Homo 4-mer - A4", "inchi_key": "QTBSBXVTEAMEQO-UHFFFAOYSA-M%%PEDCQBHIVMGVHV-UHFFFAOYSA-N%%PTFCDOFLOPIGGS-UHFFFAOYSA-N%%QTBSBXVTEAMEQO-UHFFFAOYSA-M%%PEDCQBHIVMGVHV-UHFFFAOYSA-N%%PTFCDOFLOPIGGS-UHFFFAOYSA-N%%QTBSBXVTEAMEQO-UHFFFAOYSA-M%%PEDCQBHIVMGVHV-UHFFFAOYSA-N%%PTFCDOFLOPIGGS-UHFFFAOYSA-N%%QTBSBXVTEAMEQO-UHFFFAOYSA-M%%PEDCQBHIVMGVHV-UHFFFAOYSA-N%%PTFCDOFLOPIGGS-UHFFFAOYSA-N", "ligand_id": "ACT%%GOL%%ZN%%ACT%%GOL%%ZN%%ACT%%GOL%%ZN%%ACT%%GOL%%ZN"}