{"global_stoichiometry": "Homo 4-mer - A4 ", "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;EDO:A:C2 H6 O2:62.07:1,2-ETHANEDIOL:C(CO)O:InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2:LYCAIKOWRPUZTN-UHFFFAOYSA-N;PEG:A:C4 H10 O3:106.12:DI(HYDROXYETHYL)ETHER:C(COCCO)O:InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2:MTHSVFCYNBDYFN-UHFFFAOYSA-N;RE:A:Re:186.21:RHENIUM:[Re]:InChI=1S/Re:WUAPFZMCVAUBPE-UHFFFAOYSA-N;DMS:B:C2 H6 O S:78.13:DIMETHYL SULFOXIDE:CS(=O)C:InChI=1S/C2H6OS/c1-4(2)3/h1-2H3:IAZDPXIOMUYVGZ-UHFFFAOYSA-N;IMD:B:C3 H5 N2 1:69.08:IMIDAZOLE:c1c[nH+]c[nH]1:InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)/p+1:RAXXELZNTBOGNW-UHFFFAOYSA-O;RE:B:Re:186.21:RHENIUM:[Re]:InChI=1S/Re:WUAPFZMCVAUBPE-UHFFFAOYSA-N", "uniprot_ac": "P02766", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1%%InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2%%InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2%%InChI=1S/Re%%InChI=1S/C2H6OS/c1-4(2)3/h1-2H3%%InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)/p+1%%InChI=1S/Re", "reference": "J Struct Biol. 2016 Sep;195(3):353-364.", "author": "Ciccone, L., Policar, C., Stura, E.A., Shepard, W.", "type": "Inhibitor complex", "ligand_id": "ACT%%EDO%%PEG%%RE%%DMS%%IMD%%RE", "species": "Homo sapiens", "method": "X-RAY DIFFRACTION", "keyword": "Transthyretin", "gene_names": "TTR, PALB", "chain_id": "A%%A%%A%%A%%B%%B%%B", "ligand_mw": "59.04%%62.07%%106.12%%186.21%%78.13%%69.08%%186.21", "inchi_key": "QTBSBXVTEAMEQO-UHFFFAOYSA-M%%LYCAIKOWRPUZTN-UHFFFAOYSA-N%%MTHSVFCYNBDYFN-UHFFFAOYSA-N%%WUAPFZMCVAUBPE-UHFFFAOYSA-N%%IAZDPXIOMUYVGZ-UHFFFAOYSA-N%%RAXXELZNTBOGNW-UHFFFAOYSA-O%%WUAPFZMCVAUBPE-UHFFFAOYSA-N", "secondary_structure": "CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE#CCEEEEEEETTTTEECTTCEEEEEEECTTSCEEEEEEEECCTTSEECCSCCTTTSCSEEEEEEECHHHHHHHTTCCCSBSCEEEEEEECSCSSCEEEEEEEECSSEEEEEEEEECCCC&CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE#CCEEEEEEETTTTEECTTCEEEEEEECTTSCEEEEEEEECCTTSEECCSCCTTTCCSEEEEEEEECHHHHHHTTCCCSCCEEEEEEEESTTSCCEEEEEEEECSSEEEEEEEEECCCC", "amyloid_non_amyloid": "Non-amyloid", "length": "118", "remarks": "Human TTR altered by a rhenium tris-carbonyl Pyta-C12 derivative", "protein_name": "Transthyretin", "peptide_protein_sequence": "chain-ID A: CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE; chain-ID B: CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE", "ligand_name": "ACETATE ION%%1,2-ETHANEDIOL%%DI(HYDROXYETHYL)ETHER%%RHENIUM%%DIMETHYL SULFOXIDE%%IMIDAZOLE%%RHENIUM", "ligand_smiles": "CC(=O)[O-]%%C(CO)O%%C(COCCO)O%%[Re]%%CS(=O)C%%c1c[nH+]c[nH]1%%[Re]", "pdb_id": "5K1N", "ec_number": "", "pdb_classification": "TRANSPORT PROTEIN", "mutation_s_field": "No", "ligand_formula": "C2 H3 O2 -1%%C2 H6 O2%%C4 H10 O3%%Re%%C2 H6 O S%%C3 H5 N2 1%%Re", "r_value_free": "0.22399999", "alternative_name": "ATTR, Prealbumin, TBPA", "description": "Soaking TTR crystals in a solution containing rhenium tris-carbonyl derivatives yields a TTR conformer never observed before. Only one of the two monomers of the crystallographic dimer is significantly altered, and the inner part of the T4 binding cavity is expanded at one end and shrunk at the other. The result redefines the mechanism of allosteric communication between the two sites, suggesting that negative cooperativity is a function of dimer asymmetry, which can be induced through internal or external binding.", "resolution": "1.81", "pmid": "27402536", "entry": "S-0432"}