{"global_stoichiometry": "Homo 4-mer - A4 ", "ligstr": "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;ES8:A:C15 H11 N O3:253.25:[(9H-fluoren-9-ylideneamino)oxy]acetic acid:c1ccc2c(c1)-c3ccccc3C2=NOCC(=O)O:InChI=1S/C15H11NO3/c17-14(18)9-19-16-15-12-7-3-1-5-10(12)11-6-2-4-8-13(11)15/h1-8H,9H2,(H,17,18):PLACMAVVPYGZGF-UHFFFAOYSA-N;ES8:B:C15 H11 N O3:253.25:[(9H-fluoren-9-ylideneamino)oxy]acetic acid:c1ccc2c(c1)-c3ccccc3C2=NOCC(=O)O:InChI=1S/C15H11NO3/c17-14(18)9-19-16-15-12-7-3-1-5-10(12)11-6-2-4-8-13(11)15/h1-8H,9H2,(H,17,18):PLACMAVVPYGZGF-UHFFFAOYSA-N", "uniprot_ac": "P02766", "inchi": "InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2%%InChI=1S/C15H11NO3/c17-14(18)9-19-16-15-12-7-3-1-5-10(12)11-6-2-4-8-13(11)15/h1-8H,9H2,(H,17,18)%%InChI=1S/C15H11NO3/c17-14(18)9-19-16-15-12-7-3-1-5-10(12)11-6-2-4-8-13(11)15/h1-8H,9H2,(H,17,18)", "reference": "J Enzyme Inhib Med Chem. 2016 Oct;31(5):824-33.", "author": "Ciccone, L., Nencetti, S., Rossello, A., Tepshi, L., Stura, E.A., Orlandini, E.", "type": "Inhibitor complex", "ligand_id": "EDO%%ES8%%ES8", "species": "Homo sapiens", "method": "X-RAY DIFFRACTION", "keyword": "Transthyretin", "gene_names": "TTR, PALB", "chain_id": "A%%A%%B", "ligand_mw": "62.07%%253.25%%253.25", "inchi_key": "LYCAIKOWRPUZTN-UHFFFAOYSA-N%%PLACMAVVPYGZGF-UHFFFAOYSA-N%%PLACMAVVPYGZGF-UHFFFAOYSA-N", "secondary_structure": "GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE#CCCCCCCCCCSEEEEEEETTTTEECCSCEEEEEEECTTSSEEEEEEEECCCCCEECCSCCTTTCCSEEEEEEECHHHHHHTTTCCCSEEEEEEEEEESTTSCCEEEEEEEEETTEEEEEEEEECCCC&GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE#CCCCCCCCCCSEEEEEEETTTTEECTTCEEEEEEECTTSCEEEEEEEECCTTSEECCSCCTTTCCSEEEEEEECHHHHHHHTTCCCSBSCEEEEEEECSSSCSEEEEEEEEETTEEEEEEEEECCCC", "amyloid_non_amyloid": "Non-amyloid", "length": "127", "remarks": "Human transthyretin (TTR) complexed with 3-(9H-fluoren-9-ylideneaminooxy)ethanoic acid", "protein_name": "Transthyretin", "peptide_protein_sequence": "chain-ID A: GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE; chain-ID B: GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE", "ligand_name": "1,2-ETHANEDIOL%%[(9H-fluoren-9-ylideneamino)oxy]acetic acid%%[(9H-fluoren-9-ylideneamino)oxy]acetic acid", "ligand_smiles": "C(CO)O%%c1ccc2c(c1)-c3ccccc3C2=NOCC(=O)O%%c1ccc2c(c1)-c3ccccc3C2=NOCC(=O)O", "pdb_id": "4TQH", "ec_number": "", "pdb_classification": "HORMONE", "mutation_s_field": "No", "ligand_formula": "C2 H6 O2%%C15 H11 N O3%%C15 H11 N O3", "r_value_free": "0.222", "alternative_name": "ATTR, Prealbumin, TBPA", "description": "The use of polyethylene glycol (PEG) has been evaluated as an alternative to obtain new TTR complexes with (R)-3-(9-fluoren-9-ylideneaminooxy)-2-methyl-N-(methylsulfonyl) propionamide (48R(1)) and 2-(9H-fluoren-9-ylideneaminooxy) acetic acid (ES8(2)). The previously described fluorenyl based inhibitors (S)-3-((9H-fluoren-9-ylideneamino)oxy)-2-methylpropanoic acid (6BD) and 3-((9H-fluoren-9-ylideneamino)oxy)propanoic acid (7BD) have been re-evaluated with the changed crystallization method.", "resolution": "1.51", "pmid": "26235916", "entry": "S-0398"}