{"resolution": "1.52", "ligand_mw": "267.28%%267.28%%62.07", "secondary_structure": "GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE#CCCCCCCCCCCEEEEEEETTTTEECCSCEEEEEEECTTSCEEEEEEEECCTTSEECCSCCTTTCCSEEEEEEECHHHHHHHTTCCCSEEEEEEEEEESTTSCCEEEEEEEEETTEEEEEEEEECCCC&GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE#CCCCCCCCCCSEEEEEEETTTTEECCSCEEEEEEECTTSCEEEEEEEECCTTSEECCSCCTTTCCSEEEEEEECHHHHHHHHTCCCSEEEEEEEEEECTTSCSEEEEEEEEETTEEEEEEEEECCCC", "inchi": "InChI=1S/C16H13NO3/c18-15(19)9-10-20-17-16-13-7-3-1-5-11(13)12-6-2-4-8-14(12)16/h1-8H,9-10H2,(H,18,19)%%InChI=1S/C16H13NO3/c18-15(19)9-10-20-17-16-13-7-3-1-5-11(13)12-6-2-4-8-14(12)16/h1-8H,9-10H2,(H,18,19)%%InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2", "method": "X-RAY DIFFRACTION", "ec_number": "", "uniprot_ac": "P02766", "remarks": "Dual binding mode for 3-(9H-fluoren-9-ylideneaminooxy)propanoic acid binding to Human transthyretin (TTR)", "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.", "type": "Inhibitor complex", "ligand_smiles": "c1ccc2c(c1)-c3ccccc3C2=NOCCC(=O)O%%c1ccc2c(c1)-c3ccccc3C2=NOCCC(=O)O%%C(CO)O", "chain_id": "A%%B%%B", "species": "Homo sapiens", "keyword": "Transthyretin", "ligstr": "7BD:A:C16 H13 N O3:267.28:3-[(9H-fluoren-9-ylideneamino)oxy]propanoic acid:c1ccc2c(c1)-c3ccccc3C2=NOCCC(=O)O:InChI=1S/C16H13NO3/c18-15(19)9-10-20-17-16-13-7-3-1-5-11(13)12-6-2-4-8-14(12)16/h1-8H,9-10H2,(H,18,19):LASWLEUVWJDDBA-UHFFFAOYSA-N;7BD:B:C16 H13 N O3:267.28:3-[(9H-fluoren-9-ylideneamino)oxy]propanoic acid:c1ccc2c(c1)-c3ccccc3C2=NOCCC(=O)O:InChI=1S/C16H13NO3/c18-15(19)9-10-20-17-16-13-7-3-1-5-11(13)12-6-2-4-8-14(12)16/h1-8H,9-10H2,(H,18,19):LASWLEUVWJDDBA-UHFFFAOYSA-N;EDO:B: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", "pmid": "26235916", "mutation_s_field": "No", "author": "Ciccone, L., Nencetti, S., Rossello, A., Tepshi, L., Stura, E.A., Orlandini, E.", "pdb_id": "4TQ8", "amyloid_non_amyloid": "Non-amyloid", "inchi_key": "LASWLEUVWJDDBA-UHFFFAOYSA-N%%LASWLEUVWJDDBA-UHFFFAOYSA-N%%LYCAIKOWRPUZTN-UHFFFAOYSA-N", "ligand_name": "3-[(9H-fluoren-9-ylideneamino)oxy]propanoic acid%%3-[(9H-fluoren-9-ylideneamino)oxy]propanoic acid%%1,2-ETHANEDIOL", "ligand_formula": "C16 H13 N O3%%C16 H13 N O3%%C2 H6 O2", "ligand_id": "7BD%%7BD%%EDO", "r_value_free": "0.21", "protein_name": "Transthyretin", "gene_names": "TTR, PALB", "global_stoichiometry": "Homo 4-mer - A4 ", "alternative_name": "ATTR, Prealbumin, TBPA", "peptide_protein_sequence": "chain-ID A: GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE; chain-ID B: GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE", "pdb_classification": "HORMONE", "reference": "J Enzyme Inhib Med Chem. 2016 Oct;31(5):824-33.", "length": "127", "entry": "S-0397"}