{"method": "X-RAY DIFFRACTION", "mutation_s_field": "No", "ec_number": "", "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.", "ligstr": "6BD:A:C17 H15 N O3:281.31:(2S)-3-[(9H-fluoren-9-ylideneamino)oxy]-2-methylpropanoic acid:C[C@@H](CON=C1c2ccccc2-c3c1cccc3)C(=O)O:InChI=1S/C17H15NO3/c1-11(17(19)20)10-21-18-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,11H,10H2,1H3,(H,19,20)/t11-/m0/s1:ZHFDVDMCVXUGGF-NSHDSACASA-N;6BD:B:C17 H15 N O3:281.31:(2S)-3-[(9H-fluoren-9-ylideneamino)oxy]-2-methylpropanoic acid:C[C@@H](CON=C1c2ccccc2-c3c1cccc3)C(=O)O:InChI=1S/C17H15NO3/c1-11(17(19)20)10-21-18-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,11H,10H2,1H3,(H,19,20)/t11-/m0/s1:ZHFDVDMCVXUGGF-NSHDSACASA-N;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", "pmid": "26235916", "remarks": "Human transthyretin (TTR) complexed with 3-(9H-fluoren-9-ylideneaminooxy)propanoic acid in a dual binding mode", "amyloid_non_amyloid": "Non-amyloid", "type": "Inhibitor complex", "inchi": "InChI=1S/C17H15NO3/c1-11(17(19)20)10-21-18-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,11H,10H2,1H3,(H,19,20)/t11-/m0/s1%%InChI=1S/C17H15NO3/c1-11(17(19)20)10-21-18-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,11H,10H2,1H3,(H,19,20)/t11-/m0/s1%%InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2", "resolution": "1.25", "species": "Homo sapiens", "secondary_structure": "GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE#CCCCCCCCCCCEEEEEEETTTTEECTTCEEEEEEECTTSCEEEEEEEECCTTSEECCSCCTTTCCSEEEEEEECHHHHHHHTTCCCSBSCEEEEEEESTTSCCEEEEEEEEETTEEEEEEEEECCCC&GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE#CCCCCCCCCCCEEEEEEETTTTEECCSCEEEEEEECTTSCEEEEEEEECCTTSEECCSCCTTTCCSEEEEEEECHHHHHHHTTCCCSEEEEEEEEEECTTSCSEEEEEEEEETTEEEEEEEEECCCC", "chain_id": "A%%B%%B", "gene_names": "TTR, PALB", "r_value_free": "0.20800000", "pdb_id": "4TQI", "reference": "J Enzyme Inhib Med Chem. 2016 Oct;31(5):824-33.", "keyword": "Transthyretin", "protein_name": "Transthyretin", "ligand_formula": "C17 H15 N O3%%C17 H15 N O3%%C3 H8 O3", "peptide_protein_sequence": "chain-ID A: GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE; chain-ID B: GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE", "entry": "S-0399", "length": "127", "uniprot_ac": "P02766", "author": "Ciccone, L., Nencetti, S., Rossello, A., Tepshi, L., Stura, E.A., Orlandini, E.", "ligand_smiles": "C[C@@H](CON=C1c2ccccc2-c3c1cccc3)C(=O)O%%C[C@@H](CON=C1c2ccccc2-c3c1cccc3)C(=O)O%%C(C(CO)O)O", "ligand_mw": "281.31%%281.31%%92.09", "alternative_name": "ATTR, Prealbumin, TBPA", "ligand_name": "(2S)-3-[(9H-fluoren-9-ylideneamino)oxy]-2-methylpropanoic acid%%(2S)-3-[(9H-fluoren-9-ylideneamino)oxy]-2-methylpropanoic acid%%GLYCEROL", "pdb_classification": "TRANSPORT PROTEIN", "global_stoichiometry": "Homo 4-mer - A4 ", "inchi_key": "ZHFDVDMCVXUGGF-NSHDSACASA-N%%ZHFDVDMCVXUGGF-NSHDSACASA-N%%PEDCQBHIVMGVHV-UHFFFAOYSA-N", "ligand_id": "6BD%%6BD%%GOL"}