{"global_stoichiometry": "Homo 4-mer - A4 ", "ligstr": "48R:A:C18 H18 N2 O4 S:358.41:(2R)-3-[(9H-fluoren-9-ylideneamino)oxy]-2-methyl-N-(methylsulfonyl)propanamide:C[C@H](CON=C1c2ccccc2-c3c1cccc3)C(=O)NS(=O)(=O)C:InChI=1S/C18H18N2O4S/c1-12(18(21)20-25(2,22)23)11-24-19-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,12H,11H2,1-2H3,(H,20,21)/t12-/m1/s1:FRTXAYQPEDIBAD-GFCCVEGCSA-N;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;48R:B:C18 H18 N2 O4 S:358.41:(2R)-3-[(9H-fluoren-9-ylideneamino)oxy]-2-methyl-N-(methylsulfonyl)propanamide:C[C@H](CON=C1c2ccccc2-c3c1cccc3)C(=O)NS(=O)(=O)C:InChI=1S/C18H18N2O4S/c1-12(18(21)20-25(2,22)23)11-24-19-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,12H,11H2,1-2H3,(H,20,21)/t12-/m1/s1:FRTXAYQPEDIBAD-GFCCVEGCSA-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", "uniprot_ac": "P02766", "inchi": "InChI=1S/C18H18N2O4S/c1-12(18(21)20-25(2,22)23)11-24-19-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,12H,11H2,1-2H3,(H,20,21)/t12-/m1/s1%%InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2%%InChI=1S/C18H18N2O4S/c1-12(18(21)20-25(2,22)23)11-24-19-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,12H,11H2,1-2H3,(H,20,21)/t12-/m1/s1%%InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2", "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": "48R%%GOL%%48R%%GOL", "species": "Homo sapiens", "method": "X-RAY DIFFRACTION", "keyword": "Transthyretin", "gene_names": "TTR, PALB", "chain_id": "A%%A%%B%%B", "ligand_mw": "358.41%%92.09%%358.41%%92.09", "inchi_key": "FRTXAYQPEDIBAD-GFCCVEGCSA-N%%PEDCQBHIVMGVHV-UHFFFAOYSA-N%%FRTXAYQPEDIBAD-GFCCVEGCSA-N%%PEDCQBHIVMGVHV-UHFFFAOYSA-N", "secondary_structure": "GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE#CCCCCCCCCCCEEEEEEETTTTEECTTCEEEEEEECTTSCEEEEEEEECCTTSEECCSCCTTTCCSEEEEEEECHHHHHHHTTCCCSBSCEEEEEEESTTSCCEEEEEEEEETTEEEEEEEEECCCC&GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE#CCCCCCCCCCCEEEEEEETTTTEECCSCEEEEEEECTTSCEEEEEEEECCTTSEECCSCCTTTCCSEEEEEEECHHHHHHHHTCCCSEEEEEEEEEECSSSCSEEEEEEEEETTEEEEEEEEECCCC", "amyloid_non_amyloid": "Non-amyloid", "length": "127", "remarks": "Human transthyretin (TTR) complexed with (R)-3-(9H-fluoren-9-ylideneaminooxy)-2-methyl-N-(methylsulfonyl) propionamide in a dual binding mode", "protein_name": "Transthyretin", "peptide_protein_sequence": "chain-ID A: GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE; chain-ID B: GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE", "ligand_name": "(2R)-3-[(9H-fluoren-9-ylideneamino)oxy]-2-methyl-N-(methylsulfonyl)propanamide%%GLYCEROL%%(2R)-3-[(9H-fluoren-9-ylideneamino)oxy]-2-methyl-N-(methylsulfonyl)propanamide%%GLYCEROL", "ligand_smiles": "C[C@H](CON=C1c2ccccc2-c3c1cccc3)C(=O)NS(=O)(=O)C%%C(C(CO)O)O%%C[C@H](CON=C1c2ccccc2-c3c1cccc3)C(=O)NS(=O)(=O)C%%C(C(CO)O)O", "pdb_id": "4TQP", "ec_number": "", "pdb_classification": "HORMONE", "mutation_s_field": "No", "ligand_formula": "C18 H18 N2 O4 S%%C3 H8 O3%%C18 H18 N2 O4 S%%C3 H8 O3", "r_value_free": "0.198", "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": "1.58", "pmid": "26235916", "entry": "S-0400"}