{"global_stoichiometry": "Homo 4-mer - A4 ", "ligstr": "P4C:A:C14 H28 O8:324.37:O-ACETALDEHYDYL-HEXAETHYLENE GLYCOL:C(COCCOCCOCCOCCOCCOCC=O)O:InChI=1S/C14H28O8/c15-1-3-17-5-7-19-9-11-21-13-14-22-12-10-20-8-6-18-4-2-16/h1,16H,2-14H2:CTLLATPOKUEFSQ-UHFFFAOYSA-N;SO4:A:O4 S -2:96.06:SULFATE ION:[O-]S(=O)(=O)[O-]:InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2:QAOWNCQODCNURD-UHFFFAOYSA-L;P4C:B:C14 H28 O8:324.37:O-ACETALDEHYDYL-HEXAETHYLENE GLYCOL:C(COCCOCCOCCOCCOCCOCC=O)O:InChI=1S/C14H28O8/c15-1-3-17-5-7-19-9-11-21-13-14-22-12-10-20-8-6-18-4-2-16/h1,16H,2-14H2:CTLLATPOKUEFSQ-UHFFFAOYSA-N;SO4:B:O4 S -2:96.06:SULFATE ION:[O-]S(=O)(=O)[O-]:InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2:QAOWNCQODCNURD-UHFFFAOYSA-L;P4C:C:C14 H28 O8:324.37:O-ACETALDEHYDYL-HEXAETHYLENE GLYCOL:C(COCCOCCOCCOCCOCCOCC=O)O:InChI=1S/C14H28O8/c15-1-3-17-5-7-19-9-11-21-13-14-22-12-10-20-8-6-18-4-2-16/h1,16H,2-14H2:CTLLATPOKUEFSQ-UHFFFAOYSA-N;SO4:C:O4 S -2:96.06:SULFATE ION:[O-]S(=O)(=O)[O-]:InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2:QAOWNCQODCNURD-UHFFFAOYSA-L;P4C:D:C14 H28 O8:324.37:O-ACETALDEHYDYL-HEXAETHYLENE GLYCOL:C(COCCOCCOCCOCCOCCOCC=O)O:InChI=1S/C14H28O8/c15-1-3-17-5-7-19-9-11-21-13-14-22-12-10-20-8-6-18-4-2-16/h1,16H,2-14H2:CTLLATPOKUEFSQ-UHFFFAOYSA-N;SO4:D:O4 S -2:96.06:SULFATE ION:[O-]S(=O)(=O)[O-]:InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2:QAOWNCQODCNURD-UHFFFAOYSA-L", "uniprot_ac": "P0DJI8", "inchi": "InChI=1S/C14H28O8/c15-1-3-17-5-7-19-9-11-21-13-14-22-12-10-20-8-6-18-4-2-16/h1,16H,2-14H2%%InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2%%InChI=1S/C14H28O8/c15-1-3-17-5-7-19-9-11-21-13-14-22-12-10-20-8-6-18-4-2-16/h1,16H,2-14H2%%InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2%%InChI=1S/C14H28O8/c15-1-3-17-5-7-19-9-11-21-13-14-22-12-10-20-8-6-18-4-2-16/h1,16H,2-14H2%%InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2%%InChI=1S/C14H28O8/c15-1-3-17-5-7-19-9-11-21-13-14-22-12-10-20-8-6-18-4-2-16/h1,16H,2-14H2%%InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2", "reference": "Proc Natl Acad Sci U S A. 2014 Apr 8;111(14):5189-94.", "author": "Lu, J., Yu, Y., Zhu, I., Cheng, Y., Sun, P.D.", "type": "Protein", "ligand_id": "P4C%%SO4%%P4C%%SO4%%P4C%%SO4%%P4C%%SO4", "species": "Homo sapiens", "method": "X-RAY DIFFRACTION", "keyword": "Serum amyloid A-1 protein", "gene_names": "SAA1", "chain_id": "A%%A%%B%%B%%C%%C%%D%%D", "ligand_mw": "324.37%%96.06%%324.37%%96.06%%324.37%%96.06%%324.37%%96.06", "inchi_key": "CTLLATPOKUEFSQ-UHFFFAOYSA-N%%QAOWNCQODCNURD-UHFFFAOYSA-L%%CTLLATPOKUEFSQ-UHFFFAOYSA-N%%QAOWNCQODCNURD-UHFFFAOYSA-L%%CTLLATPOKUEFSQ-UHFFFAOYSA-N%%QAOWNCQODCNURD-UHFFFAOYSA-L%%CTLLATPOKUEFSQ-UHFFFAOYSA-N%%QAOWNCQODCNURD-UHFFFAOYSA-L", "secondary_structure": "MRSFFSFLGEAFDGARDMWRAYSDMREANYIGSDKYFHARGNYDAAKRGPGGVWAAEAISDARENIQRFFGHGAEDSLADQAANEWGRSGKDPNHFRPAGLPEKY#CHHHHHHHHHHHHHHHHHHHHHHHHHHHCCTTCHHHHHHHHHHHHHHHCHHHHHHHHHHHHHHHHHHHHTTCCHHHHHHHHHHHHHHHTTCCGGGGCCTTSCTTC&MRSFFSFLGEAFDGARDMWRAYSDMREANYIGSDKYFHARGNYDAAKRGPGGVWAAEAISDARENIQRFFGHGAEDSLADQAANEWGRSGKDPNHFRPAGLPEKY#CHHHHHHHHHHHHHHHHHHHHHHHHHHHCCTTCHHHHHHHHHHHHHTTCHHHHHHHHHHHHHHHHHHHHTTCCHHHHHHHHHHHHHHHTTCCGGGGCCTTSCTTC&MRSFFSFLGEAFDGARDMWRAYSDMREANYIGSDKYFHARGNYDAAKRGPGGVWAAEAISDARENIQRFFGHGAEDSLADQAANEWGRSGKDPNHFRPAGLPEKY#CHHHHHHHHHHHHHHHHHHHHHHHHHHHCCTTCHHHHHHHHHHHHHHTCHHHHHHHHHHHHHHHHHHHHTCCCHHHHHHHHHHHHHHHTTCCGGGGCCTTCCTTC&MRSFFSFLGEAFDGARDMWRAYSDMREANYIGSDKYFHARGNYDAAKRGPGGVWAAEAISDARENIQRFFGHGAEDSLADQAANEWGRSGKDPNHFRPAGLPEKY#CHHHHHHHHHHHHHHHHHHHHHHHHHHHCCTTCHHHHHHHHHHHHHHHCHHHHHHHHHHHHHHHHHHHHTTCCHHHHHHHHHHHHHHHTTCCGGGGCCTTCCTTC", "amyloid_non_amyloid": "Amyloid", "length": "105", "remarks": "Structure of human serum amyloid A1", "protein_name": "Serum amyloid A-1 protein", "peptide_protein_sequence": "chain-ID A: MRSFFSFLGEAFDGARDMWRAYSDMREANYIGSDKYFHARGNYDAAKRGPGGVWAAEAISDARENIQRFFGHGAEDSLADQAANEWGRSGKDPNHFRPAGLPEKY; chain-ID B: MRSFFSFLGEAFDGARDMWRAYSDMREANYIGSDKYFHARGNYDAAKRGPGGVWAAEAISDARENIQRFFGHGAEDSLADQAANEWGRSGKDPNHFRPAGLPEKY; chain-ID C: MRSFFSFLGEAFDGARDMWRAYSDMREANYIGSDKYFHARGNYDAAKRGPGGVWAAEAISDARENIQRFFGHGAEDSLADQAANEWGRSGKDPNHFRPAGLPEKY; chain-ID D: MRSFFSFLGEAFDGARDMWRAYSDMREANYIGSDKYFHARGNYDAAKRGPGGVWAAEAISDARENIQRFFGHGAEDSLADQAANEWGRSGKDPNHFRPAGLPEKY", "ligand_name": "O-ACETALDEHYDYL-HEXAETHYLENE GLYCOL%%SULFATE ION%%O-ACETALDEHYDYL-HEXAETHYLENE GLYCOL%%SULFATE ION%%O-ACETALDEHYDYL-HEXAETHYLENE GLYCOL%%SULFATE ION%%O-ACETALDEHYDYL-HEXAETHYLENE GLYCOL%%SULFATE ION", "ligand_smiles": "C(COCCOCCOCCOCCOCCOCC=O)O%%[O-]S(=O)(=O)[O-]%%C(COCCOCCOCCOCCOCCOCC=O)O%%[O-]S(=O)(=O)[O-]%%C(COCCOCCOCCOCCOCCOCC=O)O%%[O-]S(=O)(=O)[O-]%%C(COCCOCCOCCOCCOCCOCC=O)O%%[O-]S(=O)(=O)[O-]", "pdb_id": "4IP8", "ec_number": "", "pdb_classification": "PROTEIN BINDING", "mutation_s_field": "No", "ligand_formula": "C14 H28 O8%%O4 S -2%%C14 H28 O8%%O4 S -2%%C14 H28 O8%%O4 S -2%%C14 H28 O8%%O4 S -2", "r_value_free": "0.256", "alternative_name": "", "description": "They determined a structure of human SAA1 to understand its function and structural transition to amyloid, in two crystal forms, representing a prototypic member of the family.", "resolution": "2.19", "pmid": "24706838", "entry": "S-0329"}