{"reference": "Sci Rep. 2017 Dec 1;7(1):16809.", "alternative_name": "", "entry": "S-0444", "gene_names": "", "remarks": "Crystal structure of cardiotoxic Bence-Jones light chain dimer H9", "secondary_structure": "QSALTQPPSASGSPGQSVTISCTGTSSDVGGSDSVSWYQQHPGKAPKLIIYEVSQRPSGVPNRFSGSKSGNTASLTVSGLQAEDDADYYCSSYGGDNNLFFGGGTKVTVLGQPKAAPSVTLFPPSSEELQANKATLVCLISDFYPGAVTVAWKADSSPVKAGVETTTPSKQSNNKYAASSYLSLTPEQWKSHRSYSCQVTHEGSTVEKTVAPTECS#CCSBBCCSEEEECTTCCEEEEEECCTTTGGGSSCCEEEEECTTSCCEEEEBTTTBCCTTCCTTEEEEEETTEEEEEECSCCGGGCEEEEEEEECCCCCEEEBCCEEEEECSSCCBCCEEEEECCCHHHHHTTCCCEEEEEEEEBSSCCEEEEEETTEEECTTEEECCCEECTTSCEEEEEEECCCHHHHHHSSCEEEEEEETTEEEEEEECCCSCC&QSALTQPPSASGSPGQSVTISCTGTSSDVGGSDSVSWYQQHPGKAPKLIIYEVSQRPSGVPNRFSGSKSGNTASLTVSGLQAEDDADYYCSSYGGDNNLFFGGGTKVTVLGQPKAAPSVTLFPPSSEELQANKATLVCLISDFYPGAVTVAWKADSSPVKAGVETTTPSKQSNNKYAASSYLSLTPEQWKSHRSYSCQVTHEGSTVEKTVAPTECS#CCCBBCCSEEEECTTCCEEEEEECCTTTGGGCSCCEEEEECTTSCCEEEEBTTTBCCTTCCTTEEEEEETTEEEEEECSCCGGGCEEEEEEEECSTTCEEEBCCEEEEECSCCCBCCEEEEECCCHHHHHTTCCCEEEEEEEEBSSCCEEEEEETTEECCSSEEECCCEECTTSSEEEEEEECCCHHHHHHSSCEEEEEEETTEEEEEEECCCCCC&QSALTQPPSASGSPGQSVTISCTGTSSDVGGSDSVSWYQQHPGKAPKLIIYEVSQRPSGVPNRFSGSKSGNTASLTVSGLQAEDDADYYCSSYGGDNNLFFGGGTKVTVLGQPKAAPSVTLFPPSSEELQANKATLVCLISDFYPGAVTVAWKADSSPVKAGVETTTPSKQSNNKYAASSYLSLTPEQWKSHRSYSCQVTHEGSTVEKTVAPTECS#CCCBBCCSEEEECTTCCEEEEEECCTTTGGGCSCCEEEEECTTSCCEEEEBTTTBCCTTCCTTEEEEEETTEEEEEECSCCGGGCEEEEEEEECSTTCEEEBCCEEEEETTCCCBCCEEEEECCCHHHHHTTCEEEEEEEEEEBSSCCEEEEEETTEEECTTEEECCCEECTTSSEEEEEEEEECHHHHHHSSCEEEEEEETTEEEEEEECCCCCC&QSALTQPPSASGSPGQSVTISCTGTSSDVGGSDSVSWYQQHPGKAPKLIIYEVSQRPSGVPNRFSGSKSGNTASLTVSGLQAEDDADYYCSSYGGDNNLFFGGGTKVTVLGQPKAAPSVTLFPPSSEELQANKATLVCLISDFYPGAVTVAWKADSSPVKAGVETTTPSKQSNNKYAASSYLSLTPEQWKSHRSYSCQVTHEGSTVEKTVAPTECS#CCSBBCCSEEEECTTCCEEEEEECCTTTGGGSSCCEEEEECTTSCCEEEEBTTTBCCTTCCTTEEEEEETTEEEEEECSCCGGGCEEEEEEEECSSSCEEEBCCEEEEECSSCCBCCEEEEECCCTTGGGGTCCCEEEEEEEEBSSCCEEEEEETTEEECTTEEECCCEECTTSSEEEEEEECCCHHHHHHSSCEEEEEEETTEEEEEEECCCCCC", "chain_id": "A%%A%%B%%B%%C%%D%%D", "inchi": "InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2%%InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3%%InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2%%InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3%%InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2%%InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2%%InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3", "amyloid_non_amyloid": "Amyloid", "pmid": "29196671", "ligand_smiles": "C(C(CO)O)O%%[O-]P(=O)([O-])[O-]%%C(C(CO)O)O%%[O-]P(=O)([O-])[O-]%%C(C(CO)O)O%%C(C(CO)O)O%%[O-]P(=O)([O-])[O-]", "keyword": "Bence-Jones light chain", "peptide_protein_sequence": "chain-ID A: QSALTQPPSASGSPGQSVTISCTGTSSDVGGSDSVSWYQQHPGKAPKLIIYEVSQRPSGVPNRFSGSKSGNTASLTVSGLQAEDDADYYCSSYGGDNNLFFGGGTKVTVLGQPKAAPSVTLFPPSSEELQANKATLVCLISDFYPGAVTVAWKADSSPVKAGVETTTPSKQSNNKYAASSYLSLTPEQWKSHRSYSCQVTHEGSTVEKTVAPTECS; chain-ID B: QSALTQPPSASGSPGQSVTISCTGTSSDVGGSDSVSWYQQHPGKAPKLIIYEVSQRPSGVPNRFSGSKSGNTASLTVSGLQAEDDADYYCSSYGGDNNLFFGGGTKVTVLGQPKAAPSVTLFPPSSEELQANKATLVCLISDFYPGAVTVAWKADSSPVKAGVETTTPSKQSNNKYAASSYLSLTPEQWKSHRSYSCQVTHEGSTVEKTVAPTECS; chain-ID C: QSALTQPPSASGSPGQSVTISCTGTSSDVGGSDSVSWYQQHPGKAPKLIIYEVSQRPSGVPNRFSGSKSGNTASLTVSGLQAEDDADYYCSSYGGDNNLFFGGGTKVTVLGQPKAAPSVTLFPPSSEELQANKATLVCLISDFYPGAVTVAWKADSSPVKAGVETTTPSKQSNNKYAASSYLSLTPEQWKSHRSYSCQVTHEGSTVEKTVAPTECS; chain-ID D: QSALTQPPSASGSPGQSVTISCTGTSSDVGGSDSVSWYQQHPGKAPKLIIYEVSQRPSGVPNRFSGSKSGNTASLTVSGLQAEDDADYYCSSYGGDNNLFFGGGTKVTVLGQPKAAPSVTLFPPSSEELQANKATLVCLISDFYPGAVTVAWKADSSPVKAGVETTTPSKQSNNKYAASSYLSLTPEQWKSHRSYSCQVTHEGSTVEKTVAPTECS", "uniprot_ac": "", "protein_name": "Bence-Jones light chain dimer H9", "r_value_free": "0.203", "mutation_s_field": "No", "ligand_mw": "92.09%%94.97%%92.09%%94.97%%92.09%%92.09%%94.97", "pdb_id": "5M6A", "inchi_key": "PEDCQBHIVMGVHV-UHFFFAOYSA-N%%NBIIXXVUZAFLBC-UHFFFAOYSA-K%%PEDCQBHIVMGVHV-UHFFFAOYSA-N%%NBIIXXVUZAFLBC-UHFFFAOYSA-K%%PEDCQBHIVMGVHV-UHFFFAOYSA-N%%PEDCQBHIVMGVHV-UHFFFAOYSA-N%%NBIIXXVUZAFLBC-UHFFFAOYSA-K", "ec_number": "", "pdb_classification": "IMMUNE SYSTEM", "type": "Protein", "author": "Oberti, L., Rognoni, P., Barbiroli, A., Lavatelli, F., Russo, R., Maritan, M., Palladini, G., Bolognesi, M., Merlini, G., Ricagno, S.", "species": "Homo sapiens", "ligand_id": "GOL%%PO4%%GOL%%PO4%%GOL%%GOL%%PO4", "method": "X-RAY DIFFRACTION", "ligand_name": "GLYCEROL%%PHOSPHATE ION%%GLYCEROL%%PHOSPHATE ION%%GLYCEROL%%GLYCEROL%%PHOSPHATE ION", "global_stoichiometry": "Homo 2-mer - A2 ", "resolution": "1.64", "ligand_formula": "C3 H8 O3%%O4 P -3%%C3 H8 O3%%O4 P -3%%C3 H8 O3%%C3 H8 O3%%O4 P -3", "length": "216", "ligstr": "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;PO4:A:O4 P -3:94.97:PHOSPHATE ION:[O-]P(=O)([O-])[O-]:InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3:NBIIXXVUZAFLBC-UHFFFAOYSA-K;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;PO4:B:O4 P -3:94.97:PHOSPHATE ION:[O-]P(=O)([O-])[O-]:InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3:NBIIXXVUZAFLBC-UHFFFAOYSA-K;GOL:C: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;GOL:D: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;PO4:D:O4 P -3:94.97:PHOSPHATE ION:[O-]P(=O)([O-])[O-]:InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3:NBIIXXVUZAFLBC-UHFFFAOYSA-K", "description": "Eight amyloidogenic LCs were selected as responsible for severe cardiac symptoms in patients; five non-amyloidogenic LCs were isolated from patients affected by multiple myeloma. They showed that low fold stability and high protein dynamics correlate with amyloidogenic LCs, while hydrophobicity, structural rearrangements and nature of the LC dimeric association interface do not appear to play a significant role in defining amyloid propensity."}