{"global_stoichiometry": "Monomer - A ", "ligstr": "MBT:A:C16 H18 N3 S 1:284.4:3,7-BIS(DIMETHYLAMINO)PHENOTHIAZIN-5-IUM:CN(C)c1ccc2c(c1)[s+]c3cc(ccc3n2)N(C)C:InChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1:RBTBFTRPCNLSDE-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;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;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", "uniprot_ac": "P01709", "inchi": "InChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1%%InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2%%InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2%%InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2", "reference": "Elife. 2015 Nov 18;4:e10935.", "author": "Brumshtein, B., Esswein, S.R., Salwinski, L., Phillips, M.L., Ly, A.T., Cascio, D., Sawaya, M.R., Eisenberg, D.S.", "type": "Inhibitor complex", "ligand_id": "MBT%%SO4%%GOL%%SO4", "species": "Homo sapiens", "method": "X-RAY DIFFRACTION", "keyword": "MCG", "gene_names": "IGLV2-8", "chain_id": "A%%A%%B%%B", "ligand_mw": "284.4%%96.06%%92.09%%96.06", "inchi_key": "RBTBFTRPCNLSDE-UHFFFAOYSA-N%%QAOWNCQODCNURD-UHFFFAOYSA-L%%PEDCQBHIVMGVHV-UHFFFAOYSA-N%%QAOWNCQODCNURD-UHFFFAOYSA-L", "secondary_structure": "GQSALTQPPSASGSLGQSVTISCTGTSSDVGGYNYVSWYQQHAGKAPKVIIYEVNKRPSGVPDRFSGSKSGNTASLTVSGLQAEDEADYYCSSYEGSDNFVFGTGTKVTVL#CCCCBBCCSEEEECTTSCEEEEEECCTTTTTTCSCEEEEEECTTSCCEEEEBTTTBCCTTCCTTEEEEEETTEEEEEECSCCGGGCEEEEEEEECSTTCEEEBCCEEEEEC&GQSALTQPPSASGSLGQSVTISCTGTSSDVGGYNYVSWYQQHAGKAPKVIIYEVNKRPSGVPDRFSGSKSGNTASLTVSGLQAEDEADYYCSSYEGSDNFVFGTGTKVTVL#CCCCBBCCSEEEECTTSEEEEEEECCTTTTTTCSCEEEEEECTTSCCEEEEBTTTBCCTTCCTTEEEEEETTEEEEEEESCCGGGCEEEEEEEECSTTCEEEBCCEEEEEC", "amyloid_non_amyloid": "Non-amyloid", "length": "111", "remarks": "Mcg immunoglobulin variable domain with methylene blue", "protein_name": "Immunoglobulin lambda variable 2-8", "peptide_protein_sequence": "chain-ID A: GQSALTQPPSASGSLGQSVTISCTGTSSDVGGYNYVSWYQQHAGKAPKVIIYEVNKRPSGVPDRFSGSKSGNTASLTVSGLQAEDEADYYCSSYEGSDNFVFGTGTKVTVL; chain-ID B: GQSALTQPPSASGSLGQSVTISCTGTSSDVGGYNYVSWYQQHAGKAPKVIIYEVNKRPSGVPDRFSGSKSGNTASLTVSGLQAEDEADYYCSSYEGSDNFVFGTGTKVTVL", "ligand_name": "3,7-BIS(DIMETHYLAMINO)PHENOTHIAZIN-5-IUM%%SULFATE ION%%GLYCEROL%%SULFATE ION", "ligand_smiles": "CN(C)c1ccc2c(c1)[s+]c3cc(ccc3n2)N(C)C%%[O-]S(=O)(=O)[O-]%%C(C(CO)O)O%%[O-]S(=O)(=O)[O-]", "pdb_id": "5ACM", "ec_number": "", "pdb_classification": "IMMUNE SYSTEM", "mutation_s_field": "No", "ligand_formula": "C16 H18 N3 S 1%%O4 S -2%%C3 H8 O3%%O4 S -2", "r_value_free": "0.122", "alternative_name": "Ig lambda chain V-II region BO, Ig lambda chain V-II region MGC", "description": "Excess light chains are in equilibrium between dimers and less stable monomers which can undergo irreversible aggregation to the amyloid state. The dimers therefore must disassociate into monomers prior to forming amyloid fibrils. They identify ligands that inhibit amyloid formation by stabilizing the Mcg light chain variable domain dimer and shifting the equilibrium away from the amyloid-prone monomer. ", "resolution": "1.05", "pmid": "26576950", "entry": "S-0411"}