{"resolution": "1.49", "ligand_mw": "398.39%%96.06", "secondary_structure": "GQSALTQPPSASGSLGQSVTISCTGTSSDVGGYNYVSWYQQHAGKAPKVIIYEVNKRPSGVPDRFSGSKSGNTASLTVSGLQAEDEADYYCSSYEGSDNFVFGTGTKVTVL#CCCCBBCCSEEEECTTSCEEEEEECCTTTTTTCSCEEEEEECTTSCCEEEEBTTTBCCTTCCTTEEEEEETTEEEEEECSCCGGGCEEEEEEEECSTTCEEEBCCEEEEEC", "inchi": "InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25)/b21-20+%%InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2", "method": "X-RAY DIFFRACTION", "ec_number": "", "uniprot_ac": "P01709", "remarks": "Mcg immunoglobulin variable domain with sulfasalazine", "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. ", "type": "Inhibitor complex", "ligand_smiles": "c1ccnc(c1)NS(=O)(=O)c2ccc(cc2)/N=N/c3ccc(c(c3)C(=O)O)O%%[O-]S(=O)(=O)[O-]", "chain_id": "A%%A", "species": "Homo sapiens", "keyword": "MCG", "ligstr": "SAS:A:C18 H14 N4 O5 S:398.39:2-HYDROXY-(5-([4-(2-PYRIDINYLAMINO)SULFONYL]PHENYL)AZO)BENZOIC ACID:c1ccnc(c1)NS(=O)(=O)c2ccc(cc2)/N=N/c3ccc(c(c3)C(=O)O)O:InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25)/b21-20+:NCEXYHBECQHGNR-QZQOTICOSA-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", "pmid": "26576950", "mutation_s_field": "No", "author": "Brumshtein, B., Esswein, S.R., Salwinski, L., Phillips, M.L., Ly, A.T., Cascio, D., Sawaya, M.R., Eisenberg, D.S.", "pdb_id": "5ACL", "amyloid_non_amyloid": "Non-amyloid", "inchi_key": "NCEXYHBECQHGNR-QZQOTICOSA-N%%QAOWNCQODCNURD-UHFFFAOYSA-L", "ligand_name": "2-HYDROXY-(5-([4-(2-PYRIDINYLAMINO)SULFONYL]PHENYL)AZO)BENZOIC ACID%%SULFATE ION", "ligand_formula": "C18 H14 N4 O5 S%%O4 S -2", "ligand_id": "SAS%%SO4", "r_value_free": "0.187", "protein_name": "Immunoglobulin lambda variable 2-8", "gene_names": "IGLV2-8", "global_stoichiometry": "Monomer - A ", "alternative_name": "Ig lambda chain V-II region BO, Ig lambda chain V-II region MGC", "peptide_protein_sequence": "chain-ID A: GQSALTQPPSASGSLGQSVTISCTGTSSDVGGYNYVSWYQQHAGKAPKVIIYEVNKRPSGVPDRFSGSKSGNTASLTVSGLQAEDEADYYCSSYEGSDNFVFGTGTKVTVL", "pdb_classification": "IMMUNE SYSTEM", "reference": "Elife. 2015 Nov 18;4:e10935.", "length": "111", "entry": "S-0410"}