{"method": "X-RAY DIFFRACTION", "mutation_s_field": "S33C ", "ec_number": "", "description": "An intermolecular interaction between D strands of facing Beta2m molecules was repeatedly observed, suggesting that such interface may be relevant for Beta2m dimerization. By mutating Ser33 to Cys, and assembling the disulphide-stabilized Beta2m homodimer (DimC33), such DD strand interface was locked. Although the isolated DimC33 display a stability similar to wt Beta2m under native conditions, it shows enhanced amyloid aggregation propensity. Three distinct crystal structures of DimC33 suggest that dimerization through the DD interface is instrumental for enhancing DimC33 aggregation propensity. Furthermore, the crystal structure of DimC33 in complex with the amyloid-specific dye Thioflavin-T pinpoints a second interface, which likely participates in the first steps of Beta2m aggregation.", "ligstr": "TFX:A:C17 H19 N2 S 1:283.41:2-[4-(dimethylamino)phenyl]-3,6-dimethyl-1,3-benzothiazol-3-ium:Cc1ccc2c(c1)sc([n+]2C)c3ccc(cc3)N(C)C:InChI=1S/C17H19N2S/c1-12-5-10-15-16(11-12)20-17(19(15)4)13-6-8-14(9-7-13)18(2)3/h5-11H,1-4H3/q+1:FXEKRIDRIFBJOR-UHFFFAOYSA-N;TFX:B:C17 H19 N2 S 1:283.41:2-[4-(dimethylamino)phenyl]-3,6-dimethyl-1,3-benzothiazol-3-ium:Cc1ccc2c(c1)sc([n+]2C)c3ccc(cc3)N(C)C:InChI=1S/C17H19N2S/c1-12-5-10-15-16(11-12)20-17(19(15)4)13-6-8-14(9-7-13)18(2)3/h5-11H,1-4H3/q+1:FXEKRIDRIFBJOR-UHFFFAOYSA-N;TFX:C:C17 H19 N2 S 1:283.41:2-[4-(dimethylamino)phenyl]-3,6-dimethyl-1,3-benzothiazol-3-ium:Cc1ccc2c(c1)sc([n+]2C)c3ccc(cc3)N(C)C:InChI=1S/C17H19N2S/c1-12-5-10-15-16(11-12)20-17(19(15)4)13-6-8-14(9-7-13)18(2)3/h5-11H,1-4H3/q+1:FXEKRIDRIFBJOR-UHFFFAOYSA-N", "pmid": "26420657", "remarks": "Crystal structure of dimeric S33C beta-2 microglobulin mutant in complex with Thioflavin (ThT) at 2.8 Angstrom resolution", "amyloid_non_amyloid": "Amyloid", "type": "Aggregating complex", "inchi": "InChI=1S/C17H19N2S/c1-12-5-10-15-16(11-12)20-17(19(15)4)13-6-8-14(9-7-13)18(2)3/h5-11H,1-4H3/q+1%%InChI=1S/C17H19N2S/c1-12-5-10-15-16(11-12)20-17(19(15)4)13-6-8-14(9-7-13)18(2)3/h5-11H,1-4H3/q+1%%InChI=1S/C17H19N2S/c1-12-5-10-15-16(11-12)20-17(19(15)4)13-6-8-14(9-7-13)18(2)3/h5-11H,1-4H3/q+1", "resolution": "2.8", "species": "Homo sapiens", "secondary_structure": "MIQRTPKIQVYSRHPAENGKSNFLNCYVSGFHPCDIEVDLLKNGERIEKVEHSDLSFSKDWSFYLLYYTEFTPTEKDEYACRVNHVTLSQPKIVKWDRDM#CCCBCCEEEEEESSCCCTTSCEEEEEEEEEEBSSCCEEEEEETTEECSSCEECCBEECTTCCEEEEEEEEECCCSSCCEEEEEECTTCSSCEEEECCCCC&MIQRTPKIQVYSRHPAENGKSNFLNCYVSGFHPCDIEVDLLKNGERIEKVEHSDLSFSKDWSFYLLYYTEFTPTEKDEYACRVNHVTLSQPKIVKWDRDM#CCCBCCEEEEEESSCCCTTSCEEEEEEEEEEBSSCCEEEEEETTEECSSCEECCBEECTTCCEEEEEEEEECCCTTCCEEEEEECTTCSSCEEEECCCCC&MIQRTPKIQVYSRHPAENGKSNFLNCYVSGFHPCDIEVDLLKNGERIEKVEHSDLSFSKDWSFYLLYYTEFTPTEKDEYACRVNHVTLSQPKIVKWDRDM#CCCBCCEEEEEESSCCCTTSCEEEEEEEEEEBSSCCEEEEEETTEECSSCEECCBEECTTCCEEEEEEEEECCCTTCCEEEEEECTTCSSCEEEECCTTC&MIQRTPKIQVYSRHPAENGKSNFLNCYVSGFHPCDIEVDLLKNGERIEKVEHSDLSFSKDWSFYLLYYTEFTPTEKDEYACRVNHVTLSQPKIVKWDRDM#CCCBCCEEEEEESSCCCTTSCEEEEEEEEEEBSSCCEEEEEETTEECSSCEECCBEECTTCCEEEEEEEEECCCTTCCEEEEEECTTCSSCEEEECCTTC", "chain_id": "A%%B%%C", "gene_names": "B2M, CDABP0092, HDCMA22P", "r_value_free": "0.20600000", "pdb_id": "4RA3", "reference": "Sci Rep. 2015 Sep 30;5:14651.", "keyword": "Beta-2-microglobulin", "protein_name": "Beta-2-microglobulin", "ligand_formula": "C17 H19 N2 S 1%%C17 H19 N2 S 1%%C17 H19 N2 S 1", "peptide_protein_sequence": "chain-ID A: MIQRTPKIQVYSRHPAENGKSNFLNCYVSGFHPCDIEVDLLKNGERIEKVEHSDLSFSKDWSFYLLYYTEFTPTEKDEYACRVNHVTLSQPKIVKWDRDM; chain-ID B: MIQRTPKIQVYSRHPAENGKSNFLNCYVSGFHPCDIEVDLLKNGERIEKVEHSDLSFSKDWSFYLLYYTEFTPTEKDEYACRVNHVTLSQPKIVKWDRDM; chain-ID C: MIQRTPKIQVYSRHPAENGKSNFLNCYVSGFHPCDIEVDLLKNGERIEKVEHSDLSFSKDWSFYLLYYTEFTPTEKDEYACRVNHVTLSQPKIVKWDRDM; chain-ID D: MIQRTPKIQVYSRHPAENGKSNFLNCYVSGFHPCDIEVDLLKNGERIEKVEHSDLSFSKDWSFYLLYYTEFTPTEKDEYACRVNHVTLSQPKIVKWDRDM", "entry": "S-0382", "length": "100", "uniprot_ac": "P61769", "author": "Halabelian, L., Relini, A., Barbiroli, A., Penco, A., Bolognesi, M., Ricagno, S.", "ligand_smiles": "Cc1ccc2c(c1)sc([n+]2C)c3ccc(cc3)N(C)C%%Cc1ccc2c(c1)sc([n+]2C)c3ccc(cc3)N(C)C%%Cc1ccc2c(c1)sc([n+]2C)c3ccc(cc3)N(C)C", "ligand_mw": "283.41%%283.41%%283.41", "alternative_name": "", "ligand_name": "2-[4-(dimethylamino)phenyl]-3,6-dimethyl-1,3-benzothiazol-3-ium%%2-[4-(dimethylamino)phenyl]-3,6-dimethyl-1,3-benzothiazol-3-ium%%2-[4-(dimethylamino)phenyl]-3,6-dimethyl-1,3-benzothiazol-3-ium", "pdb_classification": "IMMUNE SYSTEM", "global_stoichiometry": "Homo 2-mer - A2", "inchi_key": "FXEKRIDRIFBJOR-UHFFFAOYSA-N%%FXEKRIDRIFBJOR-UHFFFAOYSA-N%%FXEKRIDRIFBJOR-UHFFFAOYSA-N", "ligand_id": "TFX%%TFX%%TFX"}