{"global_stoichiometry": "Monomer - A ", "ligstr": "CSO:A:C3 H7 N O3 S:137.16:S-HYDROXYCYSTEINE:C([C@@H](C(=O)O)N)SO:InChI=1S/C3H7NO3S/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1:FXIRVRPOOYSARH-REOHCLBHSA-N;PE4:A:C16 H34 O8:354.44:2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL:CCOCCOCCOCCOCCOCCOCCOCCO:InChI=1S/C16H34O8/c1-2-18-5-6-20-9-10-22-13-14-24-16-15-23-12-11-21-8-7-19-4-3-17/h17H,2-16H2,1H3:PJWQOENWHPEPKI-UHFFFAOYSA-N", "uniprot_ac": "P61769", "inchi": "InChI=1S/C3H7NO3S/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1%%InChI=1S/C16H34O8/c1-2-18-5-6-20-9-10-22-13-14-24-16-15-23-12-11-21-8-7-19-4-3-17/h17H,2-16H2,1H3", "reference": "FEBS J. 2011 Jul;278(13):2349-58.", "author": "Azinas, S., Colombo, M., Barbiroli, A., Santambrogio, C., Giorgetti, S., Raimondi, S., Bonomi, F., Grandori, R., Bellotti, V., Ricagno, S., Bolognesi, M.", "type": "Protein", "ligand_id": "CSO%%PE4", "species": "Homo sapiens", "method": "X-RAY DIFFRACTION", "keyword": "Beta-2-microglobulin", "gene_names": "B2M, CDABP0092, HDCMA22P", "chain_id": "A%%A", "ligand_mw": "137.16%%354.44", "inchi_key": "FXIRVRPOOYSARH-REOHCLBHSA-N%%PJWQOENWHPEPKI-UHFFFAOYSA-N", "secondary_structure": "MIQRTPKIQVYSRHPAENGKSNFLNCYVSGFHPSDIEVDLLKNGERIEKVEHSPLSFSKDWSFYLLYYTEFTPTEKDEYACRVNHVTLSQPKIVKWDRDM#CCCBCCEEEEEESSCCCTTSCEEEEEEEEEEBSSCCEEEEEETTEECCCCCSCCEEEEETTEEEEEEEEEECCCSSCCEEEEEECTTCSSCEEEECCCCC", "amyloid_non_amyloid": "Amyloid", "length": "100", "remarks": "D-strand perturbation and amyloid propensity in beta-2 microglobulin", "protein_name": "Beta-2-microglobulin", "peptide_protein_sequence": "chain-ID A: MIQRTPKIQVYSRHPAENGKSNFLNCYVSGFHPSDIEVDLLKNGERIEKVEHSPLSFSKDWSFYLLYYTEFTPTEKDEYACRVNHVTLSQPKIVKWDRDM", "ligand_name": "S-HYDROXYCYSTEINE%%2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL", "ligand_smiles": "C([C@@H](C(=O)O)N)SO%%CCOCCOCCOCCOCCOCCOCCOCCO", "pdb_id": "3NA4", "ec_number": "", "pdb_classification": "IMMUNE SYSTEM", "mutation_s_field": "D53P ", "ligand_formula": "C3 H7 N O3 S%%C16 H34 O8", "r_value_free": "0.26899999", "alternative_name": "", "description": "The mutation Asp53Pro was engineered in Beta2m, aiming to impair the formation of a regular/straight D-strand. The results reported in the present study highlight the conformational plasticity of the edge D-strand, and show that even perturbing the D-strand structure through a Pro residue has only marginal effects on protecting Beta2m from amyloid aggregation in vitro.", "resolution": "1.9", "pmid": "21569201", "entry": "S-0269"}