{"method": "X-RAY DIFFRACTION", "mutation_s_field": "G37R", "ec_number": "1.15.1.1", "description": "Crystal structures of variants of the cytotoxic oligomer-forming segment residues 28-38 of the ALS-linked protein, SOD1. The crystal structures reveal three different architectures: corkscrew oligomeric structure, nontwisting curved sheet structure and a steric zipper proto-filament structure.", "ligstr": "A8E:A:C5 H8 Br N O2:194.03:(2S)-2-amino-4-bromopent-4-enoic acid:C=C(C[C@@H](C(=O)O)N)Br:InChI=1S/C5H8BrNO2/c1-3(6)2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9)/t4-/m0/s1:YTCSGBSYHNQHFD-BYPYZUCNSA-N;ORA:A:C16 H12 N2 O7 S2:408.41:7-hydroxy-8-[(E)-phenyldiazenyl]naphthalene-1,3-disulfonic acid:c1ccc(cc1)/N=N/c2c(ccc3c2c(cc(c3)S(=O)(=O)O)S(=O)(=O)O)O:InChI=1S/C16H12N2O7S2/c19-13-7-6-10-8-12(26(20,21)22)9-14(27(23,24)25)15(10)16(13)18-17-11-4-2-1-3-5-11/h1-9,19H,(H,20,21,22)(H,23,24,25)/b18-17+:MPVDXIMFBOLMNW-ISLYRVAYSA-N;A8E:B:C5 H8 Br N O2:194.03:(2S)-2-amino-4-bromopent-4-enoic acid:C=C(C[C@@H](C(=O)O)N)Br:InChI=1S/C5H8BrNO2/c1-3(6)2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9)/t4-/m0/s1:YTCSGBSYHNQHFD-BYPYZUCNSA-N", "pmid": "29453800", "remarks": "Curved pair of sheets formed from SOD1 residues 28-38 with familial mutation G37R", "amyloid_non_amyloid": "Non-amyloid", "type": "Fibril", "inchi": "InChI=1S/C5H8BrNO2/c1-3(6)2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9)/t4-/m0/s1%%InChI=1S/C16H12N2O7S2/c19-13-7-6-10-8-12(26(20,21)22)9-14(27(23,24)25)15(10)16(13)18-17-11-4-2-1-3-5-11/h1-9,19H,(H,20,21,22)(H,23,24,25)/b18-17+%%InChI=1S/C5H8BrNO2/c1-3(6)2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9)/t4-/m0/s1", "resolution": "1.8", "species": "Homo sapiens", "secondary_structure": "KXKVWGSIKRL#CCCEEECCSCC&KXKVWGSIKRL#CCCEEECCSCC", "chain_id": "A%%A%%B", "gene_names": "", "r_value_free": "0.267", "pdb_id": "6B79", "reference": "Protein Sci. 2018 Jul;27(7):1231-1242.", "keyword": "Superoxide dismutase [Cu-Zn]", "protein_name": "Superoxide dismutase [Cu-Zn]", "ligand_formula": "C5 H8 Br N O2%%C16 H12 N2 O7 S2%%C5 H8 Br N O2", "peptide_protein_sequence": "chain-ID A: KXKVWGSIKRL; chain-ID B: KXKVWGSIKRL", "entry": "S-0502", "length": "11", "uniprot_ac": "P00441", "author": "Sangwan, S., Sawaya, M.R., Murray, K.A., Hughes, M.P., Eisenberg, D.S.", "ligand_smiles": "C=C(C[C@@H](C(=O)O)N)Br%%c1ccc(cc1)/N=N/c2c(ccc3c2c(cc(c3)S(=O)(=O)O)S(=O)(=O)O)O%%C=C(C[C@@H](C(=O)O)N)Br", "ligand_mw": "194.03%%408.41%%194.03", "alternative_name": "", "ligand_name": "(2S)-2-amino-4-bromopent-4-enoic acid%%7-hydroxy-8-[(E)-phenyldiazenyl]naphthalene-1,3-disulfonic acid%%(2S)-2-amino-4-bromopent-4-enoic acid", "pdb_classification": "PROTEIN FIBRIL", "global_stoichiometry": "Homo 8-mer - A8 ", "inchi_key": "YTCSGBSYHNQHFD-BYPYZUCNSA-N%%MPVDXIMFBOLMNW-ISLYRVAYSA-N%%YTCSGBSYHNQHFD-BYPYZUCNSA-N", "ligand_id": "A8E%%ORA%%A8E"}