data_26516 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26516 _Entry.Title ; Transient small molecule interactions kinetically modulate amyloid b peptide self-assembly ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-02-23 _Entry.Accession_date 2015-02-23 _Entry.Last_release_date 2015-02-24 _Entry.Original_release_date 2015-02-24 _Entry.Origination BMRB _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Axel Abelein . . . 26516 2 Lisa Lang . . . 26516 3 Christofer Lendel . . . 26516 4 Astrid Graslund . . . 26516 5 Jens Danielsson . . . 26516 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Department of Biochemistry and Biophysics, Stockholm University, Svante Arrhenius v g 16, SE-106 91 Stockholm, Sweden' . 26516 2 . 'Department of Molecular Biology, Swedish University of Agricultural Sciences, P.O. Box 590, SE-751 24 Uppsala, Sweden' . 26516 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID heteronucl_T2_relaxation 1 26516 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'T2 relaxation values' 23 26516 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2015-02-24 2015-02-23 original author . 26516 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 26508 'amyloid B peptide and lacmoid' 26516 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26516 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23058290 _Citation.Full_citation . _Citation.Title ; Transient small molecule interactions kinetically modulate amyloid b peptide self-assembly ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS Lett.' _Citation.Journal_name_full . _Citation.Journal_volume 586 _Citation.Journal_issue 22 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 3991 _Citation.Page_last 3995 _Citation.Year 2012 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Axel Abelein . . . 26516 1 2 Lisa Lang . . . 26516 1 3 Christofer Lendel . . . 26516 1 4 Astrid Graslund . . . 26516 1 5 Jens Danielsson . . . 26516 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26516 _Assembly.ID 1 _Assembly.Name 'amyloid B peptide and Congo Red' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'amyloid B' 1 $amyloid_B A . yes native no no . . . 26516 1 2 'Congo Red' 2 $entity_CGO B . no native no no . . . 26516 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_amyloid_B _Entity.Sf_category entity _Entity.Sf_framecode amyloid_B _Entity.Entry_ID 26516 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name amyloid_B _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; DAEFRHDSGYEVHHQKLVFF AEDVGSNKGAIIGLMVGGVV ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 40 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 11435 . Amyloid-beta-(1-40) . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 26516 1 2 no BMRB 15775 . APP_C99 . . . . . 100.00 122 100.00 100.00 1.20e-18 . . . . 26516 1 3 no BMRB 17159 . Amyloid_beta-Peptide . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 26516 1 4 no BMRB 17186 . Abeta . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 26516 1 5 no BMRB 17764 . Abeta . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 26516 1 6 no BMRB 17793 . Abeta(1-42) . . . . . 100.00 42 100.00 100.00 1.28e-18 . . . . 26516 1 7 no BMRB 17794 . Abeta(1-42) . . . . . 100.00 42 100.00 100.00 1.28e-18 . . . . 26516 1 8 no BMRB 17795 . Abeta(1-40) . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 26516 1 9 no BMRB 17796 . Abeta40 . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 26516 1 10 no BMRB 18052 . Pyroglutamate_Abeta . . . . . 92.50 38 100.00 100.00 2.74e-16 . . . . 26516 1 11 no BMRB 18127 . beta-amyloid . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 26516 1 12 no BMRB 18128 . beta-amyloid . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 26516 1 13 no BMRB 18129 . beta-amyloid . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 26516 1 14 no BMRB 18131 . beta-amyloid . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 26516 1 15 no BMRB 19009 . beta-amyloid_peptide . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 26516 1 16 no BMRB 19309 . amyloid_peptide . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 26516 1 17 no BMRB 19393 . Abeta . . . . . 100.00 39 97.50 97.50 5.36e-16 . . . . 26516 1 18 no BMRB 25218 . amyloid_peptide . . . . . 100.00 42 100.00 100.00 1.28e-18 . . . . 26516 1 19 no BMRB 25289 . amyloid_beta . . . . . 100.00 39 97.50 97.50 5.36e-16 . . . . 26516 1 20 no BMRB 25429 . entity . . . . . 100.00 42 100.00 100.00 1.28e-18 . . . . 26516 1 21 no BMRB 26508 . amyloid_B . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 26516 1 22 no PDB 1AMB . "Solution Structure Of Residues 1-28 Of The Amyloid Beta- Peptide" . . . . . 70.00 28 100.00 100.00 2.11e-10 . . . . 26516 1 23 no PDB 1AMC . "Solution Structure Of Residues 1-28 Of The Amyloid Beta- Peptide" . . . . . 70.00 28 100.00 100.00 2.11e-10 . . . . 26516 1 24 no PDB 1AML . "The Alzheimer`s Disease Amyloid A4 Peptide (Residues 1-40)" . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 26516 1 25 no PDB 1BA4 . "The Solution Structure Of Amyloid Beta-Peptide (1-40) In A Water-Micelle Environment. Is The Membrane-Spanning Domain Where We " . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 26516 1 26 no PDB 1BA6 . "Solution Structure Of The Methionine-Oxidized Amyloid Beta- Peptide (1-40). Does Oxidation Affect Conformational Switching? Nmr" . . . . . 100.00 40 97.50 97.50 1.67e-17 . . . . 26516 1 27 no PDB 1HZ3 . "Alzheimer's Disease Amyloid-Beta Peptide (Residues 10-35)" . . . . . 65.00 26 100.00 100.00 2.06e-08 . . . . 26516 1 28 no PDB 1IYT . "Solution Structure Of The Alzheimer's Disease Amyloid Beta- Peptide (1-42)" . . . . . 100.00 42 100.00 100.00 1.28e-18 . . . . 26516 1 29 no PDB 1Z0Q . "Aqueous Solution Structure Of The Alzheimer's Disease Abeta Peptide (1-42)" . . . . . 100.00 42 100.00 100.00 1.28e-18 . . . . 26516 1 30 no PDB 2BEG . "3d Structure Of Alzheimer's Abeta(1-42) Fibrils" . . . . . 100.00 42 100.00 100.00 1.28e-18 . . . . 26516 1 31 no PDB 2G47 . "Crystal Structure Of Human Insulin-Degrading Enzyme In Complex With Amyloid-Beta (1-40)" . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 26516 1 32 no PDB 2LFM . "A Partially Folded Structure Of Amyloid-Beta(1 40) In An Aqueous Environment" . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 26516 1 33 no PDB 2LMN . "Structural Model For A 40-Residue Beta-Amyloid Fibril With Two-Fold Symmetry, Positive Stagger" . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 26516 1 34 no PDB 2LMO . "Structural Model For A 40-Residue Beta-Amyloid Fibril With Two-Fold Symmetry, Negative Stagger" . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 26516 1 35 no PDB 2LMP . "Structural Model For A 40-Residue Beta-Amyloid Fibril With Three-Fold Symmetry, Positive Stagger" . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 26516 1 36 no PDB 2LMQ . "Structural Model For A 40-Residue Beta-Amyloid Fibril With Three-Fold Symmetry, Negative Stagger" . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 26516 1 37 no PDB 2LNQ . "40-residue D23n Beta Amyloid Fibril" . . . . . 100.00 40 97.50 100.00 5.11e-18 . . . . 26516 1 38 no PDB 2LP1 . "The Solution Nmr Structure Of The Transmembrane C-Terminal Domain Of The Amyloid Precursor Protein (C99)" . . . . . 100.00 122 100.00 100.00 1.20e-18 . . . . 26516 1 39 no PDB 2M4J . "40-residue Beta-amyloid Fibril Derived From Alzheimer's Disease Brain" . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 26516 1 40 no PDB 2M9R . "3d Nmr Structure Of A Complex Between The Amyloid Beta Peptide (1-40) And The Polyphenol Epsilon-viniferin Glucoside" . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 26516 1 41 no PDB 2M9S . "3d Nmr Structure Of A Complex Between The Amyloid Beta Peptide (1-40) And The Polyphenol Epsilon-viniferin Glucoside" . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 26516 1 42 no PDB 2MVX . "Atomic-resolution 3d Structure Of Amyloid-beta Fibrils: The Osaka Mutation" . . . . . 100.00 39 97.50 97.50 5.36e-16 . . . . 26516 1 43 no PDB 2MXU . "42-residue Beta Amyloid Fibril" . . . . . 100.00 42 100.00 100.00 1.28e-18 . . . . 26516 1 44 no PDB 2OTK . "Structure Of Alzheimer Ab Peptide In Complex With An Engineered Binding Protein" . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 26516 1 45 no PDB 2WK3 . "Crystal Structure Of Human Insulin-Degrading Enzyme In Complex With Amyloid-Beta (1-42)" . . . . . 100.00 42 100.00 100.00 1.28e-18 . . . . 26516 1 46 no PDB 3BAE . "Crystal Structure Of Fab Wo2 Bound To The N Terminal Domain Of Amyloid Beta Peptide (1-28)" . . . . . 70.00 28 100.00 100.00 2.11e-10 . . . . 26516 1 47 no PDB 3IFN . "X-ray Structure Of Amyloid Beta Peptide:antibody (abeta1-40:12a11) Complex" . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 26516 1 48 no PDB 4HIX . "Crystal Structure Of A Humanised 3d6 Fab Bound To Amyloid Beta Peptide" . . . . . 70.00 28 100.00 100.00 2.11e-10 . . . . 26516 1 49 no PDB 4M1C . "Crystal Structure Analysis Of Fab-bound Human Insulin Degrading Enzyme (ide) In Complex With Amyloid-beta (1-40)" . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 26516 1 50 no PDB 4MVI . "Crystal Structure Of An Engineered Lipocalin (anticalin Us7) In Complex With The Alzheimer Amyloid Peptide Abeta(1-40)" . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 26516 1 51 no PDB 4MVL . "Crystal Structure Of An Engineered Lipocalin (anticalin H1ga) In Complex With The Alzheimer Amyloid Peptide Abeta1-40" . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 26516 1 52 no PDB 4NGE . "Crystal Structure Of Human Presequence Protease In Complex With Amyloid-beta (1-40)" . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 26516 1 53 no PDB 4ONG . "Fab Fragment Of 3d6 In Complex With Amyloid Beta 1-40" . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 26516 1 54 no PDB 5AEF . "Electron Cryo-microscopy Of An Abeta(1-42)amyloid Fibril" . . . . . 65.00 28 100.00 100.00 3.73e-07 . . . . 26516 1 55 no DBJ BAA22264 . "amyloid precursor protein [Homo sapiens]" . . . . . 100.00 770 100.00 100.00 1.28e-18 . . . . 26516 1 56 no DBJ BAA84580 . "amyloid precursor protein [Sus scrofa]" . . . . . 100.00 770 100.00 100.00 1.28e-18 . . . . 26516 1 57 no DBJ BAB71958 . "amyloid precursor protein [Homo sapiens]" . . . . . 100.00 52 97.50 100.00 1.74e-18 . . . . 26516 1 58 no DBJ BAD51938 . "amyloid beta A4 precursor protein [Macaca fascicularis]" . . . . . 100.00 696 100.00 100.00 1.14e-18 . . . . 26516 1 59 no DBJ BAE01907 . "unnamed protein product [Macaca fascicularis]" . . . . . 100.00 751 100.00 100.00 1.43e-18 . . . . 26516 1 60 no EMBL CAA30050 . "amyloid A4 protein [Homo sapiens]" . . . . . 100.00 751 100.00 100.00 1.25e-18 . . . . 26516 1 61 no EMBL CAA31830 . "A4 amyloid protein precursor [Homo sapiens]" . . . . . 100.00 695 100.00 100.00 1.30e-18 . . . . 26516 1 62 no EMBL CAA39589 . "amyloid precursor protein [Bos taurus]" . . . . . 100.00 59 100.00 100.00 3.56e-19 . . . . 26516 1 63 no EMBL CAA39590 . "amyloid precursor protein [Canis lupus familiaris]" . . . . . 100.00 58 100.00 100.00 3.68e-19 . . . . 26516 1 64 no EMBL CAA39591 . "amyloid precursor protein [Cavia sp.]" . . . . . 100.00 58 100.00 100.00 3.68e-19 . . . . 26516 1 65 no GB AAA35540 . "amyloid protein, partial [Homo sapiens]" . . . . . 95.00 97 100.00 100.00 2.36e-17 . . . . 26516 1 66 no GB AAA36829 . "amyloid b-protein precursor [Macaca fascicularis]" . . . . . 100.00 695 100.00 100.00 1.30e-18 . . . . 26516 1 67 no GB AAA51564 . "amyloid beta protein, partial [Homo sapiens]" . . . . . 75.00 30 100.00 100.00 1.09e-11 . . . . 26516 1 68 no GB AAA51722 . "amyloid beta-protein precursor, partial [Homo sapiens]" . . . . . 100.00 412 100.00 100.00 9.13e-19 . . . . 26516 1 69 no GB AAA51726 . "beta-amyloid A4, partial [Homo sapiens]" . . . . . 100.00 264 100.00 100.00 1.74e-18 . . . . 26516 1 70 no PIR A60045 . "Alzheimer's disease amyloid beta/A4 protein precursor - dog (fragment)" . . . . . 100.00 57 100.00 100.00 4.01e-19 . . . . 26516 1 71 no PIR D60045 . "Alzheimer's disease amyloid beta/A4 protein precursor - bovine (fragment)" . . . . . 100.00 57 100.00 100.00 4.01e-19 . . . . 26516 1 72 no PIR E60045 . "Alzheimer's disease amyloid beta/A4 protein precursor - sheep (fragment)" . . . . . 100.00 57 100.00 100.00 4.01e-19 . . . . 26516 1 73 no PIR G60045 . "Alzheimer's disease amyloid beta/A4 protein precursor - guinea pig (fragment)" . . . . . 100.00 57 100.00 100.00 4.01e-19 . . . . 26516 1 74 no PIR PQ0438 . "Alzheimer's disease amyloid A4 protein precursor - rabbit (fragment)" . . . . . 100.00 82 100.00 100.00 4.05e-19 . . . . 26516 1 75 no PRF 1303338A . "amyloid A4 protein precursor" . . . . . 100.00 695 100.00 100.00 1.30e-18 . . . . 26516 1 76 no PRF 1403400A . "amyloid protein A4" . . . . . 100.00 751 100.00 100.00 1.25e-18 . . . . 26516 1 77 no PRF 1405204A . "amyloid protein" . . . . . 100.00 42 100.00 100.00 1.28e-18 . . . . 26516 1 78 no PRF 1507304A . "beta amyloid peptide precursor" . . . . . 100.00 412 100.00 100.00 9.42e-19 . . . . 26516 1 79 no PRF 1507304B . "beta amyloid peptide precursor" . . . . . 100.00 574 100.00 100.00 4.07e-18 . . . . 26516 1 80 no REF NP_000475 . "amyloid beta A4 protein isoform a precursor [Homo sapiens]" . . . . . 100.00 770 100.00 100.00 1.28e-18 . . . . 26516 1 81 no REF NP_001006601 . "amyloid beta A4 protein isoform APP-770 precursor [Canis lupus familiaris]" . . . . . 100.00 770 100.00 100.00 1.28e-18 . . . . 26516 1 82 no REF NP_001013036 . "amyloid beta A4 protein precursor [Pan troglodytes]" . . . . . 100.00 770 100.00 100.00 1.28e-18 . . . . 26516 1 83 no REF NP_001070264 . "amyloid beta A4 protein precursor [Bos taurus]" . . . . . 100.00 695 100.00 100.00 1.30e-18 . . . . 26516 1 84 no REF NP_001127014 . "amyloid beta A4 protein precursor [Pongo abelii]" . . . . . 100.00 695 100.00 100.00 1.65e-18 . . . . 26516 1 85 no SP P05067 . "RecName: Full=Amyloid beta A4 protein; AltName: Full=ABPP; AltName: Full=APPI; Short=APP; AltName: Full=Alzheimer disease amylo" . . . . . 100.00 770 100.00 100.00 1.28e-18 . . . . 26516 1 86 no SP P53601 . "RecName: Full=Amyloid beta A4 protein; AltName: Full=ABPP; Short=APP; AltName: Full=Alzheimer disease amyloid A4 protein homolo" . . . . . 100.00 770 100.00 100.00 1.28e-18 . . . . 26516 1 87 no SP P79307 . "RecName: Full=Amyloid beta A4 protein; AltName: Full=ABPP; Short=APP; AltName: Full=Alzheimer disease amyloid A4 protein homolo" . . . . . 100.00 770 100.00 100.00 1.28e-18 . . . . 26516 1 88 no SP P86906 . "RecName: Full=Amyloid beta A4 protein; AltName: Full=ABPP; Short=APP; AltName: Full=Alzheimer disease amyloid A4 protein homolo" . . . . . 100.00 40 97.50 100.00 5.51e-18 . . . . 26516 1 89 no SP Q28053 . "RecName: Full=Amyloid beta A4 protein; AltName: Full=ABPP; Short=APP; AltName: Full=Alzheimer disease amyloid A4 protein homolo" . . . . . 100.00 59 100.00 100.00 3.56e-19 . . . . 26516 1 90 no TPG DAA33655 . "TPA: amyloid beta A4 protein [Bos taurus]" . . . . . 100.00 695 100.00 100.00 1.30e-18 . . . . 26516 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 ASP . 26516 1 2 2 ALA . 26516 1 3 3 GLU . 26516 1 4 4 PHE . 26516 1 5 5 ARG . 26516 1 6 6 HIS . 26516 1 7 7 ASP . 26516 1 8 8 SER . 26516 1 9 9 GLY . 26516 1 10 10 TYR . 26516 1 11 11 GLU . 26516 1 12 12 VAL . 26516 1 13 13 HIS . 26516 1 14 14 HIS . 26516 1 15 15 GLN . 26516 1 16 16 LYS . 26516 1 17 17 LEU . 26516 1 18 18 VAL . 26516 1 19 19 PHE . 26516 1 20 20 PHE . 26516 1 21 21 ALA . 26516 1 22 22 GLU . 26516 1 23 23 ASP . 26516 1 24 24 VAL . 26516 1 25 25 GLY . 26516 1 26 26 SER . 26516 1 27 27 ASN . 26516 1 28 28 LYS . 26516 1 29 29 GLY . 26516 1 30 30 ALA . 26516 1 31 31 ILE . 26516 1 32 32 ILE . 26516 1 33 33 GLY . 26516 1 34 34 LEU . 26516 1 35 35 MET . 26516 1 36 36 VAL . 26516 1 37 37 GLY . 26516 1 38 38 GLY . 26516 1 39 39 VAL . 26516 1 40 40 VAL . 26516 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ASP 1 1 26516 1 . ALA 2 2 26516 1 . GLU 3 3 26516 1 . PHE 4 4 26516 1 . ARG 5 5 26516 1 . HIS 6 6 26516 1 . ASP 7 7 26516 1 . SER 8 8 26516 1 . GLY 9 9 26516 1 . TYR 10 10 26516 1 . GLU 11 11 26516 1 . VAL 12 12 26516 1 . HIS 13 13 26516 1 . HIS 14 14 26516 1 . GLN 15 15 26516 1 . LYS 16 16 26516 1 . LEU 17 17 26516 1 . VAL 18 18 26516 1 . PHE 19 19 26516 1 . PHE 20 20 26516 1 . ALA 21 21 26516 1 . GLU 22 22 26516 1 . ASP 23 23 26516 1 . VAL 24 24 26516 1 . GLY 25 25 26516 1 . SER 26 26 26516 1 . ASN 27 27 26516 1 . LYS 28 28 26516 1 . GLY 29 29 26516 1 . ALA 30 30 26516 1 . ILE 31 31 26516 1 . ILE 32 32 26516 1 . GLY 33 33 26516 1 . LEU 34 34 26516 1 . MET 35 35 26516 1 . VAL 36 36 26516 1 . GLY 37 37 26516 1 . GLY 38 38 26516 1 . VAL 39 39 26516 1 . VAL 40 40 26516 1 stop_ save_ save_entity_CGO _Entity.Sf_category entity _Entity.Sf_framecode entity_CGO _Entity.Entry_ID 26516 _Entity.ID 2 _Entity.BMRB_code CGO _Entity.Name 'sodium 3,3'-(1E,1'E)-biphenyl-4,4'-diylbis(diazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonate)' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID CGO _Entity.Nonpolymer_comp_label $chem_comp_CGO _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 696.663 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'sodium 3,3'-(1E,1'E)-biphenyl-4,4'-diylbis(diazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonate)' BMRB 26516 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'sodium 3,3'-(1E,1'E)-biphenyl-4,4'-diylbis(diazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonate)' BMRB 26516 2 CGO 'Three letter code' 26516 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 CGO $chem_comp_CGO 26516 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 26516 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $amyloid_B . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 26516 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 26516 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $amyloid_B . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . BL21(DE3) . . . . . . 26516 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CGO _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CGO _Chem_comp.Entry_ID 26516 _Chem_comp.ID CGO _Chem_comp.Provenance PDB _Chem_comp.Name 'sodium 3,3'-(1E,1'E)-biphenyl-4,4'-diylbis(diazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonate)' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CGO _Chem_comp.PDB_code CGO _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CGO _Chem_comp.Number_atoms_all 70 _Chem_comp.Number_atoms_nh 48 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C32H24N6O6S2.2Na/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)34;;/h1-18H,33-34H2,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2/b37-35+,38-36+;; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms 'congo red' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C32 H22 N6 Na2 O6 S2' _Chem_comp.Formula_weight 696.663 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag yes _Chem_comp.Model_coordinates_db_code 2LBU _Chem_comp.Processing_site PDBJ _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID c1cc2c(cc(c(c2cc1)N)/N=N/c3ccc(cc3)c4ccc(cc4)/N=N/c5c(c6c(c(c5)S(=O)(=O)[O-][Na+])cccc6)N)S(=O)(=O)[O-][Na+] SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.2 26516 CGO c1ccc2c(c1)c(cc(c2N)N=Nc3ccc(cc3)c4ccc(cc4)N=Nc5cc(c6ccccc6c5N)S(=O)(=O)[O-][Na+])S(=O)(=O)[O-][Na+] SMILES 'OpenEye OEToolkits' 1.7.2 26516 CGO InChI=1S/C32H24N6O6S2.2Na/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)34;;/h1-18H,33-34H2,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2/b37-35+,38-36+;; InChI InChI 1.03 26516 CGO IQFVPQOLBLOTPF-HKXUKFGYSA-L InChIKey InChI 1.03 26516 CGO [Na+][O-]S(=O)(=O)c5cc(/N=N/c1ccc(cc1)c4ccc(/N=N/c3c(c2ccccc2c(c3)S(=O)(=O)[O-][Na+])N)cc4)c(N)c6c5cccc6 SMILES ACDLabs 12.01 26516 CGO Nc1c(cc(c2ccccc12)[S](=O)(=O)[O-][Na+])N=Nc3ccc(cc3)c4ccc(cc4)N=Nc5cc(c6ccccc6c5N)[S](=O)(=O)[O-][Na+] SMILES CACTVS 3.370 26516 CGO Nc1c(cc(c2ccccc12)[S](=O)(=O)[O-][Na+])N=Nc3ccc(cc3)c4ccc(cc4)N=Nc5cc(c6ccccc6c5N)[S](=O)(=O)[O-][Na+] SMILES_CANONICAL CACTVS 3.370 26516 CGO stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID mu-{3,3'-[biphenyl-4,4'-diyldi(E)diazene-2,1-diyl]bis(4-aminonaphthalene-1-sulfonato-kappaO)(2-)}disodium 'SYSTEMATIC NAME' ACDLabs 12.01 26516 CGO stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID OAA OAA OAA OAA . O . . N -1 . . . 1 no no . . . . -12.786 . -0.040 . -18.371 . . . . 1 . 26516 CGO CAB CAB CAB CAB . C . . N 0 . . . 1 yes no . . . . 8.527 . -8.684 . -16.171 . . . . 2 . 26516 CGO OAC OAC OAC OAC . O . . N 0 . . . 1 no no . . . . -11.404 . 1.905 . -18.876 . . . . 3 . 26516 CGO SAD SAD SAD SAD . S . . N 0 . . . 1 no no . . . . -11.380 . 0.433 . -18.595 . . . . 4 . 26516 CGO OAE OAE OAE OAE . O . . N 0 . . . 1 no no . . . . -10.825 . -0.269 . -19.798 . . . . 5 . 26516 CGO CAF CAF CAF CAF . C . . N 0 . . . 1 yes no . . . . -12.471 . 1.607 . -14.538 . . . . 6 . 26516 CGO CAG CAG CAG CAG . C . . N 0 . . . 1 yes no . . . . -12.034 . 1.205 . -15.795 . . . . 7 . 26516 CGO CAH CAH CAH CAH . C . . N 0 . . . 1 yes no . . . . -10.835 . 0.514 . -15.928 . . . . 8 . 26516 CGO CAI CAI CAI CAI . C . . N 0 . . . 1 yes no . . . . -10.405 . 0.100 . -17.183 . . . . 9 . 26516 CGO CAJ CAJ CAJ CAJ . C . . N 0 . . . 1 yes no . . . . -9.204 . -0.589 . -17.307 . . . . 10 . 26516 CGO CAK CAK CAK CAK . C . . N 0 . . . 1 yes no . . . . -11.701 . 1.324 . -13.414 . . . . 11 . 26516 CGO CAL CAL CAL CAL . C . . N 0 . . . 1 yes no . . . . -10.503 . 0.633 . -13.549 . . . . 12 . 26516 CGO CAM CAM CAM CAM . C . . N 0 . . . 1 yes no . . . . -10.070 . 0.226 . -14.805 . . . . 13 . 26516 CGO CAN CAN CAN CAN . C . . N 0 . . . 1 yes no . . . . -8.871 . -0.466 . -14.929 . . . . 14 . 26516 CGO CAO CAO CAO CAO . C . . N 0 . . . 1 yes no . . . . -8.428 . -0.866 . -16.187 . . . . 15 . 26516 CGO NAP NAP NAP NAP . N . . N 0 . . . 1 no no . . . . -7.223 . -1.401 . -16.381 . . . . 16 . 26516 CGO NAQ NAQ NAQ NAQ . N . . N 0 . . . 1 no no . . . . -6.418 . -1.554 . -15.466 . . . . 17 . 26516 CGO CAR CAR CAR CAR . C . . N 0 . . . 1 yes no . . . . -5.232 . -2.107 . -15.710 . . . . 18 . 26516 CGO CAS CAS CAS CAS . C . . N 0 . . . 1 yes no . . . . -4.916 . -2.533 . -16.994 . . . . 19 . 26516 CGO CAT CAT CAT CAT . C . . N 0 . . . 1 yes no . . . . -3.686 . -3.127 . -17.246 . . . . 20 . 26516 CGO OAU OAU OAU OAU . O . . N -1 . . . 1 no no . . . . 6.667 . -9.724 . -19.375 . . . . 21 . 26516 CGO NAV NAV NAV NAV . N . . N 0 . . . 1 no no . . . . -8.256 . -0.859 . -13.816 . . . . 22 . 26516 CGO CAW CAW CAW CAW . C . . N 0 . . . 1 yes no . . . . -4.319 . -2.272 . -14.678 . . . . 23 . 26516 CGO CAX CAX CAX CAX . C . . N 0 . . . 1 yes no . . . . -3.086 . -2.867 . -14.926 . . . . 24 . 26516 CGO CAY CAY CAY CAY . C . . N 0 . . . 1 yes no . . . . -2.772 . -3.295 . -16.213 . . . . 25 . 26516 CGO CAZ CAZ CAZ CAZ . C . . N 0 . . . 1 yes no . . . . -1.549 . -3.911 . -16.464 . . . . 26 . 26516 CGO CBA CBA CBA CBA . C . . N 0 . . . 1 yes no . . . . -0.595 . -4.012 . -15.455 . . . . 27 . 26516 CGO CBB CBB CBB CBB . C . . N 0 . . . 1 yes no . . . . 0.616 . -4.643 . -15.708 . . . . 28 . 26516 CGO SBC SBC SBC SBC . S . . N 0 . . . 1 no no . . . . 5.750 . -8.547 . -19.542 . . . . 29 . 26516 CGO NBD NBD NBD NBD . N . . N 0 . . . 1 no no . . . . 4.696 . -6.130 . -14.313 . . . . 30 . 26516 CGO OBE OBE OBE OBE . O . . N 0 . . . 1 no no . . . . 6.381 . -7.561 . -20.478 . . . . 31 . 26516 CGO OBF OBF OBF OBF . O . . N 0 . . . 1 no no . . . . 4.457 . -9.034 . -20.125 . . . . 32 . 26516 CGO CBG CBG CBG CBG . C . . N 0 . . . 1 yes no . . . . -1.288 . -4.436 . -17.724 . . . . 33 . 26516 CGO CBH CBH CBH CBH . C . . N 0 . . . 1 yes no . . . . -0.076 . -5.068 . -17.977 . . . . 34 . 26516 CGO CBI CBI CBI CBI . C . . N 0 . . . 1 yes no . . . . 0.878 . -5.170 . -16.968 . . . . 35 . 26516 CGO NBJ NBJ NBJ NBJ . N . . N 0 . . . 1 no no . . . . 2.026 . -5.799 . -17.203 . . . . 36 . 26516 CGO NBK NBK NBK NBK . N . . N 0 . . . 1 no no . . . . 2.858 . -5.914 . -16.304 . . . . 37 . 26516 CGO CBL CBL CBL CBL . C . . N 0 . . . 1 yes no . . . . 4.008 . -6.546 . -16.528 . . . . 38 . 26516 CGO CBM CBM CBM CBM . C . . N 0 . . . 1 yes no . . . . 4.943 . -6.664 . -15.506 . . . . 39 . 26516 CGO CBN CBN CBN CBN . C . . N 0 . . . 1 yes no . . . . 6.133 . -7.347 . -15.726 . . . . 40 . 26516 CGO CBO CBO CBO CBO . C . . N 0 . . . 1 yes no . . . . 7.070 . -7.449 . -14.706 . . . . 41 . 26516 CGO CBP CBP CBP CBP . C . . N 0 . . . 1 yes no . . . . 8.269 . -8.116 . -14.928 . . . . 42 . 26516 CGO CBQ CBQ CBQ CBQ . C . . N 0 . . . 1 yes no . . . . 4.265 . -7.110 . -17.773 . . . . 43 . 26516 CGO CBR CBR CBR CBR . C . . N 0 . . . 1 yes no . . . . 5.453 . -7.798 . -17.990 . . . . 44 . 26516 CGO CBS CBS CBS CBS . C . . N 0 . . . 1 yes no . . . . 6.388 . -7.915 . -16.968 . . . . 45 . 26516 CGO CBT CBT CBT CBT . C . . N 0 . . . 1 yes no . . . . 7.586 . -8.583 . -17.191 . . . . 46 . 26516 CGO NAA NAA NAA NAA . NA . . N 1 . . . 0 no no . . . . -13.016 . -0.677 . -19.037 . . . . 47 . 26516 CGO HAB HAB HAB HAB . H . . N 0 . . . 1 no no . . . . 9.458 . -9.204 . -16.345 . . . . 48 . 26516 CGO HAF HAF HAF HAF . H . . N 0 . . . 1 no no . . . . -13.406 . 2.138 . -14.434 . . . . 49 . 26516 CGO HAG HAG HAG HAG . H . . N 0 . . . 1 no no . . . . -12.627 . 1.430 . -16.669 . . . . 50 . 26516 CGO HAJ HAJ HAJ HAJ . H . . N 0 . . . 1 no no . . . . -8.871 . -0.912 . -18.282 . . . . 51 . 26516 CGO HAK HAK HAK HAK . H . . N 0 . . . 1 no no . . . . -12.034 . 1.641 . -12.437 . . . . 52 . 26516 CGO HAL HAL HAL HAL . H . . N 0 . . . 1 no no . . . . -9.907 . 0.412 . -12.676 . . . . 53 . 26516 CGO HAS HAS HAS HAS . H . . N 0 . . . 1 no no . . . . -5.627 . -2.402 . -17.796 . . . . 54 . 26516 CGO HAT HAT HAT HAT . H . . N 0 . . . 1 no no . . . . -3.440 . -3.458 . -18.244 . . . . 55 . 26516 CGO NAU NAU NAU NAU . NA . . N 1 . . . 0 no no . . . . 6.229 . -10.512 . -19.673 . . . . 56 . 26516 CGO HNAV HNAV HNAV HNAV . H . . N 0 . . . 0 no no . . . . -7.413 . -1.341 . -14.053 . . . . 57 . 26516 CGO HNAA HNAA HNAA HNAA . H . . N 0 . . . 0 no no . . . . -8.037 . -0.060 . -13.256 . . . . 58 . 26516 CGO HAW HAW HAW HAW . H . . N 0 . . . 1 no no . . . . -4.566 . -1.938 . -13.681 . . . . 59 . 26516 CGO HAX HAX HAX HAX . H . . N 0 . . . 1 no no . . . . -2.375 . -2.996 . -14.123 . . . . 60 . 26516 CGO HBA HBA HBA HBA . H . . N 0 . . . 1 no no . . . . -0.796 . -3.600 . -14.477 . . . . 61 . 26516 CGO HBB HBB HBB HBB . H . . N 0 . . . 1 no no . . . . 1.355 . -4.725 . -14.925 . . . . 62 . 26516 CGO HNBD HNBD HNBD HNBD . H . . N 0 . . . 0 no no . . . . 5.467 . -6.307 . -13.702 . . . . 63 . 26516 CGO HNBA HNBA HNBA HNBA . H . . N 0 . . . 0 no no . . . . 4.567 . -5.143 . -14.410 . . . . 64 . 26516 CGO HBG HBG HBG HBG . H . . N 0 . . . 1 no no . . . . -2.027 . -4.353 . -18.507 . . . . 65 . 26516 CGO HBH HBH HBH HBH . H . . N 0 . . . 1 no no . . . . 0.125 . -5.479 . -18.955 . . . . 66 . 26516 CGO HBO HBO HBO HBO . H . . N 0 . . . 1 no no . . . . 6.867 . -7.010 . -13.740 . . . . 67 . 26516 CGO HBP HBP HBP HBP . H . . N 0 . . . 1 no no . . . . 8.999 . -8.193 . -14.136 . . . . 68 . 26516 CGO HBQ HBQ HBQ HBQ . H . . N 0 . . . 1 no no . . . . 3.543 . -7.014 . -18.570 . . . . 69 . 26516 CGO HBT HBT HBT HBT . H . . N 0 . . . 1 no no . . . . 7.787 . -9.024 . -18.156 . . . . 70 . 26516 CGO stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING OAA SAD no N 1 . 26516 CGO 2 . DOUB CAB CBP yes N 2 . 26516 CGO 3 . SING CAB CBT yes N 3 . 26516 CGO 4 . DOUB OAC SAD no N 4 . 26516 CGO 5 . DOUB SAD OAE no N 5 . 26516 CGO 6 . SING SAD CAI no N 6 . 26516 CGO 7 . DOUB CAF CAG yes N 7 . 26516 CGO 8 . SING CAF CAK yes N 8 . 26516 CGO 9 . SING CAG CAH yes N 9 . 26516 CGO 10 . DOUB CAH CAI yes N 10 . 26516 CGO 11 . SING CAH CAM yes N 11 . 26516 CGO 12 . SING CAI CAJ yes N 12 . 26516 CGO 13 . DOUB CAJ CAO yes N 13 . 26516 CGO 14 . DOUB CAK CAL yes N 14 . 26516 CGO 15 . SING CAL CAM yes N 15 . 26516 CGO 16 . DOUB CAM CAN yes N 16 . 26516 CGO 17 . SING CAN CAO yes N 17 . 26516 CGO 18 . SING CAN NAV no N 18 . 26516 CGO 19 . SING CAO NAP no N 19 . 26516 CGO 20 . DOUB NAP NAQ no N 20 . 26516 CGO 21 . SING NAQ CAR no N 21 . 26516 CGO 22 . DOUB CAR CAS yes N 22 . 26516 CGO 23 . SING CAR CAW yes N 23 . 26516 CGO 24 . SING CAS CAT yes N 24 . 26516 CGO 25 . DOUB CAT CAY yes N 25 . 26516 CGO 26 . SING OAU SBC no N 26 . 26516 CGO 27 . DOUB CAW CAX yes N 27 . 26516 CGO 28 . SING CAX CAY yes N 28 . 26516 CGO 29 . SING CAY CAZ yes N 29 . 26516 CGO 30 . DOUB CAZ CBA yes N 30 . 26516 CGO 31 . SING CAZ CBG yes N 31 . 26516 CGO 32 . SING CBA CBB yes N 32 . 26516 CGO 33 . DOUB CBB CBI yes N 33 . 26516 CGO 34 . DOUB SBC OBE no N 34 . 26516 CGO 35 . DOUB SBC OBF no N 35 . 26516 CGO 36 . SING SBC CBR no N 36 . 26516 CGO 37 . SING NBD CBM no N 37 . 26516 CGO 38 . DOUB CBG CBH yes N 38 . 26516 CGO 39 . SING CBH CBI yes N 39 . 26516 CGO 40 . SING CBI NBJ no N 40 . 26516 CGO 41 . DOUB NBJ NBK no N 41 . 26516 CGO 42 . SING NBK CBL no N 42 . 26516 CGO 43 . DOUB CBL CBM yes N 43 . 26516 CGO 44 . SING CBL CBQ yes N 44 . 26516 CGO 45 . SING CBM CBN yes N 45 . 26516 CGO 46 . DOUB CBN CBO yes N 46 . 26516 CGO 47 . SING CBN CBS yes N 47 . 26516 CGO 48 . SING CBO CBP yes N 48 . 26516 CGO 49 . DOUB CBQ CBR yes N 49 . 26516 CGO 50 . SING CBR CBS yes N 50 . 26516 CGO 51 . DOUB CBS CBT yes N 51 . 26516 CGO 52 . SING OAA NAA no N 52 . 26516 CGO 53 . SING CAB HAB no N 53 . 26516 CGO 54 . SING CAF HAF no N 54 . 26516 CGO 55 . SING CAG HAG no N 55 . 26516 CGO 56 . SING CAJ HAJ no N 56 . 26516 CGO 57 . SING CAK HAK no N 57 . 26516 CGO 58 . SING CAL HAL no N 58 . 26516 CGO 59 . SING CAS HAS no N 59 . 26516 CGO 60 . SING CAT HAT no N 60 . 26516 CGO 61 . SING OAU NAU no N 61 . 26516 CGO 62 . SING NAV HNAV no N 62 . 26516 CGO 63 . SING NAV HNAA no N 63 . 26516 CGO 64 . SING CAW HAW no N 64 . 26516 CGO 65 . SING CAX HAX no N 65 . 26516 CGO 66 . SING CBA HBA no N 66 . 26516 CGO 67 . SING CBB HBB no N 67 . 26516 CGO 68 . SING NBD HNBD no N 68 . 26516 CGO 69 . SING NBD HNBA no N 69 . 26516 CGO 70 . SING CBG HBG no N 70 . 26516 CGO 71 . SING CBH HBH no N 71 . 26516 CGO 72 . SING CBO HBO no N 72 . 26516 CGO 73 . SING CBP HBP no N 73 . 26516 CGO 74 . SING CBQ HBQ no N 74 . 26516 CGO 75 . SING CBT HBT no N 75 . 26516 CGO stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26516 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'amyloid B' '[U-100% 15N]' . . 1 $amyloid_B . . 50 . . uM . . . . 26516 1 2 NaOH 'natural abundance' . . . . . . 10 . . mM . . . . 26516 1 3 'sodium-phosphate buffer' 'natural abundance' . . . . . . 10 . . mM . . . . 26516 1 4 'Congo Red' 'natural abundance' . . 2 $entity_CGO . . 166.67 . . uM . . . . 26516 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 26516 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 26516 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 26516 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID temperature 276 . K 26516 1 pH 7.4 . pH 26516 1 pressure 1 . atm 26516 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 26516 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 26516 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 26516 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 26516 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 26516 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 26516 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 26516 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 26516 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 700 . . . 26516 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 26516 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1H-15N HSQC 1' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26516 1 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_heteronuclear_T2_list_1 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronuclear_T2_list_1 _Heteronucl_T2_list.Entry_ID 26516 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method 'no calibration applied' _Heteronucl_T2_list.Temp_control_method 'no temperature control applied' _Heteronucl_T2_list.Spectrometer_frequency_1H 700 _Heteronucl_T2_list.T2_coherence_type S(+,-) _Heteronucl_T2_list.T2_val_units s-1 _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 1 '1H-15N HSQC 1' . . . 26516 1 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 3 3 GLU N N 15 5.82 . . . . . . . . 26516 1 2 . 1 1 5 5 ARG N N 15 9.07 . . . . . . . . 26516 1 3 . 1 1 7 7 ASP N N 15 4.13 . . . . . . . . 26516 1 4 . 1 1 9 9 GLY N N 15 12.77 . . . . . . . . 26516 1 5 . 1 1 10 10 TYR N N 15 8.94 . . . . . . . . 26516 1 6 . 1 1 11 11 GLU N N 15 10.63 . . . . . . . . 26516 1 7 . 1 1 15 15 GLN N N 15 6.26 . . . . . . . . 26516 1 8 . 1 1 17 17 LEU N N 15 11.11 . . . . . . . . 26516 1 9 . 1 1 18 18 VAL N N 15 11.17 . . . . . . . . 26516 1 10 . 1 1 19 19 PHE N N 15 11.99 . . . . . . . . 26516 1 11 . 1 1 20 20 PHE N N 15 12.41 . . . . . . . . 26516 1 12 . 1 1 21 21 ALA N N 15 10.43 . . . . . . . . 26516 1 13 . 1 1 22 22 GLU N N 15 7.34 . . . . . . . . 26516 1 14 . 1 1 24 24 VAL N N 15 8.18 . . . . . . . . 26516 1 15 . 1 1 28 28 LYS N N 15 12.47 . . . . . . . . 26516 1 16 . 1 1 31 31 ILE N N 15 7.38 . . . . . . . . 26516 1 17 . 1 1 32 32 ILE N N 15 8.97 . . . . . . . . 26516 1 18 . 1 1 33 33 GLY N N 15 11.49 . . . . . . . . 26516 1 19 . 1 1 34 34 LEU N N 15 6.88 . . . . . . . . 26516 1 20 . 1 1 35 35 MET N N 15 7.20 . . . . . . . . 26516 1 21 . 1 1 36 36 VAL N N 15 8.99 . . . . . . . . 26516 1 22 . 1 1 37 37 GLY N N 15 7.03 . . . . . . . . 26516 1 23 . 1 1 39 39 VAL N N 15 2.82 . . . . . . . . 26516 1 stop_ save_