data_26508 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26508 _Entry.Title ; Transient small molecule interactions kinetically modulate amyloid b peptide self-assembly ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-02-12 _Entry.Accession_date 2015-02-12 _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 . . . 26508 2 Lisa Lang . . . 26508 3 Christofer Lendel . . . 26508 4 Astrid Graslund . . . 26508 5 Jens Danielsson . . . 26508 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' . 26508 2 . 'Department of Molecular Biology, Swedish University of Agricultural Sciences, P.O. Box 590, SE-751 24 Uppsala, Sweden' . 26508 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID heteronucl_T2_relaxation 2 26508 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'T2 relaxation values' 44 26508 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 2015-02-12 original author . 26508 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 26516 'amyloid B peptide and Congo Red' 26508 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26508 _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 . . . 26508 1 2 Lisa Lang . . . 26508 1 3 Christofer Lendel . . . 26508 1 4 Astrid Graslund . . . 26508 1 5 Jens Danielsson . . . 26508 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26508 _Assembly.ID 1 _Assembly.Name 'amyloid B peptide and lacmoid' _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 . . . 26508 1 2 Lacmoid 2 $entity_lacmoid B . no native no no . . . 26508 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_amyloid_B _Entity.Sf_category entity _Entity.Sf_framecode amyloid_B _Entity.Entry_ID 26508 _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 . . . . 26508 1 2 no BMRB 15775 . APP_C99 . . . . . 100.00 122 100.00 100.00 1.20e-18 . . . . 26508 1 3 no BMRB 17159 . Amyloid_beta-Peptide . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 26508 1 4 no BMRB 17186 . Abeta . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 26508 1 5 no BMRB 17764 . Abeta . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 26508 1 6 no BMRB 17793 . Abeta(1-42) . . . . . 100.00 42 100.00 100.00 1.28e-18 . . . . 26508 1 7 no BMRB 17794 . Abeta(1-42) . . . . . 100.00 42 100.00 100.00 1.28e-18 . . . . 26508 1 8 no BMRB 17795 . Abeta(1-40) . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 26508 1 9 no BMRB 17796 . Abeta40 . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 26508 1 10 no BMRB 18052 . Pyroglutamate_Abeta . . . . . 92.50 38 100.00 100.00 2.74e-16 . . . . 26508 1 11 no BMRB 18127 . beta-amyloid . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 26508 1 12 no BMRB 18128 . beta-amyloid . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 26508 1 13 no BMRB 18129 . beta-amyloid . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 26508 1 14 no BMRB 18131 . beta-amyloid . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 26508 1 15 no BMRB 19009 . beta-amyloid_peptide . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 26508 1 16 no BMRB 19309 . amyloid_peptide . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 26508 1 17 no BMRB 19393 . Abeta . . . . . 100.00 39 97.50 97.50 5.36e-16 . . . . 26508 1 18 no BMRB 25218 . amyloid_peptide . . . . . 100.00 42 100.00 100.00 1.28e-18 . . . . 26508 1 19 no BMRB 25289 . amyloid_beta . . . . . 100.00 39 97.50 97.50 5.36e-16 . . . . 26508 1 20 no BMRB 25429 . entity . . . . . 100.00 42 100.00 100.00 1.28e-18 . . . . 26508 1 21 no BMRB 26516 . amyloid_B . . . . . 100.00 40 100.00 100.00 1.49e-18 . . . . 26508 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 . . . . 26508 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 . . . . 26508 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 . . . . 26508 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 . . . . 26508 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 . . . . 26508 1 27 no PDB 1HZ3 . "Alzheimer's Disease Amyloid-Beta Peptide (Residues 10-35)" . . . . . 65.00 26 100.00 100.00 2.06e-08 . . . . 26508 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 . . . . 26508 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 . . . . 26508 1 30 no PDB 2BEG . "3d Structure Of Alzheimer's Abeta(1-42) Fibrils" . . . . . 100.00 42 100.00 100.00 1.28e-18 . . . . 26508 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 . . . . 26508 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 . . . . 26508 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 . . . . 26508 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 . . . . 26508 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 . . . . 26508 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 . . . . 26508 1 37 no PDB 2LNQ . "40-residue D23n Beta Amyloid Fibril" . . . . . 100.00 40 97.50 100.00 5.11e-18 . . . . 26508 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 . . . . 26508 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 . . . . 26508 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 . . . . 26508 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 . . . . 26508 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 . . . . 26508 1 43 no PDB 2MXU . "42-residue Beta Amyloid Fibril" . . . . . 100.00 42 100.00 100.00 1.28e-18 . . . . 26508 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 . . . . 26508 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 . . . . 26508 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 . . . . 26508 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 . . . . 26508 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 . . . . 26508 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 . . . . 26508 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 . . . . 26508 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 . . . . 26508 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 . . . . 26508 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 . . . . 26508 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 . . . . 26508 1 55 no DBJ BAA22264 . "amyloid precursor protein [Homo sapiens]" . . . . . 100.00 770 100.00 100.00 1.28e-18 . . . . 26508 1 56 no DBJ BAA84580 . "amyloid precursor protein [Sus scrofa]" . . . . . 100.00 770 100.00 100.00 1.28e-18 . . . . 26508 1 57 no DBJ BAB71958 . "amyloid precursor protein [Homo sapiens]" . . . . . 100.00 52 97.50 100.00 1.74e-18 . . . . 26508 1 58 no DBJ BAD51938 . "amyloid beta A4 precursor protein [Macaca fascicularis]" . . . . . 100.00 696 100.00 100.00 1.14e-18 . . . . 26508 1 59 no DBJ BAE01907 . "unnamed protein product [Macaca fascicularis]" . . . . . 100.00 751 100.00 100.00 1.43e-18 . . . . 26508 1 60 no EMBL CAA30050 . "amyloid A4 protein [Homo sapiens]" . . . . . 100.00 751 100.00 100.00 1.25e-18 . . . . 26508 1 61 no EMBL CAA31830 . "A4 amyloid protein precursor [Homo sapiens]" . . . . . 100.00 695 100.00 100.00 1.30e-18 . . . . 26508 1 62 no EMBL CAA39589 . "amyloid precursor protein [Bos taurus]" . . . . . 100.00 59 100.00 100.00 3.56e-19 . . . . 26508 1 63 no EMBL CAA39590 . "amyloid precursor protein [Canis lupus familiaris]" . . . . . 100.00 58 100.00 100.00 3.68e-19 . . . . 26508 1 64 no EMBL CAA39591 . "amyloid precursor protein [Cavia sp.]" . . . . . 100.00 58 100.00 100.00 3.68e-19 . . . . 26508 1 65 no GB AAA35540 . "amyloid protein, partial [Homo sapiens]" . . . . . 95.00 97 100.00 100.00 2.36e-17 . . . . 26508 1 66 no GB AAA36829 . "amyloid b-protein precursor [Macaca fascicularis]" . . . . . 100.00 695 100.00 100.00 1.30e-18 . . . . 26508 1 67 no GB AAA51564 . "amyloid beta protein, partial [Homo sapiens]" . . . . . 75.00 30 100.00 100.00 1.09e-11 . . . . 26508 1 68 no GB AAA51722 . "amyloid beta-protein precursor, partial [Homo sapiens]" . . . . . 100.00 412 100.00 100.00 9.13e-19 . . . . 26508 1 69 no GB AAA51726 . "beta-amyloid A4, partial [Homo sapiens]" . . . . . 100.00 264 100.00 100.00 1.74e-18 . . . . 26508 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 . . . . 26508 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 . . . . 26508 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 . . . . 26508 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 . . . . 26508 1 74 no PIR PQ0438 . "Alzheimer's disease amyloid A4 protein precursor - rabbit (fragment)" . . . . . 100.00 82 100.00 100.00 4.05e-19 . . . . 26508 1 75 no PRF 1303338A . "amyloid A4 protein precursor" . . . . . 100.00 695 100.00 100.00 1.30e-18 . . . . 26508 1 76 no PRF 1403400A . "amyloid protein A4" . . . . . 100.00 751 100.00 100.00 1.25e-18 . . . . 26508 1 77 no PRF 1405204A . "amyloid protein" . . . . . 100.00 42 100.00 100.00 1.28e-18 . . . . 26508 1 78 no PRF 1507304A . "beta amyloid peptide precursor" . . . . . 100.00 412 100.00 100.00 9.42e-19 . . . . 26508 1 79 no PRF 1507304B . "beta amyloid peptide precursor" . . . . . 100.00 574 100.00 100.00 4.07e-18 . . . . 26508 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 . . . . 26508 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 . . . . 26508 1 82 no REF NP_001013036 . "amyloid beta A4 protein precursor [Pan troglodytes]" . . . . . 100.00 770 100.00 100.00 1.28e-18 . . . . 26508 1 83 no REF NP_001070264 . "amyloid beta A4 protein precursor [Bos taurus]" . . . . . 100.00 695 100.00 100.00 1.30e-18 . . . . 26508 1 84 no REF NP_001127014 . "amyloid beta A4 protein precursor [Pongo abelii]" . . . . . 100.00 695 100.00 100.00 1.65e-18 . . . . 26508 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 . . . . 26508 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 . . . . 26508 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 . . . . 26508 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 . . . . 26508 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 . . . . 26508 1 90 no TPG DAA33655 . "TPA: amyloid beta A4 protein [Bos taurus]" . . . . . 100.00 695 100.00 100.00 1.30e-18 . . . . 26508 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 . 26508 1 2 2 ALA . 26508 1 3 3 GLU . 26508 1 4 4 PHE . 26508 1 5 5 ARG . 26508 1 6 6 HIS . 26508 1 7 7 ASP . 26508 1 8 8 SER . 26508 1 9 9 GLY . 26508 1 10 10 TYR . 26508 1 11 11 GLU . 26508 1 12 12 VAL . 26508 1 13 13 HIS . 26508 1 14 14 HIS . 26508 1 15 15 GLN . 26508 1 16 16 LYS . 26508 1 17 17 LEU . 26508 1 18 18 VAL . 26508 1 19 19 PHE . 26508 1 20 20 PHE . 26508 1 21 21 ALA . 26508 1 22 22 GLU . 26508 1 23 23 ASP . 26508 1 24 24 VAL . 26508 1 25 25 GLY . 26508 1 26 26 SER . 26508 1 27 27 ASN . 26508 1 28 28 LYS . 26508 1 29 29 GLY . 26508 1 30 30 ALA . 26508 1 31 31 ILE . 26508 1 32 32 ILE . 26508 1 33 33 GLY . 26508 1 34 34 LEU . 26508 1 35 35 MET . 26508 1 36 36 VAL . 26508 1 37 37 GLY . 26508 1 38 38 GLY . 26508 1 39 39 VAL . 26508 1 40 40 VAL . 26508 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 26508 1 . ALA 2 2 26508 1 . GLU 3 3 26508 1 . PHE 4 4 26508 1 . ARG 5 5 26508 1 . HIS 6 6 26508 1 . ASP 7 7 26508 1 . SER 8 8 26508 1 . GLY 9 9 26508 1 . TYR 10 10 26508 1 . GLU 11 11 26508 1 . VAL 12 12 26508 1 . HIS 13 13 26508 1 . HIS 14 14 26508 1 . GLN 15 15 26508 1 . LYS 16 16 26508 1 . LEU 17 17 26508 1 . VAL 18 18 26508 1 . PHE 19 19 26508 1 . PHE 20 20 26508 1 . ALA 21 21 26508 1 . GLU 22 22 26508 1 . ASP 23 23 26508 1 . VAL 24 24 26508 1 . GLY 25 25 26508 1 . SER 26 26 26508 1 . ASN 27 27 26508 1 . LYS 28 28 26508 1 . GLY 29 29 26508 1 . ALA 30 30 26508 1 . ILE 31 31 26508 1 . ILE 32 32 26508 1 . GLY 33 33 26508 1 . LEU 34 34 26508 1 . MET 35 35 26508 1 . VAL 36 36 26508 1 . GLY 37 37 26508 1 . GLY 38 38 26508 1 . VAL 39 39 26508 1 . VAL 40 40 26508 1 stop_ save_ save_entity_lacmoid _Entity.Sf_category entity _Entity.Sf_framecode entity_lacmoid _Entity.Entry_ID 26508 _Entity.ID 2 _Entity.BMRB_code lacmoid _Entity.Name (2Z)-7-amino-8-(2,4-dihydroxyphenyl)-2-(2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)-10H-phenoxazin-3-one _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 lacmoid _Entity.Nonpolymer_comp_label $chem_comp_lacmoid _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 428.39 _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 (2Z)-7-amino-8-(2,4-dihydroxyphenyl)-2-(2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)-10H-phenoxazin-3-one BMRB 26508 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID (2Z)-7-amino-8-(2,4-dihydroxyphenyl)-2-(2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)-10H-phenoxazin-3-one BMRB 26508 2 lacmoid 'Three letter code' 26508 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 lacmoid $chem_comp_lacmoid 26508 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 26508 _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 . . . . . . . . . . . . . . . . . . . . . 26508 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 26508 _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) . . . . . . 26508 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_lacmoid _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_lacmoid _Chem_comp.Entry_ID 26508 _Chem_comp.ID lacmoid _Chem_comp.Provenance BMRB _Chem_comp.Name lacmoid _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code lacmoid _Chem_comp.PDB_code lacmoid _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2015-02-13 _Chem_comp.Modified_date 2015-02-13 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code lacmoid _Chem_comp.Number_atoms_all 48 _Chem_comp.Number_atoms_nh 48 _Chem_comp.PubChem_code 24856600 _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C24H16N2O6.C24H15NO7/c25-17-9-23-18(7-15(17)13-3-1-11(27)5-20(13)29)26-19-8-16(22(31)10-24(19)32-23)14-4-2-12(28)6-21(14)30;26-11-1-3-13(19(28)5-11)15-7-17-23(9-21(15)30)32-24-10-22(31)16(8-18(24)25-17)14-4-2-12(27)6-20(14)29/h1-10,26-27,29-30H,25H2;1-10,25-26,28-30H/b2*16-14- _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 'Resorcin blue; Fluorescent Sapphine Blue; Fluorescent Blue' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C24 H16 N2 O6' _Chem_comp.Formula_weight 428.39 _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 . _Chem_comp.Processing_site BMRB _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_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 H1 H1 . . . H . . N 0 . . . 1 no no . . . . . . . . . . . . . 1 . 26508 lacmoid O1 O1 . . . O . . N 0 . . . 1 no no . . . . . . . . . . . . . 2 . 26508 lacmoid C1 C1 . . . C . . N 0 . . . 1 yes no . . . . . . . . . . . . . 3 . 26508 lacmoid C2 C2 . . . C . . N 0 . . . 1 yes no . . . . . . . . . . . . . 4 . 26508 lacmoid H2 H2 . . . H . . N 0 . . . 1 no no . . . . . . . . . . . . . 5 . 26508 lacmoid C3 C3 . . . C . . N 0 . . . 1 yes no . . . . . . . . . . . . . 6 . 26508 lacmoid H3 H3 . . . H . . N 0 . . . 1 no no . . . . . . . . . . . . . 7 . 26508 lacmoid C4 C4 . . . C . . N 0 . . . 1 yes no . . . . . . . . . . . . . 8 . 26508 lacmoid C5 C5 . . . C . . N 0 . . . 1 yes no . . . . . . . . . . . . . 9 . 26508 lacmoid O2 O2 . . . O . . N 0 . . . 1 no no . . . . . . . . . . . . . 10 . 26508 lacmoid H4 H4 . . . H . . N 0 . . . 1 no no . . . . . . . . . . . . . 11 . 26508 lacmoid C6 C6 . . . C . . N 0 . . . 1 yes no . . . . . . . . . . . . . 12 . 26508 lacmoid H5 H5 . . . H . . N 0 . . . 1 no no . . . . . . . . . . . . . 13 . 26508 lacmoid C7 C7 . . . C . . N 0 . . . 1 yes no . . . . . . . . . . . . . 14 . 26508 lacmoid C8 C8 . . . C . . N 0 . . . 1 yes no . . . . . . . . . . . . . 15 . 26508 lacmoid H6 H6 . . . H . . N 0 . . . 1 no no . . . . . . . . . . . . . 16 . 26508 lacmoid C9 C9 . . . C . . N 0 . . . 1 yes no . . . . . . . . . . . . . 17 . 26508 lacmoid C10 C10 . . . C . . N 0 . . . 1 yes no . . . . . . . . . . . . . 18 . 26508 lacmoid C11 C11 . . . C . . N 0 . . . 1 yes no . . . . . . . . . . . . . 19 . 26508 lacmoid H7 H7 . . . H . . N 0 . . . 1 no no . . . . . . . . . . . . . 20 . 26508 lacmoid C12 C12 . . . C . . N 0 . . . 1 yes no . . . . . . . . . . . . . 21 . 26508 lacmoid O3 O3 . . . O . . N 0 . . . 1 yes no . . . . . . . . . . . . . 22 . 26508 lacmoid N1 N1 . . . N . . N 0 . . . 1 no no . . . . . . . . . . . . . 23 . 26508 lacmoid C13 C13 . . . C . . N 0 . . . 1 yes no . . . . . . . . . . . . . 24 . 26508 lacmoid C14 C14 . . . C . . N 0 . . . 1 yes no . . . . . . . . . . . . . 25 . 26508 lacmoid O4 O4 . . . O . . N 0 . . . 1 yes no . . . . . . . . . . . . . 26 . 26508 lacmoid C15 C15 . . . C . . N 0 . . . 1 yes no . . . . . . . . . . . . . 27 . 26508 lacmoid H8 H8 . . . H . . N 0 . . . 1 no no . . . . . . . . . . . . . 28 . 26508 lacmoid C16 C16 . . . C . . N 0 . . . 1 yes no . . . . . . . . . . . . . 29 . 26508 lacmoid C17 C17 . . . C . . N 0 . . . 1 yes no . . . . . . . . . . . . . 30 . 26508 lacmoid N2 N2 . . . N . . N 0 . . . 1 no no . . . . . . . . . . . . . 31 . 26508 lacmoid H9 H9 . . . H . . N 0 . . . 1 no no . . . . . . . . . . . . . 32 . 26508 lacmoid H10 H10 . . . H . . N 0 . . . 1 no no . . . . . . . . . . . . . 33 . 26508 lacmoid C18 C18 . . . C . . N 0 . . . 1 yes no . . . . . . . . . . . . . 34 . 26508 lacmoid H11 H11 . . . H . . N 0 . . . 1 no no . . . . . . . . . . . . . 35 . 26508 lacmoid C19 C19 . . . C . . N 0 . . . 1 yes no . . . . . . . . . . . . . 36 . 26508 lacmoid C20 C20 . . . C . . N 0 . . . 1 yes no . . . . . . . . . . . . . 37 . 26508 lacmoid O5 O5 . . . O . . N 0 . . . 1 no no . . . . . . . . . . . . . 38 . 26508 lacmoid H12 H12 . . . H . . N 0 . . . 1 no no . . . . . . . . . . . . . 39 . 26508 lacmoid C21 C21 . . . C . . N 0 . . . 1 yes no . . . . . . . . . . . . . 40 . 26508 lacmoid H13 H13 . . . H . . N 0 . . . 1 no no . . . . . . . . . . . . . 41 . 26508 lacmoid C22 C22 . . . C . . N 0 . . . 1 yes no . . . . . . . . . . . . . 42 . 26508 lacmoid O6 O6 . . . O . . N 0 . . . 1 no no . . . . . . . . . . . . . 43 . 26508 lacmoid H14 H14 . . . H . . N 0 . . . 1 no no . . . . . . . . . . . . . 44 . 26508 lacmoid C23 C23 . . . C . . N 0 . . . 1 yes no . . . . . . . . . . . . . 45 . 26508 lacmoid H15 H15 . . . H . . N 0 . . . 1 no no . . . . . . . . . . . . . 46 . 26508 lacmoid C24 C24 . . . C . . N 0 . . . 1 yes no . . . . . . . . . . . . . 47 . 26508 lacmoid H16 H16 . . . H . . N 0 . . . 1 no no . . . . . . . . . . . . . 48 . 26508 lacmoid 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 H1 O1 no N 1 . 26508 lacmoid 2 . SING O1 C1 no N 2 . 26508 lacmoid 3 . DOUB C1 C2 yes N 3 . 26508 lacmoid 4 . SING C2 H2 no N 4 . 26508 lacmoid 5 . SING C2 C3 yes N 5 . 26508 lacmoid 6 . SING C3 H3 no N 6 . 26508 lacmoid 7 . DOUB C3 C4 yes N 7 . 26508 lacmoid 8 . SING C4 C7 no N 8 . 26508 lacmoid 9 . SING C4 C5 yes N 9 . 26508 lacmoid 10 . SING C5 O2 no N 10 . 26508 lacmoid 11 . SING O2 H4 no N 11 . 26508 lacmoid 12 . DOUB C5 C6 yes N 12 . 26508 lacmoid 13 . SING C6 H5 no N 13 . 26508 lacmoid 14 . SING C6 C1 yes N 14 . 26508 lacmoid 15 . DOUB C7 C8 yes N 15 . 26508 lacmoid 16 . SING C7 C12 yes N 16 . 26508 lacmoid 17 . SING C8 C9 yes N 17 . 26508 lacmoid 18 . SING C9 C10 yes N 18 . 26508 lacmoid 19 . DOUB C10 C11 yes N 19 . 26508 lacmoid 20 . SING C11 C12 yes N 20 . 26508 lacmoid 21 . SING C8 H6 no N 21 . 26508 lacmoid 22 . DOUB C9 N1 no N 22 . 26508 lacmoid 23 . SING C10 O4 yes N 23 . 26508 lacmoid 24 . SING C11 H7 no N 24 . 26508 lacmoid 25 . DOUB C12 O3 yes N 25 . 26508 lacmoid 26 . SING N1 C13 yes N 26 . 26508 lacmoid 27 . SING C13 C14 yes N 27 . 26508 lacmoid 28 . SING C14 O4 yes N 28 . 26508 lacmoid 29 . DOUB C13 C15 yes N 29 . 26508 lacmoid 30 . SING C15 C16 yes N 30 . 26508 lacmoid 31 . DOUB C16 C17 yes N 31 . 26508 lacmoid 32 . SING C17 C18 yes N 32 . 26508 lacmoid 33 . DOUB C18 C14 yes N 33 . 26508 lacmoid 34 . SING C15 H8 no N 34 . 26508 lacmoid 35 . SING C7 N2 no N 35 . 26508 lacmoid 36 . SING N2 H9 no N 36 . 26508 lacmoid 37 . SING N2 H10 no N 37 . 26508 lacmoid 38 . SING C18 H11 no N 38 . 26508 lacmoid 39 . SING C16 C19 no N 39 . 26508 lacmoid 40 . SING C19 C20 yes N 40 . 26508 lacmoid 41 . DOUB C20 C21 yes N 41 . 26508 lacmoid 42 . SING C21 C22 yes N 42 . 26508 lacmoid 43 . DOUB C22 C23 yes N 43 . 26508 lacmoid 44 . SING C23 C24 yes N 44 . 26508 lacmoid 45 . DOUB C24 C19 yes N 45 . 26508 lacmoid 46 . SING C20 O5 no N 46 . 26508 lacmoid 47 . SING O5 H12 no N 47 . 26508 lacmoid 48 . SING C21 H13 no N 48 . 26508 lacmoid 49 . SING C22 O6 no N 49 . 26508 lacmoid 50 . SING O5 H14 no N 50 . 26508 lacmoid 51 . SING C23 H15 no N 51 . 26508 lacmoid 52 . SING C24 H16 no N 52 . 26508 lacmoid stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26508 _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 . . . . 26508 1 2 NaOH 'natural abundance' . . . . . . 10 . . mM . . . . 26508 1 3 'sodium-phosphate buffer' 'natural abundance' . . . . . . 10 . . mM . . . . 26508 1 4 lacmoid 'natural abundance' . . 2 $entity_lacmoid . . 100 . . uM . . . . 26508 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 26508 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 26508 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 26508 _Sample.ID 2 _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 . . . . 26508 2 2 NaOH 'natural abundance' . . . . . . 10 . . mM . . . . 26508 2 3 'sodium-phosphate buffer' 'natural abundance' . . . . . . 10 . . mM . . . . 26508 2 4 lacmoid 'natural abundance' . . 2 $entity_lacmoid . . 50 . . uM . . . . 26508 2 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 26508 2 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 26508 2 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 26508 _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 26508 1 pH 7.4 . pH 26508 1 pressure 1 . atm 26508 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 26508 _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' . . 26508 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 26508 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 26508 _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 . . 26508 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 26508 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 26508 _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 26508 _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 . . . 26508 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 26508 _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 . . . . . . . . . . . . . . . . 26508 1 2 '1H-15N HSQC 2' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26508 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 26508 _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' . . . 26508 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 6.44 . . . . . . . . 26508 1 2 . 1 1 5 5 ARG N N 15 10.03 . . . . . . . . 26508 1 3 . 1 1 7 7 ASP N N 15 7.98 . . . . . . . . 26508 1 4 . 1 1 8 8 SER N N 15 13.27 . . . . . . . . 26508 1 5 . 1 1 10 10 TYR N N 15 9.95 . . . . . . . . 26508 1 6 . 1 1 11 11 GLU N N 15 11.99 . . . . . . . . 26508 1 7 . 1 1 12 12 VAL N N 15 12.72 . . . . . . . . 26508 1 8 . 1 1 15 15 GLN N N 15 8.20 . . . . . . . . 26508 1 9 . 1 1 17 17 LEU N N 15 13.62 . . . . . . . . 26508 1 10 . 1 1 18 18 VAL N N 15 10.15 . . . . . . . . 26508 1 11 . 1 1 19 19 PHE N N 15 11.07 . . . . . . . . 26508 1 12 . 1 1 20 20 PHE N N 15 10.31 . . . . . . . . 26508 1 13 . 1 1 21 21 ALA N N 15 8.97 . . . . . . . . 26508 1 14 . 1 1 22 22 GLU N N 15 8.34 . . . . . . . . 26508 1 15 . 1 1 24 24 VAL N N 15 7.51 . . . . . . . . 26508 1 16 . 1 1 25 25 GLY N N 15 8.72 . . . . . . . . 26508 1 17 . 1 1 31 31 ILE N N 15 7.29 . . . . . . . . 26508 1 18 . 1 1 32 32 ILE N N 15 7.50 . . . . . . . . 26508 1 19 . 1 1 33 33 GLY N N 15 8.99 . . . . . . . . 26508 1 20 . 1 1 34 34 LEU N N 15 5.96 . . . . . . . . 26508 1 21 . 1 1 35 35 MET N N 15 6.51 . . . . . . . . 26508 1 22 . 1 1 36 36 VAL N N 15 7.18 . . . . . . . . 26508 1 stop_ save_ save_heteronuclear_T2_list_2 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronuclear_T2_list_2 _Heteronucl_T2_list.Entry_ID 26508 _Heteronucl_T2_list.ID 2 _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 2 '1H-15N HSQC 2' . . . 26508 2 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 5.54 . . . . . . . . 26508 2 2 . 1 1 5 5 ARG N N 15 8.69 . . . . . . . . 26508 2 3 . 1 1 7 7 ASP N N 15 6.96 . . . . . . . . 26508 2 4 . 1 1 8 8 SER N N 15 12.17 . . . . . . . . 26508 2 5 . 1 1 10 10 TYR N N 15 8.10 . . . . . . . . 26508 2 6 . 1 1 11 11 GLU N N 15 9.16 . . . . . . . . 26508 2 7 . 1 1 12 12 VAL N N 15 8.64 . . . . . . . . 26508 2 8 . 1 1 15 15 GLN N N 15 7.84 . . . . . . . . 26508 2 9 . 1 1 17 17 LEU N N 15 10.07 . . . . . . . . 26508 2 10 . 1 1 18 18 VAL N N 15 8.30 . . . . . . . . 26508 2 11 . 1 1 19 19 PHE N N 15 8.95 . . . . . . . . 26508 2 12 . 1 1 20 20 PHE N N 15 9.65 . . . . . . . . 26508 2 13 . 1 1 21 21 ALA N N 15 8.47 . . . . . . . . 26508 2 14 . 1 1 22 22 GLU N N 15 7.06 . . . . . . . . 26508 2 15 . 1 1 24 24 VAL N N 15 6.50 . . . . . . . . 26508 2 16 . 1 1 25 25 GLY N N 15 8.71 . . . . . . . . 26508 2 17 . 1 1 31 31 ILE N N 15 6.14 . . . . . . . . 26508 2 18 . 1 1 32 32 ILE N N 15 6.98 . . . . . . . . 26508 2 19 . 1 1 33 33 GLY N N 15 7.92 . . . . . . . . 26508 2 20 . 1 1 34 34 LEU N N 15 5.71 . . . . . . . . 26508 2 21 . 1 1 35 35 MET N N 15 6.26 . . . . . . . . 26508 2 22 . 1 1 36 36 VAL N N 15 5.96 . . . . . . . . 26508 2 stop_ save_