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_