data_20025 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 20025 _Entry.Title ; NMR solution structure of mu-conotoxin SIIIA ; _Entry.Type 'small molecule structure' _Entry.Version_type original _Entry.Submission_date 2008-06-20 _Entry.Accession_date 2008-06-20 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.111 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ; The entries 20024 and 20025 is accepted as exceptions without chemical shift files. One of the structures was assigned by hand and a chemical shift list was never generated and the other list got lost in a computer crash. ; _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 Richard Lewis . J. . 20025 2 Christina Schroeder . I. . 20025 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 20025 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID conotoxin . 20025 'cysteine knot' . 20025 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID conformer_family_coord_set 1 20025 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'conformer coordinate sets' 1 20025 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 3 . . 2010-06-22 2008-06-20 update BMRB 'complete natural source information' 20025 2 . . 2010-06-03 2008-06-20 update BMRB 'edit entity/assembly name' 20025 1 . . 2008-07-30 2008-06-20 original author 'original release' 20025 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1q2j . 20025 PDB 1r9i . 20025 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 20025 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18522941 _Citation.Full_citation . _Citation.Title 'Neuronally Selective {micro}-Conotoxins from Conus striatus Utilize an {alpha}-Helical Motif to Target Mammalian Sodium Channels' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 283 _Citation.Journal_issue 31 _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 21621 _Citation.Page_last 21628 _Citation.Year 2008 _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 Christina Schroeder . I. . 20025 1 2 Jenny Ekberg . . . 20025 1 3 Katherine Nielsen . J. . 20025 1 4 Denise Adams . . . 20025 1 5 Marion Loughnan . L. . 20025 1 6 Linda Thomas . . . 20025 1 7 David Adams . J. . 20025 1 8 Paul Alewood . F. . 20025 1 9 Richard Lewis . J. . 20025 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 20025 _Assembly.ID 1 _Assembly.Name SIIIA _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 SIIIA 1 $entity A . yes native no no . . . 20025 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 20025 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name SIIIA _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XNCCNGGCSSKWCRDHARCC ; _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 yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 20 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2348.551 _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 20023 . SIIIA . . . . . 95.00 21 100.00 100.00 4.22e-03 . . . . 20025 1 2 no GB AAO48588 . "mu conotoxin SIIIA precursor [Conus striatus]" . . . . . 95.00 73 100.00 100.00 2.74e-04 . . . . 20025 1 3 no GB AEX60326 . "M superfamily MMSK group conopeptide S3-RDHAR03 [Conus striatus]" . . . . . 95.00 72 100.00 100.00 2.83e-04 . . . . 20025 1 4 no GB AEX60330 . "M superfamily MMSK group conopeptide S3-RDHAR02 [Conus striatus]" . . . . . 95.00 73 100.00 100.00 2.43e-04 . . . . 20025 1 5 no GB AEX60428 . "M superfamily MMSK group conopeptide S3-RDHAR04 [Conus striatus]" . . . . . 95.00 73 100.00 100.00 2.77e-04 . . . . 20025 1 6 no SP Q86DU6 . "RecName: Full=Mu-conotoxin SIIIA; Flags: Precursor [Conus striatus]" . . . . . 95.00 73 100.00 100.00 2.74e-04 . . . . 20025 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'sodium channel inhibitor' 20025 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 . GLP . 20025 1 2 . ASN . 20025 1 3 . CYS . 20025 1 4 . CYS . 20025 1 5 . ASN . 20025 1 6 . GLY . 20025 1 7 . GLY . 20025 1 8 . CYS . 20025 1 9 . SER . 20025 1 10 . SER . 20025 1 11 . LYS . 20025 1 12 . TRP . 20025 1 13 . CYS . 20025 1 14 . ARG . 20025 1 15 . ASP . 20025 1 16 . HIS . 20025 1 17 . ALA . 20025 1 18 . ARG . 20025 1 19 . CYS . 20025 1 20 . CYS . 20025 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 . GLP 1 1 20025 1 . ASN 2 2 20025 1 . CYS 3 3 20025 1 . CYS 4 4 20025 1 . ASN 5 5 20025 1 . GLY 6 6 20025 1 . GLY 7 7 20025 1 . CYS 8 8 20025 1 . SER 9 9 20025 1 . SER 10 10 20025 1 . LYS 11 11 20025 1 . TRP 12 12 20025 1 . CYS 13 13 20025 1 . ARG 14 14 20025 1 . ASP 15 15 20025 1 . HIS 16 16 20025 1 . ALA 17 17 20025 1 . ARG 18 18 20025 1 . CYS 19 19 20025 1 . CYS 20 20 20025 1 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 20025 _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 $entity . 6493 organism . 'Conus striatus' 'Striated cone' . . Eukaryota Metazoa Conus striatus . . . . . . . . . . . . . . . . . . . . . 20025 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 20025 _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 $entity . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20025 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_GLP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GLP _Chem_comp.Entry_ID 20025 _Chem_comp.ID GLP _Chem_comp.Provenance . _Chem_comp.Name 'GLUCOSAMINE 6-PHOSPHATE' _Chem_comp.Type SACCHARIDE _Chem_comp.BMRB_code . _Chem_comp.PDB_code GLP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code GLP _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H14 N O8 P' _Chem_comp.Formula_weight 259.151 _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 . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1MOQ _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Sep 9 14:32:30 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C(C1C(C(C(C(O1)O)N)O)O)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 20025 GLP C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)N)O)O)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 20025 GLP InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6+/m1/s1 InChI InChI 1.03 20025 GLP N[C@H]1[C@@H](O)O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]1O SMILES_CANONICAL CACTVS 3.341 20025 GLP N[CH]1[CH](O)O[CH](CO[P](O)(O)=O)[CH](O)[CH]1O SMILES CACTVS 3.341 20025 GLP O=P(O)(O)OCC1OC(O)C(N)C(O)C1O SMILES ACDLabs 10.04 20025 GLP XHMJOUIAFHJHBW-UKFBFLRUSA-N InChIKey InChI 1.03 20025 GLP stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 2-amino-2-deoxy-6-O-phosphono-alpha-D-glucopyranose 'SYSTEMATIC NAME' ACDLabs 10.04 20025 GLP '[(2R,3S,4R,5R,6S)-5-amino-3,4,6-trihydroxy-oxan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 20025 GLP stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 . C1 . . C . . S 0 . . . . no no . . . . 28.601 . 16.111 . -4.414 . 1.596 0.171 2.086 1 . 20025 GLP C2 . C2 . . C . . R 0 . . . . no no . . . . 28.891 . 15.432 . -3.091 . 0.588 0.557 3.171 2 . 20025 GLP C3 . C3 . . C . . R 0 . . . . no no . . . . 28.469 . 16.331 . -1.941 . -0.743 -0.147 2.892 3 . 20025 GLP C4 . C4 . . C . . S 0 . . . . no no . . . . 29.146 . 17.683 . -2.019 . -1.174 0.169 1.455 4 . 20025 GLP C5 . C5 . . C . . R 0 . . . . no no . . . . 28.852 . 18.308 . -3.399 . -0.033 -0.187 0.500 5 . 20025 GLP C6 . C6 . . C . . N 0 . . . . no no . . . . 29.779 . 19.521 . -3.592 . -0.468 0.097 -0.938 6 . 20025 GLP O1 . O1 . . O . . N 0 . . . . no yes . . . . 27.210 . 16.267 . -4.555 . 1.768 -1.247 2.081 7 . 20025 GLP N2 . N2 . . N . . N 0 . . . . no no . . . . 28.212 . 14.167 . -3.035 . 1.097 0.143 4.485 8 . 20025 GLP O3 . O3 . . O . . N 0 . . . . no no . . . . 28.873 . 15.709 . -0.704 . -1.740 0.317 3.805 9 . 20025 GLP O4 . O4 . . O . . N 0 . . . . no no . . . . 28.690 . 18.599 . -1.045 . -2.334 -0.595 1.121 10 . 20025 GLP O5 . O5 . . O . . N 0 . . . . no no . . . . 29.146 . 17.392 . -4.435 . 1.118 0.594 0.810 11 . 20025 GLP O6 . O6 . . O . . N 0 . . . . no no . . . . 31.138 . 19.041 . -3.744 . 0.593 -0.242 -1.833 12 . 20025 GLP P . P . . P . . N 0 . . . . no no . . . . 32.401 . 19.889 . -3.182 . 0.069 0.080 -3.320 13 . 20025 GLP O1P . O1P . . O . . N 0 . . . . no no . . . . 32.431 . 21.182 . -3.906 . -0.265 1.518 -3.424 14 . 20025 GLP O2P . O2P . . O . . N 0 . . . . no no . . . . 33.552 . 19.003 . -3.386 . 1.221 -0.280 -4.385 15 . 20025 GLP O3P . O3P . . O . . N 0 . . . . no no . . . . 32.152 . 20.228 . -1.726 . -1.242 -0.800 -3.630 16 . 20025 GLP H1 . H1 . . H . . N 0 . . . . no no . . . . 29.036 . 15.485 . -5.227 . 2.552 0.651 2.293 17 . 20025 GLP H2 . H2 . . H . . N 0 . . . . no no . . . . 29.986 . 15.246 . -3.000 . 0.438 1.637 3.162 18 . 20025 GLP H3 . H3 . . H . . N 0 . . . . no no . . . . 27.364 . 16.473 . -1.995 . -0.616 -1.224 3.006 19 . 20025 GLP H4 . H4 . . H . . N 0 . . . . no no . . . . 30.232 . 17.501 . -1.845 . -1.402 1.232 1.370 20 . 20025 GLP H5 . H5 . . H . . N 0 . . . . no no . . . . 27.774 . 18.592 . -3.437 . 0.207 -1.245 0.603 21 . 20025 GLP H61 . H61 . . H . . N 0 . . . . no no . . . . 29.458 . 20.174 . -4.436 . -1.348 -0.499 -1.176 22 . 20025 GLP H62 . H62 . . H . . N 0 . . . . no no . . . . 29.679 . 20.270 . -2.772 . -0.707 1.155 -1.043 23 . 20025 GLP HO1 . HO1 . . H . . N 0 . . . . no no . . . . 27.028 . 16.692 . -5.384 . 2.409 -1.448 1.386 24 . 20025 GLP HN21 . HN21 . . H . . N 0 . . . . no no . . . . 28.407 . 13.709 . -2.144 . 1.972 0.627 4.623 25 . 20025 GLP HN22 . HN22 . . H . . N 0 . . . . no no . . . . 28.443 . 13.571 . -3.830 . 0.454 0.505 5.173 26 . 20025 GLP HO3 . HO3 . . H . . N 0 . . . . no no . . . . 28.609 . 16.271 . 0.015 . -1.428 0.097 4.694 27 . 20025 GLP HO4 . HO4 . . H . . N 0 . . . . no no . . . . 29.114 . 19.447 . -1.093 . -3.027 -0.340 1.746 28 . 20025 GLP HOP2 . HOP2 . . H . . N 0 . . . . no no . . . . 34.291 . 19.499 . -3.056 . 0.868 -0.072 -5.261 29 . 20025 GLP HOP3 . HOP3 . . H . . N 0 . . . . no no . . . . 32.891 . 20.724 . -1.396 . -0.981 -1.727 -3.552 30 . 20025 GLP 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 C1 C2 no N 1 . 20025 GLP 2 . SING C1 O1 no N 2 . 20025 GLP 3 . SING C1 O5 no N 3 . 20025 GLP 4 . SING C1 H1 no N 4 . 20025 GLP 5 . SING C2 C3 no N 5 . 20025 GLP 6 . SING C2 N2 no N 6 . 20025 GLP 7 . SING C2 H2 no N 7 . 20025 GLP 8 . SING C3 C4 no N 8 . 20025 GLP 9 . SING C3 O3 no N 9 . 20025 GLP 10 . SING C3 H3 no N 10 . 20025 GLP 11 . SING C4 C5 no N 11 . 20025 GLP 12 . SING C4 O4 no N 12 . 20025 GLP 13 . SING C4 H4 no N 13 . 20025 GLP 14 . SING C5 C6 no N 14 . 20025 GLP 15 . SING C5 O5 no N 15 . 20025 GLP 16 . SING C5 H5 no N 16 . 20025 GLP 17 . SING C6 O6 no N 17 . 20025 GLP 18 . SING C6 H61 no N 18 . 20025 GLP 19 . SING C6 H62 no N 19 . 20025 GLP 20 . SING O1 HO1 no N 20 . 20025 GLP 21 . SING N2 HN21 no N 21 . 20025 GLP 22 . SING N2 HN22 no N 22 . 20025 GLP 23 . SING O3 HO3 no N 23 . 20025 GLP 24 . SING O4 HO4 no N 24 . 20025 GLP 25 . SING O6 P no N 25 . 20025 GLP 26 . DOUB P O1P no N 26 . 20025 GLP 27 . SING P O2P no N 27 . 20025 GLP 28 . SING P O3P no N 28 . 20025 GLP 29 . SING O2P HOP2 no N 29 . 20025 GLP 30 . SING O3P HOP3 no N 30 . 20025 GLP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 20025 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 SIIIA 'natural abundance' . . 1 $entity . . 2 . . mM . . . . 20025 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 20025 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 SIIIA 'natural abundance' . . 1 $entity . . 2 . . mM . . . . 20025 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 20025 _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 pH 3 . pH 20025 1 temperature 286.5 11.5 K 20025 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 20025 _Sample_condition_list.ID 2 _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 pH 3 . pH 20025 2 temperature 276.5 16.5 K 20025 2 stop_ save_ ############################ # Computer software used # ############################ save_UXNMR _Software.Sf_category software _Software.Sf_framecode UXNMR _Software.Entry_ID 20025 _Software.ID 1 _Software.Name UXNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 20025 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 20025 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 20025 _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 . . 20025 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 20025 2 'peak picking' 20025 2 stop_ save_ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 20025 _Software.ID 3 _Software.Name DYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Braun and Wuthrich' . . 20025 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 20025 3 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 20025 _Software.ID 4 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 20025 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 20025 4 stop_ 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 20025 _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 AMX . 500 . . . 20025 1 2 spectrometer_2 Bruker DMX . 750 . . . 20025 1 3 spectrometer_3 Bruker Avance . 600 . . . 20025 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 20025 _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 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 20025 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 20025 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 20025 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . . . . . . . . . . . . . . . . . . . 20025 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . . . . . . . . . . . . . . . . . . . 20025 1 6 '2D 1H-1H COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . . . . . . . . . . . . . . . . . . . 20025 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 20025 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . . . . . 20025 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 20025 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 20025 1 stop_ save_ ############################## # Structure determinations # ############################## ########################## # Conformer statistics # ########################## save_conformer_statistics _Conformer_stat_list.Sf_category conformer_statistics _Conformer_stat_list.Sf_framecode conformer_statistics _Conformer_stat_list.Entry_ID 20025 _Conformer_stat_list.ID 1 _Conformer_stat_list.Text_data_format . _Conformer_stat_list.Text_data . _Conformer_stat_list.Original_conformer_stats_file_ID . _Conformer_stat_list.Conf_family_coord_set_ID 1 _Conformer_stat_list.Conf_family_coord_set_label $ensemble_coordinates _Conformer_stat_list.Representative_conformer_ID . _Conformer_stat_list.Representative_conformer_label . _Conformer_stat_list.Conformer_calculated_total_num 50 _Conformer_stat_list.Conformer_submitted_total_num 17 _Conformer_stat_list.Conformer_selection_criteria 'structures with the lowest energy' _Conformer_stat_list.Representative_conformer 3 _Conformer_stat_list.Rep_conformer_selection_criteria 'closest to the average' _Conformer_stat_list.Statistical_struct_param_details . _Conformer_stat_list.Details . save_ ##################################### # Conformer family coordinate set # ##################################### save_ensemble_coordinates _Conformer_family_coord_set.Sf_category conformer_family_coord_set _Conformer_family_coord_set.Sf_framecode ensemble_coordinates _Conformer_family_coord_set.Entry_ID 20025 _Conformer_family_coord_set.ID 1 _Conformer_family_coord_set.File_name . _Conformer_family_coord_set.Constraints_PDB_file_ID . _Conformer_family_coord_set.PDB_accession_code . _Conformer_family_coord_set.Sample_condition_list_ID . _Conformer_family_coord_set.Sample_condition_list_label . _Conformer_family_coord_set.Atom_site_uncertainty_desc . _Conformer_family_coord_set.Atom_site_ordered_flag_desc . _Conformer_family_coord_set.Details . loop_ _Conformer_family_refinement.Refine_method _Conformer_family_refinement.Refine_details _Conformer_family_refinement.Software_ID _Conformer_family_refinement.Software_label _Conformer_family_refinement.Entry_ID _Conformer_family_refinement.Conformer_family_coord_set_ID 'simulated annealing' . . . 20025 1 stop_ save_