data_25759 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25759 _Entry.Title ; Solution structure for quercetin complexed with c-myc G-quadruplex DNA ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-08-18 _Entry.Accession_date 2015-09-03 _Entry.Last_release_date 2016-09-12 _Entry.Original_release_date 2016-09-12 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1.1.61 _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.ORCID _Entry_author.Entry_ID 1 Amit Kumar . . . . 25759 2 Arpita Tawani . . . . 25759 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' . 25759 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID G-quadruplex . 25759 c-myc . 25759 flavonoids . 25759 quercetin . 25759 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25759 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 57 25759 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 . . 2016-09-12 . original BMRB . 25759 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2N6C 'BMRB Entry Tracking System' 25759 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25759 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Solution structure for quercetin complexed with c-myc G-quadruplex DNA ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Amit Kumar . . . . 25759 1 2 Arpita Tawani . . . . 25759 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25759 _Assembly.ID 1 _Assembly.Name 'Quercetin complexed with c-myc G-quadruplex DNA' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 "DNA (5'-D(*TP*GP*AP*GP*GP*GP*TP*GP*GP*TP*GP*AP*GP*GP*GP*TP*GP*GP*GP*GP*AP*AP*GP*GP*(DN)P*(DN))-3')" 1 $DNA_(5'-D(*TP*GP*AP*GP*GP*GP*TP*GP*GP*TP*GP*AP*GP*GP*GP*TP*GP*GP*GP*GP*AP*AP*GP*GP*(DN)P*(DN))-3') A . yes native no no . . . 25759 1 2 entity_QUE 2 $entity_QUE B . no native no no . . . 25759 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DNA_(5'-D(*TP*GP*AP*GP*GP*GP*TP*GP*GP*TP*GP*AP*GP*GP*GP*TP*GP*GP*GP*GP*AP*AP*GP*GP*(DN)P*(DN))-3') _Entity.Sf_category entity _Entity.Sf_framecode DNA_(5'-D(*TP*GP*AP*GP*GP*GP*TP*GP*GP*TP*GP*AP*GP*GP*GP*TP*GP*GP*GP*GP*AP*AP*GP*GP*(DN)P*(DN))-3') _Entity.Entry_ID 25759 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DNA_(5'-D(*TP*GP*AP*GP*GP*GP*TP*GP*GP*TP*GP*AP*GP*GP*GP*TP*GP*GP*GP*GP*AP*AP*GP*GP*(DN)P*(DN))-3') _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; TGAGGGTGGTGAGGGTGGGG AAGGXX ; _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 26 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7862.206 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 DT . 25759 1 2 2 DG . 25759 1 3 3 DA . 25759 1 4 4 DG . 25759 1 5 5 DG . 25759 1 6 6 DG . 25759 1 7 7 DT . 25759 1 8 8 DG . 25759 1 9 9 DG . 25759 1 10 10 DT . 25759 1 11 11 DG . 25759 1 12 12 DA . 25759 1 13 13 DG . 25759 1 14 14 DG . 25759 1 15 15 DG . 25759 1 16 16 DT . 25759 1 17 17 DG . 25759 1 18 18 DG . 25759 1 19 19 DG . 25759 1 20 20 DG . 25759 1 21 21 DA . 25759 1 22 22 DA . 25759 1 23 23 DG . 25759 1 24 24 DG . 25759 1 25 25 DN . 25759 1 26 26 DN . 25759 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 . DT 1 1 25759 1 . DG 2 2 25759 1 . DA 3 3 25759 1 . DG 4 4 25759 1 . DG 5 5 25759 1 . DG 6 6 25759 1 . DT 7 7 25759 1 . DG 8 8 25759 1 . DG 9 9 25759 1 . DT 10 10 25759 1 . DG 11 11 25759 1 . DA 12 12 25759 1 . DG 13 13 25759 1 . DG 14 14 25759 1 . DG 15 15 25759 1 . DT 16 16 25759 1 . DG 17 17 25759 1 . DG 18 18 25759 1 . DG 19 19 25759 1 . DG 20 20 25759 1 . DA 21 21 25759 1 . DA 22 22 25759 1 . DG 23 23 25759 1 . DG 24 24 25759 1 . DN 25 25 25759 1 . DN 26 26 25759 1 stop_ save_ save_entity_QUE _Entity.Sf_category entity _Entity.Sf_framecode entity_QUE _Entity.Entry_ID 25759 _Entity.ID 2 _Entity.BMRB_code QUE _Entity.Name entity_QUE _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 QUE _Entity.Nonpolymer_comp_label $chem_comp_QUE _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 302.236 _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 3,5,7,3',4'-PENTAHYDROXYFLAVONE BMRB 25759 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 3,5,7,3',4'-PENTAHYDROXYFLAVONE BMRB 25759 2 QUE 'Three letter code' 25759 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 QUE $chem_comp_QUE 25759 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 25759 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $DNA_(5'-D(*TP*GP*AP*GP*GP*GP*TP*GP*GP*TP*GP*AP*GP*GP*GP*TP*GP*GP*GP*GP*AP*AP*GP*GP*(DN)P*(DN))-3') . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . 25759 1 2 2 $entity_QUE . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . 25759 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 25759 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $DNA_(5'-D(*TP*GP*AP*GP*GP*GP*TP*GP*GP*TP*GP*AP*GP*GP*GP*TP*GP*GP*GP*GP*AP*AP*GP*GP*(DN)P*(DN))-3') . 'chemical synthesis' . . . . . . . . . . . . . . . . 25759 1 2 2 $entity_QUE . 'chemical synthesis' . . . . . . . . . . . . . . . . 25759 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DN _Chem_comp.Entry_ID 25759 _Chem_comp.ID DN _Chem_comp.Provenance PDB _Chem_comp.Name "UNKNOWN 2'-DEOXYNUCLEOTIDE" _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code DN _Chem_comp.PDB_code DN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces ROB _Chem_comp.One_letter_code N _Chem_comp.Three_letter_code DN _Chem_comp.Number_atoms_all 23 _Chem_comp.Number_atoms_nh 12 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H11O6P/c6-4-1-2-10-5(4)3-11-12(7,8)9/h4-6H,1-3H2,(H2,7,8,9)/t4-,5+/m0/s1 _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 'C5 H11 O6 P' _Chem_comp.Formula_weight 198.111 _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 no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID BVOBPNSQIRMLCA-CRCLSJGQSA-N InChIKey InChI 1.03 25759 DN C1COC(C1O)COP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.7.0 25759 DN C1CO[C@@H]([C@H]1O)COP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 25759 DN InChI=1S/C5H11O6P/c6-4-1-2-10-5(4)3-11-12(7,8)9/h4-6H,1-3H2,(H2,7,8,9)/t4-,5+/m0/s1 InChI InChI 1.03 25759 DN O=P(OCC1OCCC1O)(O)O SMILES ACDLabs 12.01 25759 DN O[C@H]1CCO[C@@H]1CO[P](O)(O)=O SMILES_CANONICAL CACTVS 3.370 25759 DN O[CH]1CCO[CH]1CO[P](O)(O)=O SMILES CACTVS 3.370 25759 DN 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 1,4-anhydro-2-deoxy-5-O-phosphono-D-erythro-pentitol 'SYSTEMATIC NAME' ACDLabs 12.01 25759 DN '[(2R,3S)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 25759 DN 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 OP3 OP3 OP3 O3P . O . . N 0 . . . 1 no yes . . . . 10.761 . 86.955 . 65.197 . 3.370 -0.796 -0.981 1 . 25759 DN P P P P . P . . N 0 . . . 1 no no . . . . 10.142 . 87.086 . 66.531 . 2.413 -0.007 0.046 2 . 25759 DN OP1 OP1 OP1 O1P . O . . N 0 . . . 1 no no . . . . 10.847 . 88.090 . 67.347 . 2.557 -0.588 1.400 3 . 25759 DN OP2 OP2 OP2 O2P . O . . N 0 . . . 1 no no . . . . 8.692 . 87.283 . 66.512 . 2.831 1.547 0.082 4 . 25759 DN O5' O5' O5' O5' . O . . N 0 . . . 1 no no . . . . 10.538 . 85.720 . 67.176 . 0.883 -0.141 -0.436 5 . 25759 DN C5' C5' C5' C5' . C . . N 0 . . . 1 no no . . . . 9.666 . 84.781 . 67.791 . -0.219 0.363 0.322 6 . 25759 DN C4' C4' C4' C4' . C . . R 0 . . . 1 no no . . . . 10.002 . 83.443 . 67.242 . -1.525 0.069 -0.419 7 . 25759 DN O4' O4' O4' O4' . O . . N 0 . . . 1 no no . . . . 11.364 . 83.072 . 67.508 . -1.752 -1.344 -0.462 8 . 25759 DN C3' C3' C3' C3' . C . . S 0 . . . 1 no no . . . . 9.128 . 82.397 . 67.841 . -2.710 0.711 0.334 9 . 25759 DN O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . 8.611 . 81.562 . 66.790 . -3.110 1.931 -0.292 10 . 25759 DN C2' C2' C2' C2' . C . . N 0 . . . 1 no no . . . . 10.023 . 81.630 . 68.762 . -3.815 -0.372 0.192 11 . 25759 DN C1' C1' C1' C1' . C . . N 0 . . . 1 no no . . . . 11.479 . 81.977 . 68.419 . -2.965 -1.667 0.237 12 . 25759 DN HOP3 HOP3 HOP3 HOP3 . H . . N 0 . . . 0 no yes . . . . 11.498 . 87.550 . 65.130 . 4.309 -0.758 -0.752 13 . 25759 DN HOP2 HOP2 HOP2 HOP2 . H . . N 0 . . . 0 no no . . . . 8.468 . 88.039 . 67.041 . 2.761 1.993 -0.773 14 . 25759 DN H5' H5' H5' H5'1 . H . . N 0 . . . 1 no no . . . . 9.806 . 84.790 . 68.882 . -0.239 -0.120 1.299 15 . 25759 DN H5'' H5'' H5'' H5'2 . H . . N 0 . . . 0 no no . . . . 8.619 . 85.032 . 67.567 . -0.108 1.439 0.451 16 . 25759 DN H4' H4' H4' H4' . H . . N 0 . . . 1 no no . . . . 9.849 . 83.511 . 66.155 . -1.471 0.466 -1.433 17 . 25759 DN H3' H3' H3' H3' . H . . N 0 . . . 1 no no . . . . 8.263 . 82.806 . 68.383 . -2.459 0.878 1.381 18 . 25759 DN HO3' HO3' HO3' H3T . H . . N 0 . . . 0 no yes . . . . 8.052 . 80.891 . 67.164 . -3.852 2.372 0.144 19 . 25759 DN H2' H2' H2' H2' . H . . N 0 . . . 1 no no . . . . 9.856 . 80.551 . 68.633 . -4.514 -0.331 1.027 20 . 25759 DN H1' H1' H1' H1' . H . . N 0 . . . 1 no no . . . . 11.997 . 81.123 . 67.957 . -3.488 -2.480 -0.268 21 . 25759 DN H1'2 H1'2 H1'2 H1'2 . H . . N 0 . . . 0 no no . . . . 12.046 . 82.261 . 69.318 . -2.746 -1.940 1.269 22 . 25759 DN H2'2 H2'2 H2'2 HO2 . H . . N 0 . . . 0 no no . . . . 9.809 . 81.905 . 69.806 . -4.337 -0.277 -0.760 23 . 25759 DN 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 OP3 P no N 1 . 25759 DN 2 . SING OP3 HOP3 no N 2 . 25759 DN 3 . DOUB P OP1 no N 3 . 25759 DN 4 . SING P OP2 no N 4 . 25759 DN 5 . SING P O5' no N 5 . 25759 DN 6 . SING OP2 HOP2 no N 6 . 25759 DN 7 . SING O5' C5' no N 7 . 25759 DN 8 . SING C5' C4' no N 8 . 25759 DN 9 . SING C5' H5' no N 9 . 25759 DN 10 . SING C5' H5'' no N 10 . 25759 DN 11 . SING C4' O4' no N 11 . 25759 DN 12 . SING C4' C3' no N 12 . 25759 DN 13 . SING C4' H4' no N 13 . 25759 DN 14 . SING O4' C1' no N 14 . 25759 DN 15 . SING C3' O3' no N 15 . 25759 DN 16 . SING C3' C2' no N 16 . 25759 DN 17 . SING C3' H3' no N 17 . 25759 DN 18 . SING O3' HO3' no N 18 . 25759 DN 19 . SING C2' H2'2 no N 19 . 25759 DN 20 . SING C2' C1' no N 20 . 25759 DN 21 . SING C2' H2' no N 21 . 25759 DN 22 . SING C1' H1' no N 22 . 25759 DN 23 . SING C1' H1'2 no N 23 . 25759 DN stop_ save_ save_chem_comp_QUE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_QUE _Chem_comp.Entry_ID 25759 _Chem_comp.ID QUE _Chem_comp.Provenance PDB _Chem_comp.Name 3,5,7,3',4'-PENTAHYDROXYFLAVONE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code QUE _Chem_comp.PDB_code QUE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code QUE _Chem_comp.Number_atoms_all 32 _Chem_comp.Number_atoms_nh 22 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H _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 QUERCETIN _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C15 H10 O7' _Chem_comp.Formula_weight 302.236 _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 2HCK _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H InChI InChI 1.03 25759 QUE O=C1c3c(OC(=C1O)c2ccc(O)c(O)c2)cc(O)cc3O SMILES ACDLabs 10.04 25759 QUE Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O SMILES CACTVS 3.341 25759 QUE Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O SMILES_CANONICAL CACTVS 3.341 25759 QUE REFJWTPEDVJJIY-UHFFFAOYSA-N InChIKey InChI 1.03 25759 QUE c1cc(c(cc1C2=C(C(=O)c3c(cc(cc3O2)O)O)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 25759 QUE c1cc(c(cc1C2=C(C(=O)c3c(cc(cc3O2)O)O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25759 QUE 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-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one 'SYSTEMATIC NAME' ACDLabs 10.04 25759 QUE 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chromen-4-one 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25759 QUE 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 C1 C1 . C . . N 0 . . . 1 yes no . . . . 38.094 . 44.678 . 162.834 . 0.637 -0.012 4.481 1 . 25759 QUE C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . 38.423 . 43.357 . 163.283 . -0.519 0.119 3.737 2 . 25759 QUE C3 C3 C3 C3 . C . . N 0 . . . 1 yes no . . . . 39.799 . 42.904 . 163.367 . -0.451 0.055 2.339 3 . 25759 QUE C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 40.716 . 43.895 . 162.958 . 0.784 -0.142 1.699 4 . 25759 QUE C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 40.373 . 45.179 . 162.513 . 1.935 -0.267 2.463 5 . 25759 QUE C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . 39.069 . 45.623 . 162.429 . 1.859 -0.208 3.845 6 . 25759 QUE C9 C9 C9 C9 . C . . N 0 . . . 1 yes no . . . . 40.296 . 41.573 . 163.751 . -1.658 0.192 1.509 7 . 25759 QUE C10 C10 C10 C10 . C . . N 0 . . . 1 yes no . . . . 41.720 . 41.271 . 163.764 . -1.496 0.114 0.101 8 . 25759 QUE C11 C11 C11 C11 . C . . N 0 . . . 1 yes no . . . . 42.549 . 42.371 . 163.342 . -0.252 -0.079 -0.419 9 . 25759 QUE C14 C14 C14 C14 . C . . N 0 . . . 1 yes no . . . . 43.956 . 42.312 . 163.329 . -0.100 -0.158 -1.884 10 . 25759 QUE C15 C15 C15 C15 . C . . N 0 . . . 1 yes no . . . . 44.780 . 41.252 . 163.773 . -0.956 -0.969 -2.634 11 . 25759 QUE C16 C16 C16 C16 . C . . N 0 . . . 1 yes no . . . . 46.193 . 41.408 . 163.760 . -0.813 -1.041 -4.003 12 . 25759 QUE C17 C17 C17 C17 . C . . N 0 . . . 1 yes no . . . . 46.797 . 42.623 . 163.305 . 0.180 -0.310 -4.639 13 . 25759 QUE C18 C18 C18 C18 . C . . N 0 . . . 1 yes no . . . . 45.980 . 43.690 . 162.862 . 1.037 0.499 -3.897 14 . 25759 QUE C19 C19 C19 C19 . C . . N 0 . . . 1 yes no . . . . 44.618 . 43.486 . 162.892 . 0.896 0.581 -2.525 15 . 25759 QUE O12 O12 O12 O12 . O . . N 0 . . . 1 yes no . . . . 42.020 . 43.590 . 162.964 . 0.841 -0.202 0.352 16 . 25759 QUE O13 O13 O13 O13 . O . . N 0 . . . 1 no no . . . . 39.532 . 40.643 . 164.033 . -2.757 0.365 2.012 17 . 25759 QUE O23 O23 O23 O23 . O . . N 0 . . . 1 no no . . . . 46.455 . 44.933 . 162.421 . 2.010 1.214 -4.525 18 . 25759 QUE O24 O24 O24 O24 . O . . N 0 . . . 1 no no . . . . 48.198 . 42.756 . 163.301 . 0.318 -0.386 -5.989 19 . 25759 QUE O27 O27 O27 O27 . O . . N 0 . . . 1 no no . . . . 42.185 . 39.985 . 164.156 . -2.574 0.232 -0.720 20 . 25759 QUE O29 O29 O29 O29 . O . . N 0 . . . 1 no no . . . . 38.825 . 46.910 . 161.946 . 2.989 -0.336 4.586 21 . 25759 QUE O30 O30 O30 O30 . O . . N 0 . . . 1 no no . . . . 37.343 . 42.537 . 163.579 . -1.711 0.311 4.355 22 . 25759 QUE H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 37.034 . 44.983 . 162.798 . 0.593 0.035 5.559 23 . 25759 QUE H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 41.172 . 45.877 . 162.212 . 2.890 -0.414 1.980 24 . 25759 QUE H15 H15 H15 H15 . H . . N 0 . . . 1 no no . . . . 44.324 . 40.311 . 164.126 . -1.730 -1.539 -2.141 25 . 25759 QUE H16 H16 H16 H16 . H . . N 0 . . . 1 no no . . . . 46.828 . 40.576 . 164.107 . -1.475 -1.668 -4.582 26 . 25759 QUE H19 H19 H19 H19 . H . . N 0 . . . 1 no no . . . . 44.006 . 44.332 . 162.536 . 1.559 1.210 -1.949 27 . 25759 QUE HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 no no . . . . 45.906 . 45.649 . 162.123 . 1.624 2.071 -4.753 28 . 25759 QUE HO4 HO4 HO4 HO4 . H . . N 0 . . . 1 no no . . . . 48.598 . 43.562 . 162.999 . -0.239 0.308 -6.366 29 . 25759 QUE HO7 HO7 HO7 HO7 . H . . N 0 . . . 1 no no . . . . 43.114 . 39.787 . 164.164 . -3.346 0.362 -0.153 30 . 25759 QUE HO9 HO9 HO9 HO9 . H . . N 0 . . . 1 no no . . . . 39.478 . 47.543 . 161.674 . 3.094 -1.279 4.775 31 . 25759 QUE HO0 HO0 HO0 HO0 . H . . N 0 . . . 1 no no . . . . 37.561 . 41.661 . 163.876 . -1.829 1.266 4.446 32 . 25759 QUE 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 . DOUB C1 C2 yes N 1 . 25759 QUE 2 . SING C1 C6 yes N 2 . 25759 QUE 3 . SING C1 H1 no N 3 . 25759 QUE 4 . SING C2 C3 yes N 4 . 25759 QUE 5 . SING C2 O30 no N 5 . 25759 QUE 6 . DOUB C3 C4 yes N 6 . 25759 QUE 7 . SING C3 C9 yes N 7 . 25759 QUE 8 . SING C4 C5 yes N 8 . 25759 QUE 9 . SING C4 O12 yes N 9 . 25759 QUE 10 . DOUB C5 C6 yes N 10 . 25759 QUE 11 . SING C5 H5 no N 11 . 25759 QUE 12 . SING C6 O29 no N 12 . 25759 QUE 13 . SING C9 C10 yes N 13 . 25759 QUE 14 . DOUB C9 O13 no N 14 . 25759 QUE 15 . DOUB C10 C11 yes N 15 . 25759 QUE 16 . SING C10 O27 no N 16 . 25759 QUE 17 . SING C11 C14 yes N 17 . 25759 QUE 18 . SING C11 O12 yes N 18 . 25759 QUE 19 . DOUB C14 C15 yes N 19 . 25759 QUE 20 . SING C14 C19 yes N 20 . 25759 QUE 21 . SING C15 C16 yes N 21 . 25759 QUE 22 . SING C15 H15 no N 22 . 25759 QUE 23 . DOUB C16 C17 yes N 23 . 25759 QUE 24 . SING C16 H16 no N 24 . 25759 QUE 25 . SING C17 C18 yes N 25 . 25759 QUE 26 . SING C17 O24 no N 26 . 25759 QUE 27 . DOUB C18 C19 yes N 27 . 25759 QUE 28 . SING C18 O23 no N 28 . 25759 QUE 29 . SING C19 H19 no N 29 . 25759 QUE 30 . SING O23 HO3 no N 30 . 25759 QUE 31 . SING O24 HO4 no N 31 . 25759 QUE 32 . SING O27 HO7 no N 32 . 25759 QUE 33 . SING O29 HO9 no N 33 . 25759 QUE 34 . SING O30 HO0 no N 34 . 25759 QUE stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25759 _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 "DNA (5'-D(*TP*GP*AP*GP*GP*GP*TP*GP*GP*TP*GP*AP*GP*GP*GP*TP*GP*GP*GP*GP*AP*AP*GP*GP*(DN)P*(DN))-3')" 'natural abundance' . . 1 $DNA_(5'-D(*TP*GP*AP*GP*GP*GP*TP*GP*GP*TP*GP*AP*GP*GP*GP*TP*GP*GP*GP*GP*AP*AP*GP*GP*(DN)P*(DN))-3') . DNA 2.3 . . mM . . . . 25759 1 2 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 25759 1 3 D2O [U-2H] . . . . . solvent 10 . . % . . . . 25759 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 25759 _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 'ionic strength' 100 . mM 25759 1 pH 7.1 . pH 25759 1 pressure 1 . atm 25759 1 temperature 295 . K 25759 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 25759 _Software.ID 1 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger A. T. et.al.' . . 25759 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25759 1 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 25759 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 400 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 25759 _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 . 400 . . . 25759 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 25759 _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 NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25759 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 25759 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 25759 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 25759 _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 NOESY' 1 $sample_1 isotropic 25759 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 DG H8 H 1 8.057 0.005 . . . . . A 2 DG H8 . 25759 1 2 . 1 1 3 3 DA H1' H 1 6.471 0.000 . . . . . A 3 DA H1' . 25759 1 3 . 1 1 3 3 DA H8 H 1 7.684 0.029 . . . . . A 3 DA H8 . 25759 1 4 . 1 1 4 4 DG H1 H 1 11.758 0.003 . . . . . A 4 DG H1 . 25759 1 5 . 1 1 4 4 DG H8 H 1 8.014 0.042 . . . . . A 4 DG H8 . 25759 1 6 . 1 1 5 5 DG H1 H 1 11.206 0.014 . . . . . A 5 DG H1 . 25759 1 7 . 1 1 5 5 DG H1' H 1 5.861 0.000 . . . . . A 5 DG H1' . 25759 1 8 . 1 1 5 5 DG H8 H 1 7.957 0.013 . . . . . A 5 DG H8 . 25759 1 9 . 1 1 6 6 DG H1 H 1 10.920 0.019 . . . . . A 6 DG H1 . 25759 1 10 . 1 1 6 6 DG H1' H 1 5.761 0.378 . . . . . A 6 DG H1' . 25759 1 11 . 1 1 6 6 DG H8 H 1 7.894 0.006 . . . . . A 6 DG H8 . 25759 1 12 . 1 1 7 7 DT H1' H 1 5.508 0.000 . . . . . A 7 DT H1' . 25759 1 13 . 1 1 7 7 DT H6 H 1 7.915 0.005 . . . . . A 7 DT H6 . 25759 1 14 . 1 1 8 8 DG H1 H 1 11.510 0.005 . . . . . A 8 DG H1 . 25759 1 15 . 1 1 8 8 DG H1' H 1 6.328 0.000 . . . . . A 8 DG H1' . 25759 1 16 . 1 1 8 8 DG H8 H 1 7.718 0.029 . . . . . A 8 DG H8 . 25759 1 17 . 1 1 9 9 DG H1 H 1 11.529 0.032 . . . . . A 9 DG H1 . 25759 1 18 . 1 1 9 9 DG H1' H 1 5.891 0.000 . . . . . A 9 DG H1' . 25759 1 19 . 1 1 9 9 DG H8 H 1 7.212 0.015 . . . . . A 9 DG H8 . 25759 1 20 . 1 1 10 10 DT H6 H 1 7.392 0.036 . . . . . A 10 DT H6 . 25759 1 21 . 1 1 10 10 DT H71 H 1 1.837 0.000 . . . . . A 10 DT H71 . 25759 1 22 . 1 1 10 10 DT H72 H 1 1.837 0.000 . . . . . A 10 DT H72 . 25759 1 23 . 1 1 10 10 DT H73 H 1 1.837 0.000 . . . . . A 10 DT H73 . 25759 1 24 . 1 1 11 11 DG H1' H 1 5.463 0.000 . . . . . A 11 DG H1' . 25759 1 25 . 1 1 11 11 DG H8 H 1 7.502 0.006 . . . . . A 11 DG H8 . 25759 1 26 . 1 1 12 12 DA H1' H 1 6.150 0.000 . . . . . A 12 DA H1' . 25759 1 27 . 1 1 12 12 DA H8 H 1 7.555 0.161 . . . . . A 12 DA H8 . 25759 1 28 . 1 1 13 13 DG H1 H 1 11.675 0.032 . . . . . A 13 DG H1 . 25759 1 29 . 1 1 13 13 DG H1' H 1 6.549 0.008 . . . . . A 13 DG H1' . 25759 1 30 . 1 1 13 13 DG H8 H 1 7.930 0.020 . . . . . A 13 DG H8 . 25759 1 31 . 1 1 14 14 DG H1 H 1 11.212 0.013 . . . . . A 14 DG H1 . 25759 1 32 . 1 1 14 14 DG H1' H 1 5.887 0.000 . . . . . A 14 DG H1' . 25759 1 33 . 1 1 14 14 DG H8 H 1 7.760 0.033 . . . . . A 14 DG H8 . 25759 1 34 . 1 1 15 15 DG H1 H 1 11.161 0.019 . . . . . A 15 DG H1 . 25759 1 35 . 1 1 15 15 DG H1' H 1 5.946 0.000 . . . . . A 15 DG H1' . 25759 1 36 . 1 1 15 15 DG H8 H 1 7.232 0.016 . . . . . A 15 DG H8 . 25759 1 37 . 1 1 17 17 DG H1 H 1 11.133 0.009 . . . . . A 17 DG H1 . 25759 1 38 . 1 1 17 17 DG H1' H 1 5.704 0.000 . . . . . A 17 DG H1' . 25759 1 39 . 1 1 17 17 DG H8 H 1 7.861 0.026 . . . . . A 17 DG H8 . 25759 1 40 . 1 1 18 18 DG H1 H 1 11.422 0.020 . . . . . A 18 DG H1 . 25759 1 41 . 1 1 18 18 DG H1' H 1 5.955 0.000 . . . . . A 18 DG H1' . 25759 1 42 . 1 1 18 18 DG H8 H 1 7.646 0.011 . . . . . A 18 DG H8 . 25759 1 43 . 1 1 19 19 DG H1 H 1 10.731 0.018 . . . . . A 19 DG H1 . 25759 1 44 . 1 1 19 19 DG H1' H 1 5.596 0.000 . . . . . A 19 DG H1' . 25759 1 45 . 1 1 19 19 DG H8 H 1 7.464 0.021 . . . . . A 19 DG H8 . 25759 1 46 . 1 1 20 20 DG H1 H 1 10.852 0.033 . . . . . A 20 DG H1 . 25759 1 47 . 1 1 20 20 DG H1' H 1 5.786 0.000 . . . . . A 20 DG H1' . 25759 1 48 . 1 1 20 20 DG H8 H 1 7.182 0.016 . . . . . A 20 DG H8 . 25759 1 49 . 1 1 21 21 DA H1' H 1 6.381 0.000 . . . . . A 21 DA H1' . 25759 1 50 . 1 1 21 21 DA H8 H 1 8.122 0.003 . . . . . A 21 DA H8 . 25759 1 51 . 1 1 22 22 DA H1' H 1 6.205 0.000 . . . . . A 22 DA H1' . 25759 1 52 . 1 1 22 22 DA H8 H 1 8.151 0.013 . . . . . A 22 DA H8 . 25759 1 53 . 1 1 23 23 DG H1' H 1 5.712 0.000 . . . . . A 23 DG H1' . 25759 1 54 . 1 1 23 23 DG H8 H 1 7.539 0.008 . . . . . A 23 DG H8 . 25759 1 55 . 1 1 24 24 DG H1 H 1 11.506 0.022 . . . . . A 24 DG H1 . 25759 1 56 . 1 1 24 24 DG H1' H 1 5.930 0.010 . . . . . A 24 DG H1' . 25759 1 57 . 1 1 24 24 DG H8 H 1 7.561 0.019 . . . . . A 24 DG H8 . 25759 1 stop_ save_