data_34207 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone structure of free bradykinin (BK) in DDM/CHS detergent micelle determined by MAS SSNMR ; _BMRB_accession_number 34207 _BMRB_flat_file_name bmr34207.str _Entry_type original _Submission_date 2017-11-29 _Accession_date 2017-11-29 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mao J. . . 2 Lopez J. J. . 3 Shukla A. K. . 4 Kuenze G. . . 5 Meiler J. . . 6 Schwalbe H. . . 7 Michel H. . . 8 Glaubitz C. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "13C chemical shifts" 22 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-02-21 update BMRB 'update entry citation' 2018-01-05 original author 'original release' stop_ _Original_release_date 2018-01-03 save_ ############################# # Citation for this entry # ############################# save_citation_2 _Saveframe_category entry_citation _Citation_full . _Citation_title ; The molecular basis of subtype selectivity of human kinin G-protein-coupled receptors. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29334381 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Joedicke Lisa . . 2 Mao Jiafei . . 3 Kuenze Georg . . 4 Reinhart Christoph . . 5 Kalavacherla Tejaswi . . 6 Jonker Hendrik . . 7 Richter Christian . . 8 Schwalbe Harald . . 9 Meiler Jens . . 10 Preu Julia . . 11 Michel Hartmut . . 12 Glaubitz Clemens . . stop_ _Journal_abbreviation 'Nat. Chem. Biol.' _Journal_name_full 'Nature chemical biology' _Journal_volume 14 _Journal_issue 3 _Journal_ISSN 1552-4469 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 284 _Page_last 290 _Year 2018 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_citation_1 _Saveframe_category citation _Citation_full . _Citation_title ; The structure of the neuropeptide bradykinin bound to the human G-protein coupled receptor bradykinin B2 as determined by solid-state NMR spectroscopy. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18236494 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lopez J. J. . 2 Shukla A. K. . 3 Reinhart C. . . 4 Schwalbe H. . . 5 Michel H. . . 6 Glaubitz C. . . stop_ _Journal_abbreviation 'Angew. Chem. Int. Ed. Engl.' _Journal_name_full . _Journal_volume 47 _Journal_issue 9 _Journal_CSD 0179 _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 1668 _Page_last 1671 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Kininogen-1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 1062.224 _Mol_thiol_state 'not present' _Details 'bradykinin peptide' ############################## # Polymer residue sequence # ############################## _Residue_count 9 _Mol_residue_sequence ; RPPGFSPFR ; loop_ _Residue_seq_code _Residue_label 1 ARG 2 PRO 3 PRO 4 GLY 5 PHE 6 SER 7 PRO 8 PHE 9 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name _Details $entity_1 'chemical synthesis' . . . . . 'This sequence occurs naturally in humans' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solid _Details ; 0.36 ug/uL [U-13C, 15N]-F8R9 Bradykinin (BK), 50 mM not labeled HEPES, 100 mM not labeled NaCl, 2 mM not labeled EDTA, 4 % w/v not labeled DDM, 100% H2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.36 ug/uL '[U-13C; 15N]-F8R9' HEPES 50 mM 'natural abundance' NaCl 100 mM 'natural abundance' EDTA 2 mM 'natural abundance' DDM 4 '% w/v' 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solid _Details ; 0.36 ug/uL [U-13C, 15N]-P2P3G4F5S6P7F8 Bradykinin (BK), 50 mM not labeled HEPES, 100 mM not labeled NaCl, 2 mM not labeled EDTA, 4 % w/v not labeled DDM, 100% H2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.36 ug/uL '[U-13C; 15N]-P2P3G4F5S6P7F8' HEPES 50 mM 'natural abundance' NaCl 100 mM 'natural abundance' EDTA 2 mM 'natural abundance' DDM 4 '% w/v' 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task 'chemical shift assignment' collection processing stop_ _Details . save_ save_software_3 _Saveframe_category software _Name TALOS+ _Version . loop_ _Vendor _Address _Electronic_address 'Shen, Delaglio, Cornilescu, Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_13C-13C_DQ-SQ_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-13C DQ-SQ' _Sample_label $sample_1 save_ save_2D_13C-13C_DQ-SQ_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-13C DQ-SQ' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 125 . mM pH 7.4 . pH pressure 1 . atm temperature 200 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio TSP C 13 'methyl carbons' ppm 0 na direct . . . 1 'liquid anhydrous ammonia' N 15 nitrogen ppm 0 na indirect . . . 0.402979940 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 13C-13C DQ-SQ' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 PRO C C 177.400 . 1 2 2 2 PRO CA C 64.200 . 1 3 2 2 PRO CB C 33.300 . 1 4 3 3 PRO C C 177.400 . 1 5 3 3 PRO CA C 64.200 . 1 6 3 3 PRO CB C 33.400 . 1 7 4 4 GLY C C 174.800 . 1 8 4 4 GLY CA C 46.700 . 1 9 5 5 PHE C C 175.900 . 1 10 5 5 PHE CA C 58.800 . 1 11 5 5 PHE CB C 41.000 . 1 12 6 6 SER C C 175.800 . 1 13 6 6 SER CA C 57.100 . 1 14 6 6 SER CB C 66.400 . 1 15 7 7 PRO C C 177.400 . 1 16 7 7 PRO CA C 64.200 . 1 17 7 7 PRO CB C 33.400 . 1 18 8 8 PHE C C 175.900 . 1 19 8 8 PHE CA C 58.900 . 1 20 8 8 PHE CB C 41.000 . 1 21 9 9 ARG CA C 58.400 . 1 22 9 9 ARG CB C 31.800 . 1 stop_ save_