data_34203 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of non-bound [des-Arg10]-kallidin (DAKD) ; _BMRB_accession_number 34203 _BMRB_flat_file_name bmr34203.str _Entry_type original _Submission_date 2017-11-23 _Accession_date 2017-12-04 _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 Richter C. . . 2 Jonker H. R.A. . 3 Schwalbe H. . . 4 Joedicke L. . . 5 Mao J. . . 6 Kuenze G. . . 7 Reinhart C. . . 8 Kalavacherla T. . . 9 Meiler J. . . 10 Preu J. . . 11 Michel H. . . 12 Glaubitz C. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 61 "13C chemical shifts" 44 "15N chemical shifts" 6 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-02-21 update author 'update entry citation' 2018-01-10 update author 'update entry citation' 2018-01-03 original author 'original release' stop_ _Original_release_date 2017-12-04 save_ ############################# # Citation for this entry # ############################# save_citation_1 _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_ ################################## # 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 1034.210 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 9 _Mol_residue_sequence ; KRPPGFSPF ; loop_ _Residue_seq_code _Residue_label 1 LYS 2 ARG 3 PRO 4 PRO 5 GLY 6 PHE 7 SER 8 PRO 9 PHE 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 . . . . . . 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 $entity_1 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '3 mM DAKD, 50 mM MES, 100 mM sodium chloride, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 3 mM 'natural abundance' MES 50 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TOPSPIN _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_software_2 _Saveframe_category software _Name SPARKY _Version 3.114 loop_ _Vendor _Address _Electronic_address 'Goddard and Kneller' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CNS _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name ARIA _Version '1.2 HJ webportal version' loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_5 _Saveframe_category software _Name TALOS _Version N loop_ _Vendor _Address _Electronic_address 'Shen and 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 III HD' _Field_strength 600 _Details 'prodigy cryogenic triple-resonance probe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_ROESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H ROESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_(edited)_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC (edited)' _Sample_label $sample_1 save_ save_2D_1H-13C_HMBC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMBC' _Sample_label $sample_1 save_ save_2D_1H-15N_HMQC_(sofast)_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HMQC (sofast)' _Sample_label $sample_1 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' 111 . mM pH 5.6 . pH pressure 1 . atm temperature 295 . 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 water C 13 protons ppm 4.7 internal indirect . . . 0.25144953 water H 1 protons ppm 4.7 internal direct . . . 1.0 water N 15 protons ppm 4.7 internal indirect . . . 0.10132912 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 1H-1H ROESY' '2D 1H-1H TOCSY' '2D 1H-13C HSQC (edited)' '2D 1H-13C HMBC' '2D 1H-15N HMQC (sofast)' stop_ loop_ _Sample_label $sample_1 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 1 1 LYS HA H 3.94 0.02 1 2 1 1 LYS HB2 H 1.79 0.02 2 3 1 1 LYS HB3 H 1.79 0.02 2 4 1 1 LYS HG2 H 1.34 0.02 2 5 1 1 LYS HG3 H 1.34 0.02 2 6 1 1 LYS HD2 H 1.60 0.02 2 7 1 1 LYS HD3 H 1.60 0.02 2 8 1 1 LYS HE2 H 2.90 0.02 2 9 1 1 LYS HE3 H 2.90 0.02 2 10 1 1 LYS C C 172.35 0.10 1 11 1 1 LYS CA C 55.54 0.10 1 12 1 1 LYS CB C 33.20 0.10 1 13 1 1 LYS CG C 23.79 0.10 1 14 1 1 LYS CD C 29.13 0.10 1 15 1 1 LYS CE C 41.90 0.10 1 16 2 2 ARG H H 8.66 0.02 1 17 2 2 ARG HA H 4.50 0.02 1 18 2 2 ARG HB2 H 1.62 0.02 2 19 2 2 ARG HB3 H 1.62 0.02 2 20 2 2 ARG HG2 H 1.54 0.02 2 21 2 2 ARG HG3 H 1.54 0.02 2 22 2 2 ARG HD2 H 2.91 0.02 2 23 2 2 ARG HD3 H 2.98 0.02 2 24 2 2 ARG HE H 7.01 0.02 1 25 2 2 ARG C C 173.33 0.10 1 26 2 2 ARG CA C 54.20 0.10 1 27 2 2 ARG CB C 30.00 0.10 1 28 2 2 ARG CG C 26.68 0.10 1 29 2 2 ARG CD C 43.27 0.10 1 30 2 2 ARG N N 125.23 0.05 1 31 2 2 ARG NE N 84.66 0.05 1 32 3 3 PRO HB2 H 1.79 0.02 2 33 3 3 PRO HB3 H 2.28 0.02 2 34 3 3 PRO HG2 H 1.92 0.02 2 35 3 3 PRO HG3 H 1.92 0.02 2 36 3 3 PRO HD2 H 3.39 0.02 2 37 3 3 PRO HD3 H 3.74 0.02 2 38 3 3 PRO C C 174.38 0.10 1 39 3 3 PRO CB C 30.70 0.10 1 40 3 3 PRO CG C 27.34 0.10 1 41 3 3 PRO CD C 50.61 0.10 1 42 4 4 PRO HA H 4.30 0.02 1 43 4 4 PRO HB2 H 1.80 0.02 2 44 4 4 PRO HB3 H 2.19 0.02 2 45 4 4 PRO HG2 H 1.94 0.02 2 46 4 4 PRO HG3 H 1.94 0.02 2 47 4 4 PRO HD2 H 3.56 0.02 2 48 4 4 PRO HD3 H 3.71 0.02 2 49 4 4 PRO C C 177.40 0.10 1 50 4 4 PRO CA C 63.33 0.10 1 51 4 4 PRO CB C 31.91 0.10 1 52 4 4 PRO CG C 27.38 0.10 1 53 4 4 PRO CD C 50.40 0.10 1 54 5 5 GLY H H 8.35 0.02 1 55 5 5 GLY HA2 H 3.74 0.02 2 56 5 5 GLY HA3 H 3.84 0.02 2 57 5 5 GLY C C 173.67 0.10 1 58 5 5 GLY CA C 45.01 0.10 1 59 5 5 GLY N N 109.11 0.05 1 60 6 6 PHE H H 7.89 0.02 1 61 6 6 PHE HA H 4.45 0.02 1 62 6 6 PHE HB2 H 2.94 0.02 2 63 6 6 PHE HB3 H 2.94 0.02 2 64 6 6 PHE HD1 H 7.11 0.02 3 65 6 6 PHE HD2 H 7.11 0.02 3 66 6 6 PHE HE1 H 7.22 0.02 3 67 6 6 PHE HE2 H 7.22 0.02 3 68 6 6 PHE C C 175.25 0.10 1 69 6 6 PHE CA C 57.87 0.10 1 70 6 6 PHE CB C 39.80 0.10 1 71 6 6 PHE CD1 C 131.79 0.10 3 72 6 6 PHE CD2 C 131.79 0.10 3 73 6 6 PHE CE1 C 131.35 0.10 3 74 6 6 PHE CE2 C 131.35 0.10 3 75 6 6 PHE N N 120.24 0.05 1 76 7 7 SER H H 8.04 0.02 1 77 7 7 SER HA H 4.54 0.02 1 78 7 7 SER HB2 H 3.61 0.02 2 79 7 7 SER HB3 H 3.61 0.02 2 80 7 7 SER C C 172.35 0.10 1 81 7 7 SER CA C 55.54 0.10 1 82 7 7 SER CB C 63.70 0.10 1 83 7 7 SER N N 119.80 0.05 1 84 8 8 PRO HA H 4.20 0.02 1 85 8 8 PRO HB2 H 1.71 0.02 2 86 8 8 PRO HB3 H 2.04 0.02 2 87 8 8 PRO HG2 H 1.60 0.02 2 88 8 8 PRO HG3 H 1.80 0.02 2 89 8 8 PRO HD2 H 3.46 0.02 2 90 8 8 PRO HD3 H 3.46 0.02 2 91 8 8 PRO C C 175.29 0.10 1 92 8 8 PRO CA C 63.37 0.10 1 93 8 8 PRO CB C 31.72 0.10 1 94 8 8 PRO CG C 26.72 0.10 1 95 8 8 PRO CD C 50.58 0.10 1 96 9 9 PHE H H 7.33 0.02 1 97 9 9 PHE HA H 4.32 0.02 1 98 9 9 PHE HB2 H 2.84 0.02 2 99 9 9 PHE HB3 H 3.04 0.02 2 100 9 9 PHE HD1 H 7.13 0.02 3 101 9 9 PHE HD2 H 7.13 0.02 3 102 9 9 PHE HE1 H 7.24 0.02 3 103 9 9 PHE HE2 H 7.24 0.02 3 104 9 9 PHE C C 180.03 0.10 1 105 9 9 PHE CA C 58.65 0.10 1 106 9 9 PHE CB C 40.16 0.10 1 107 9 9 PHE CD1 C 131.95 0.10 3 108 9 9 PHE CD2 C 131.95 0.10 3 109 9 9 PHE CE1 C 131.27 0.10 3 110 9 9 PHE CE2 C 131.27 0.10 3 111 9 9 PHE N N 123.46 0.05 1 stop_ save_