data_16130 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for colicinN Tdomain residues 40-76 in complex with unlabbeled TolAIII ; _BMRB_accession_number 16130 _BMRB_flat_file_name bmr16130.str _Entry_type original _Submission_date 2009-01-23 _Accession_date 2009-01-23 _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 Hecht Oliver . . 2 Moore Geoffrey . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 29 "13C chemical shifts" 92 "15N chemical shifts" 29 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-05-05 update BMRB 'complete entry citation' 2009-03-30 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 16131 Tdom40-76 16133 TolAIII 16134 TolAIII+tdom stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'A common interaction for the entry of colicin N and filamentous phage into Escherichia Coli' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19306883 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hecht Oliver . . 2 Ridley Helen . . 3 Lakey Jeremy . . 4 Moore Geoffrey . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 388 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 880 _Page_last 893 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Tdom 40-76 TolAIII complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Tdom40-76 $Tdom40-76 TolAIII $TolAIII stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Tdom40-76 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Tdom40-76 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 90 _Mol_residue_sequence ; MGSNGADNAHNNAFGGGKNP GIGNTSGAGSNGSASSNRGN SNGWSWSNKPHKNDGFHSDG SYHITFHGDNNSKPKPGGNS GNRGNNGDGA ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 SER 4 ASN 5 GLY 6 ALA 7 ASP 8 ASN 9 ALA 10 HIS 11 ASN 12 ASN 13 ALA 14 PHE 15 GLY 16 GLY 17 GLY 18 LYS 19 ASN 20 PRO 21 GLY 22 ILE 23 GLY 24 ASN 25 THR 26 SER 27 GLY 28 ALA 29 GLY 30 SER 31 ASN 32 GLY 33 SER 34 ALA 35 SER 36 SER 37 ASN 38 ARG 39 GLY 40 ASN 41 SER 42 ASN 43 GLY 44 TRP 45 SER 46 TRP 47 SER 48 ASN 49 LYS 50 PRO 51 HIS 52 LYS 53 ASN 54 ASP 55 GLY 56 PHE 57 HIS 58 SER 59 ASP 60 GLY 61 SER 62 TYR 63 HIS 64 ILE 65 THR 66 PHE 67 HIS 68 GLY 69 ASP 70 ASN 71 ASN 72 SER 73 LYS 74 PRO 75 LYS 76 PRO 77 GLY 78 GLY 79 ASN 80 SER 81 GLY 82 ASN 83 ARG 84 GLY 85 ASN 86 ASN 87 GLY 88 ASP 89 GLY 90 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-07 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 15506 Colicin_N_T_domain 98.89 90 100.00 100.00 4.02e-49 BMRB 16131 Tdom40-47 100.00 90 100.00 100.00 2.79e-50 EMBL CAA68592 "unnamed protein product [Escherichia coli]" 100.00 387 100.00 100.00 3.21e-51 EMBL CTB58308 "colicin E1 protein [Shigella sonnei]" 100.00 387 98.89 100.00 9.91e-51 GB EMX27764 "colicin-N [Escherichia coli MP021561.2]" 100.00 387 100.00 100.00 3.25e-51 GB EMZ96444 "colicin-N [Escherichia coli P0299917.1]" 100.00 387 100.00 100.00 3.28e-51 GB KHH25654 "colicin-N [Escherichia coli]" 100.00 387 98.89 100.00 9.60e-51 GB KHH41883 "colicin-N [Escherichia coli]" 100.00 387 100.00 100.00 3.21e-51 GB KHH74941 "colicin-N [Escherichia coli]" 100.00 387 100.00 100.00 3.21e-51 REF WP_001749638 "colicin N [Escherichia coli]" 100.00 387 100.00 100.00 3.28e-51 REF WP_004026235 "colicin N [Escherichia coli]" 100.00 387 100.00 100.00 3.25e-51 REF WP_024139131 "colicin N [Salmonella enterica]" 100.00 387 98.89 100.00 1.11e-50 REF WP_032488335 "colicin N [Escherichia coli]" 100.00 387 100.00 100.00 3.21e-51 REF WP_040089861 "MULTISPECIES: colicin N [Enterobacteriaceae]" 100.00 387 98.89 100.00 9.91e-51 SP P08083 "RecName: Full=Colicin-N" 100.00 387 100.00 100.00 3.21e-51 stop_ save_ save_TolAIII _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common TolAIII _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . _Residue_count 135 _Mol_residue_sequence ; HHHHHHSSQIFSVTLSSGKN APKTGGGAKGNNASPAGSGN TKNNGASGADINNYAGQIKS AIESKFYDASSYAGKTCTLR IKLAPDGMLLDIKPEGGDPA LCQAALAAAKLAKIPKPPSQ AVYEVFKNAPLDFKP ; loop_ _Residue_seq_code _Residue_label 1 HIS 2 HIS 3 HIS 4 HIS 5 HIS 6 HIS 7 SER 8 SER 9 GLN 10 ILE 11 PHE 12 SER 13 VAL 14 THR 15 LEU 16 SER 17 SER 18 GLY 19 LYS 20 ASN 21 ALA 22 PRO 23 LYS 24 THR 25 GLY 26 GLY 27 GLY 28 ALA 29 LYS 30 GLY 31 ASN 32 ASN 33 ALA 34 SER 35 PRO 36 ALA 37 GLY 38 SER 39 GLY 40 ASN 41 THR 42 LYS 43 ASN 44 ASN 45 GLY 46 ALA 47 SER 48 GLY 49 ALA 50 ASP 51 ILE 52 ASN 53 ASN 54 TYR 55 ALA 56 GLY 57 GLN 58 ILE 59 LYS 60 SER 61 ALA 62 ILE 63 GLU 64 SER 65 LYS 66 PHE 67 TYR 68 ASP 69 ALA 70 SER 71 SER 72 TYR 73 ALA 74 GLY 75 LYS 76 THR 77 CYS 78 THR 79 LEU 80 ARG 81 ILE 82 LYS 83 LEU 84 ALA 85 PRO 86 ASP 87 GLY 88 MET 89 LEU 90 LEU 91 ASP 92 ILE 93 LYS 94 PRO 95 GLU 96 GLY 97 GLY 98 ASP 99 PRO 100 ALA 101 LEU 102 CYS 103 GLN 104 ALA 105 ALA 106 LEU 107 ALA 108 ALA 109 ALA 110 LYS 111 LEU 112 ALA 113 LYS 114 ILE 115 PRO 116 LYS 117 PRO 118 PRO 119 SER 120 GLN 121 ALA 122 VAL 123 TYR 124 GLU 125 VAL 126 PHE 127 LYS 128 ASN 129 ALA 130 PRO 131 LEU 132 ASP 133 PHE 134 LYS 135 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-22 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 16133 TolAIII 100.00 135 100.00 100.00 3.27e-91 BMRB 16134 TolAIII 100.00 135 100.00 100.00 3.27e-91 BMRB 4771 TolA 71.85 106 100.00 100.00 7.77e-62 PDB 1S62 "Solution Structure Of The Escherichia Coli Tola C-Terminal Domain" 71.85 106 100.00 100.00 7.77e-62 PDB 1TOL "Fusion Of N-Terminal Domain Of The Minor Coat Protein From Gene Iii In Phage M13, And C-Terminal Domain Of E. Coli Protein-Tola" 89.63 222 100.00 100.00 8.52e-78 PDB 2X9A "Crystal Structure Of G3p From Phage If1 In Complex With Its Coreceptor, The C-Terminal Domain Of Tola" 89.63 136 100.00 100.00 2.98e-78 GB AHA63696 "TolA protein [Shigella dysenteriae 1617]" 83.70 116 99.12 99.12 5.52e-72 GB AHG07456 "TolA protein [Escherichia coli O145:H28 str. RM13514]" 93.33 368 97.62 97.62 4.49e-85 GB AHY69283 "TolA protein [Escherichia coli O145:H28 str. RM12581]" 93.33 368 97.62 97.62 4.49e-85 GB EGB67246 "TonB family protein domain-containing protein [Escherichia coli TA007]" 81.48 115 99.09 99.09 3.37e-70 GB EGC08283 "TonB family protein domain-containing protein [Escherichia fergusonii B253]" 71.85 98 96.91 97.94 1.82e-60 REF WP_000030617 "cell envelope integrity inner membrane protein TolA [Escherichia coli]" 93.33 421 97.62 97.62 3.73e-83 REF WP_000030621 "cell envelope integrity inner membrane protein TolA [Escherichia sp. TW09231]" 93.33 422 97.62 97.62 1.69e-83 REF WP_000030643 "cell envelope integrity inner membrane protein TolA [Escherichia coli]" 93.33 437 97.62 97.62 1.35e-83 REF WP_000030697 "MULTISPECIES: cell envelope integrity inner membrane protein TolA [Escherichia]" 93.33 422 97.62 97.62 2.07e-83 REF WP_000030705 "cell envelope integrity inner membrane protein TolA [Escherichia sp. TW14182]" 93.33 425 97.62 97.62 1.15e-83 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Tdom40-76 'E. coli' 562 Bacteria . Escherichia coli 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 $Tdom40-76 'recombinant technology' . Escherichia coli . ptoletdom stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Tdom40-76+tola _Saveframe_category sample _Sample_type solution _Details '13C15N labelled colicin N Tdomain residues 40-76 in complex with unlabelled TolAIII residues 296-421' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Tdom40-76 1.2 mM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' $TolAIII 1.2 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $Tdom40-76+tola save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $Tdom40-76+tola save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $Tdom40-76+tola save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $Tdom40-76+tola 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' 0.35 . M pH 6.8 . pH pressure 1 . atm temperature 300 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_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 DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D CBCA(CO)NH' '3D HNCACB' stop_ loop_ _Sample_label $Tdom40-76+tola stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Tdom40-76 _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 39 39 GLY CA C 58.666 . 1 2 40 40 ASN H H 8.752 . 1 3 40 40 ASN C C 174.495 . 1 4 40 40 ASN CA C 53.553 . 1 5 40 40 ASN CB C 39.184 . 1 6 40 40 ASN N N 120.889 . 1 7 41 41 SER H H 8.494 . 1 8 41 41 SER C C 175.590 . 1 9 41 41 SER CA C 58.897 . 1 10 41 41 SER CB C 63.961 . 1 11 41 41 SER N N 116.437 . 1 12 42 42 ASN H H 8.594 . 1 13 42 42 ASN C C 174.669 . 1 14 42 42 ASN CA C 53.716 . 1 15 42 42 ASN CB C 39.177 . 1 16 42 42 ASN N N 120.384 . 1 17 43 43 GLY H H 8.451 . 1 18 43 43 GLY C C 175.750 . 1 19 43 43 GLY CA C 45.712 . 1 20 43 43 GLY N N 109.118 . 1 21 44 44 TRP H H 8.266 . 1 22 44 44 TRP C C 173.465 . 1 23 44 44 TRP CA C 58.762 . 1 24 44 44 TRP CB C 31.179 . 1 25 44 44 TRP N N 122.793 . 1 26 45 45 SER H H 7.200 . 1 27 45 45 SER C C 175.811 . 1 28 45 45 SER CA C 57.475 . 1 29 45 45 SER CB C 65.768 . 1 30 45 45 SER N N 120.861 . 1 31 46 46 TRP CA C 56.978 . 1 32 46 46 TRP CB C 30.450 . 1 33 47 47 SER H H 9.047 . 1 34 47 47 SER C C 177.045 . 1 35 47 47 SER CA C 57.455 . 1 36 47 47 SER CB C 63.825 . 1 37 47 47 SER N N 115.925 . 1 38 48 48 ASN H H 9.057 . 1 39 48 48 ASN C C 176.312 . 1 40 48 48 ASN CA C 52.766 . 1 41 48 48 ASN CB C 38.784 . 1 42 48 48 ASN N N 126.421 . 1 43 49 49 LYS H H 8.282 . 1 44 49 49 LYS C C 175.459 . 1 45 49 49 LYS CA C 54.918 . 1 46 49 49 LYS CB C 32.636 . 1 47 49 49 LYS N N 122.305 . 1 48 50 50 PRO CA C 63.600 . 1 49 50 50 PRO CB C 32.621 . 1 50 51 51 HIS H H 8.630 . 1 51 51 51 HIS C C 175.272 . 1 52 51 51 HIS CA C 55.719 . 1 53 51 51 HIS CB C 34.423 . 1 54 51 51 HIS N N 124.189 . 1 55 52 52 LYS H H 8.461 . 1 56 52 52 LYS C C 176.655 . 1 57 52 52 LYS CA C 59.380 . 1 58 52 52 LYS CB C 32.247 . 1 59 52 52 LYS N N 130.194 . 1 60 53 53 ASN CA C 55.215 . 1 61 53 53 ASN CB C 40.403 . 1 62 54 54 ASP H H 8.129 . 1 63 54 54 ASP C C 176.069 . 1 64 54 54 ASP CA C 55.650 . 1 65 54 54 ASP CB C 42.167 . 1 66 54 54 ASP N N 119.024 . 1 67 55 55 GLY H H 8.342 . 1 68 55 55 GLY C C 177.861 . 1 69 55 55 GLY CA C 43.191 . 1 70 55 55 GLY N N 107.199 . 1 71 56 56 PHE H H 8.593 . 1 72 56 56 PHE C C 175.502 . 1 73 56 56 PHE CA C 60.365 . 1 74 56 56 PHE CB C 39.476 . 1 75 56 56 PHE N N 118.926 . 1 76 57 57 HIS H H 9.160 . 1 77 57 57 HIS C C 178.830 . 1 78 57 57 HIS CA C 53.423 . 1 79 57 57 HIS CB C 31.295 . 1 80 57 57 HIS N N 122.204 . 1 81 58 58 SER CA C 61.693 . 1 82 58 58 SER CB C 63.026 . 1 83 59 59 ASP H H 7.997 . 1 84 59 59 ASP C C 174.400 . 1 85 59 59 ASP CA C 53.934 . 1 86 59 59 ASP CB C 39.949 . 1 87 59 59 ASP N N 119.019 . 1 88 60 60 GLY H H 8.555 . 1 89 60 60 GLY C C 177.297 . 1 90 60 60 GLY CA C 45.582 . 1 91 60 60 GLY N N 109.079 . 1 92 61 61 SER H H 8.598 . 1 93 61 61 SER C C 174.399 . 1 94 61 61 SER CA C 58.025 . 1 95 61 61 SER CB C 65.381 . 1 96 61 61 SER N N 116.970 . 1 97 62 62 TYR H H 8.951 . 1 98 62 62 TYR C C 172.693 . 1 99 62 62 TYR CA C 56.967 . 1 100 62 62 TYR CB C 39.412 . 1 101 62 62 TYR N N 127.157 . 1 102 63 63 HIS H H 8.358 . 1 103 63 63 HIS C C 175.217 . 1 104 63 63 HIS CA C 55.285 . 1 105 63 63 HIS CB C 29.499 . 1 106 63 63 HIS N N 124.720 . 1 107 64 64 ILE H H 7.708 . 1 108 64 64 ILE C C 173.913 . 1 109 64 64 ILE CA C 61.319 . 1 110 64 64 ILE CB C 40.196 . 1 111 64 64 ILE N N 122.355 . 1 112 65 65 THR H H 8.329 . 1 113 65 65 THR C C 174.544 . 1 114 65 65 THR CA C 61.713 . 1 115 65 65 THR CB C 69.097 . 1 116 65 65 THR N N 122.957 . 1 117 66 66 PHE H H 9.012 . 1 118 66 66 PHE C C 173.943 . 1 119 66 66 PHE CA C 55.935 . 1 120 66 66 PHE CB C 39.931 . 1 121 66 66 PHE N N 128.125 . 1 122 68 68 GLY CA C 44.973 . 1 123 69 69 ASP H H 8.213 . 1 124 69 69 ASP C C 172.940 . 1 125 69 69 ASP CA C 53.397 . 1 126 69 69 ASP CB C 42.808 . 1 127 69 69 ASP N N 120.317 . 1 128 70 70 ASN H H 8.628 . 1 129 70 70 ASN C C 175.329 . 1 130 70 70 ASN CA C 53.397 . 1 131 70 70 ASN CB C 39.531 . 1 132 70 70 ASN N N 119.983 . 1 133 71 71 ASN H H 8.628 . 1 134 71 71 ASN C C 175.329 . 1 135 71 71 ASN CA C 53.684 . 1 136 71 71 ASN CB C 39.256 . 1 137 71 71 ASN N N 119.911 . 1 138 72 72 SER H H 8.366 . 1 139 72 72 SER C C 175.375 . 1 140 72 72 SER CA C 58.762 . 1 141 72 72 SER CB C 64.075 . 1 142 72 72 SER N N 116.045 . 1 143 73 73 LYS H H 8.288 . 1 144 73 73 LYS C C 174.236 . 1 145 73 73 LYS CA C 54.413 . 1 146 73 73 LYS CB C 32.903 . 1 147 73 73 LYS N N 124.091 . 1 148 75 75 LYS H H 8.414 . 1 149 75 75 LYS C C 176.670 . 1 150 75 75 LYS N N 123.267 . 1 stop_ save_