data_1519 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure and Function of X-Pro Dipeptide Repeats in the TonB Proteins of Salmonella typhimurium and Escherichia coli ; _BMRB_accession_number 1519 _BMRB_flat_file_name bmr1519.str _Entry_type update _Submission_date 1995-07-31 _Accession_date 1996-04-12 _Entry_origination BMRB _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 Brewer S. . . 2 Tolley M. . . 3 Trayer I. P. . 4 Barr G. C. . 5 Dorman C. J. . 6 Hannavy K. . . 7 Higgins C. F. . 8 Evans J. S. . 9 Levine B. A. . 10 Wormald M. R. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 36 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-14 revision BMRB 'Complete natural source information' 2008-10-01 revision BMRB 'Updating non-standard residue' 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1996-04-12 revision BMRB 'Error corrected in abrreviations given to non-polymers' 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Brewer, S., Tolley, M., Trayer, I. P., Barr, G. C., Dorman, C. J., Hannavy, K., Higgins, C. F., Evans, J. S., Levine, B.A., Wormald, M.R., "Structure and Function of X-Pro Dipeptide Repeats in the TonB Proteins of Salmonella typhimurium and Escherichia coli," J. Mol. Biol. 216, 883-895 (1990). ; _Citation_title ; Structure and Function of X-Pro Dipeptide Repeats in the TonB Proteins of Salmonella typhimurium and Escherichia coli ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Brewer S. . . 2 Tolley M. . . 3 Trayer I. P. . 4 Barr G. C. . 5 Dorman C. J. . 6 Hannavy K. . . 7 Higgins C. F. . 8 Evans J. S. . 9 Levine B. A. . 10 Wormald M. R. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 216 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 883 _Page_last 895 _Year 1990 _Details . save_ ################################## # Molecular system description # ################################## save_system_tonB_protein _Saveframe_category molecular_system _Mol_system_name 'tonB protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'tonB protein' $tonB_protein stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_tonB_protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'tonB protein' _Name_variant 'X-Pro dipeptide repeats of tonB' _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 33 _Mol_residue_sequence ; EPEPEPEPIPEPPKEAPVVI EKPKPKPKPKPKX ; loop_ _Residue_seq_code _Residue_label 1 GLU 2 PRO 3 GLU 4 PRO 5 GLU 6 PRO 7 GLU 8 PRO 9 ILE 10 PRO 11 GLU 12 PRO 13 PRO 14 LYS 15 GLU 16 ALA 17 PRO 18 VAL 19 VAL 20 ILE 21 GLU 22 LYS 23 PRO 24 LYS 25 PRO 26 LYS 27 PRO 28 LYS 29 PRO 30 LYS 31 PRO 32 LYS 33 LPD 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 1518 "tonB protein" 96.97 33 100.00 100.00 2.68e-06 PDB 2GRX "Crystal Structure Of Tonb In Complex With Fhua, E. Coli Outer Membrane Receptor For Ferrichrome" 96.97 229 100.00 100.00 2.99e-07 DBJ BAA14784 "membrane spanning protein in TonB-ExbB-ExbD complex [Escherichia coli str. K12 substr. W3110]" 96.97 239 100.00 100.00 3.66e-07 DBJ BAB35175 "energy transducer TonB [Escherichia coli O157:H7 str. Sakai]" 96.97 239 100.00 100.00 3.70e-07 DBJ BAG76825 "TonB protein [Escherichia coli SE11]" 96.97 244 100.00 100.00 3.72e-07 DBJ BAI25062 "membrane spanning protein TonB [Escherichia coli O26:H11 str. 11368]" 96.97 239 100.00 100.00 4.33e-07 DBJ BAI35873 "membrane spanning protein TonB [Escherichia coli O111:H- str. 11128]" 96.97 239 100.00 100.00 4.33e-07 EMBL CAA39818 "tonB protein [Salmonella enterica subsp. enterica serovar Typhimurium]" 96.97 242 100.00 100.00 4.65e-07 EMBL CAD08395 "TonB protein [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 96.97 242 100.00 100.00 4.65e-07 EMBL CAQ31753 "TonB protein; energy transducer; uptake of iron, cyanocobalimin; sensitivity to phages, colicins, subunit of TonB energy transd" 96.97 239 100.00 100.00 4.20e-07 EMBL CAQ89218 "membrane spanning protein in TonB-ExbB-ExbD complex [Escherichia fergusonii ATCC 35469]" 96.97 275 100.00 100.00 4.20e-07 EMBL CAQ98131 "membrane spanning protein in TonB-ExbB-ExbD complex [Escherichia coli IAI1]" 96.97 239 100.00 100.00 4.24e-07 GB AAB59066 "membrane protein (tonB) [Escherichia coli]" 96.97 244 100.00 100.00 3.68e-07 GB AAB60069 "membrane protein [Escherichia coli]" 96.97 244 100.00 100.00 3.68e-07 GB AAB60077 "membrane protein [Escherichia coli]" 96.97 244 100.00 100.00 3.68e-07 GB AAB60085 "membrane protein [Escherichia coli]" 96.97 244 100.00 100.00 3.68e-07 GB AAB60093 "membrane protein [Escherichia coli]" 96.97 244 100.00 100.00 3.80e-07 PIR AH0651 "TonB protein [imported] - Salmonella enterica subsp. enterica serovar Typhi (strain CT18)" 96.97 242 100.00 100.00 4.65e-07 REF NP_309779 "transporter [Escherichia coli O157:H7 str. Sakai]" 96.97 239 100.00 100.00 3.70e-07 REF NP_415768 "membrane spanning protein in TonB-ExbB-ExbD transport complex [Escherichia coli str. K-12 substr. MG1655]" 96.97 239 100.00 100.00 3.66e-07 REF NP_455761 "TonB protein [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 96.97 242 100.00 100.00 4.65e-07 REF NP_460696 "transport protein TonB [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" 96.97 242 100.00 100.00 4.65e-07 REF NP_707161 "transporter [Shigella flexneri 2a str. 301]" 96.97 242 100.00 100.00 3.66e-07 SP P02929 "RecName: Full=Protein TonB" 96.97 239 100.00 100.00 3.66e-07 SP P25945 "RecName: Full=Protein TonB" 96.97 242 100.00 100.00 4.65e-07 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_LPD _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common L-PROLINAMIDE _BMRB_code LPD _PDB_code LPD _Standard_residue_derivative . _Molecular_mass 114.146 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons O O O . 0 . ? C C C . 0 . ? N2 N2 N . 0 . ? CA CA C . 0 . ? N N N . 0 . ? CD CD C . 0 . ? CG CG C . 0 . ? CB CB C . 0 . ? HN21 HN21 H . 0 . ? HN22 HN22 H . 0 . ? HA HA H . 0 . ? H H H . 0 . ? HD3 HD3 H . 0 . ? HD2 HD2 H . 0 . ? HG3 HG3 H . 0 . ? HG2 HG2 H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB O C ? ? SING C N2 ? ? SING C CA ? ? SING N2 HN21 ? ? SING N2 HN22 ? ? SING CA N ? ? SING CA CB ? ? SING CA HA ? ? SING N CD ? ? SING N H ? ? SING CD CG ? ? SING CD HD3 ? ? SING CD HD2 ? ? SING CG CB ? ? SING CG HG3 ? ? SING CG HG2 ? ? SING CB HB2 ? ? SING CB HB3 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $tonB_protein . 90371 Bacteria . Salmonella typhimurium generic 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 $tonB_protein 'not available' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _Saveframe_category NMR_spectrometer _Manufacturer unknown _Model unknown _Field_strength 0 _Details 'spectrometer information not available' save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_one save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.7 . n/a temperature 310 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _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_citation_label _Correction_value_citation_label DSS H . . ppm 0 . . . . . $entry_citation $entry_citation 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_chemical_shift_assignment_data_set_one _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_condition_set_one _Chem_shift_reference_set_label $chem_shift_reference_par_set_one _Mol_system_component_name 'tonB protein' _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 GLU HG2 H 2.42 . 1 2 . 1 GLU HG3 H 2.42 . 1 3 . 9 ILE H H 8.32 . 1 4 . 9 ILE HA H 4.42 . 1 5 . 9 ILE HB H 1.86 . 1 6 . 9 ILE HG12 H 1.56 . 2 7 . 9 ILE HG13 H 1.2 . 2 8 . 9 ILE HG2 H .97 . 1 9 . 9 ILE HD1 H .88 . 1 10 . 12 PRO HA H 4.69 . 1 11 . 12 PRO HB2 H 1.9 . 2 12 . 12 PRO HB3 H 2.35 . 2 13 . 16 ALA HA H 4.37 . 1 14 . 16 ALA HB H 1.32 . 1 15 . 17 PRO HA H 4.44 . 1 16 . 18 VAL H H 8.22 . 1 17 . 18 VAL HA H 4.05 . 1 18 . 18 VAL HB H 2.02 . 1 19 . 18 VAL HG1 H .91 . 2 20 . 18 VAL HG2 H .97 . 2 21 . 19 VAL H H 8.3 . 1 22 . 19 VAL HA H 4.11 . 1 23 . 19 VAL HB H 2.01 . 1 24 . 19 VAL HG1 H .89 . 2 25 . 19 VAL HG2 H .92 . 2 26 . 20 ILE H H 8.31 . 1 27 . 20 ILE HA H 4.16 . 1 28 . 20 ILE HB H 1.83 . 1 29 . 20 ILE HG12 H 1.46 . 2 30 . 20 ILE HG13 H 1.18 . 2 31 . 20 ILE HG2 H .88 . 1 32 . 20 ILE HD1 H .84 . 1 33 . 21 GLU H H 8.46 . 1 34 . 21 GLU HA H 4.28 . 1 35 . 22 LYS H H 8.35 . 1 36 . 22 LYS HA H 4.59 . 1 stop_ save_