data_25094 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; full-length EcMazE-DNA complex ; _BMRB_accession_number 25094 _BMRB_flat_file_name bmr25094.str _Entry_type original _Submission_date 2014-07-15 _Accession_date 2014-07-15 _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 Zangger Klaus . . 2 'van Nuland' Nico 'A. J.' . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 81 "15N chemical shifts" 78 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-02-02 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 25092 'truncated EcMazE-DNA complex' 25093 'free full-length EcMazE' stop_ _Original_release_date 2015-02-02 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Escherichia coli antitoxin MazE as transcription factor: insights into MazE-DNA binding' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25564525 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zorzini Valentina . . 2 Buts Lieven . . 3 Schrank Evelyne . . 4 Sterckx Yann 'G. J.' . 5 Respondek Michal . . 6 Engelberg-Kulka Hanna . . 7 Loris Remy . . 8 Zangger Klaus . . 9 'van Nuland' Nico 'A. J.' . stop_ _Journal_abbreviation 'Nucleic Acids Res.' _Journal_volume 43 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1241 _Page_last 1256 _Year 2015 _Details . loop_ _Keyword MazEF 'intrinsic disorder' homodimer Toxin-Antitoxin 'transcription factor' DNA-binding stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'EcMazE homodimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'EcMazE, 1' $full_EcMazE-DNA 'EcMazE, 2' $full_EcMazE-DNA 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_full_EcMazE-DNA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common full_EcMazE-DNA _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 82 _Mol_residue_sequence ; MIHSSVKRWGNSPAVRIPAT LMQALNLNIDDEVKIDLVDG KLIIEPVRKEPVFTLAELVN DITPENLHENIDWGEPKDKE VW ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 ILE 3 3 HIS 4 4 SER 5 5 SER 6 6 VAL 7 7 LYS 8 8 ARG 9 9 TRP 10 10 GLY 11 11 ASN 12 12 SER 13 13 PRO 14 14 ALA 15 15 VAL 16 16 ARG 17 17 ILE 18 18 PRO 19 19 ALA 20 20 THR 21 21 LEU 22 22 MET 23 23 GLN 24 24 ALA 25 25 LEU 26 26 ASN 27 27 LEU 28 28 ASN 29 29 ILE 30 30 ASP 31 31 ASP 32 32 GLU 33 33 VAL 34 34 LYS 35 35 ILE 36 36 ASP 37 37 LEU 38 38 VAL 39 39 ASP 40 40 GLY 41 41 LYS 42 42 LEU 43 43 ILE 44 44 ILE 45 45 GLU 46 46 PRO 47 47 VAL 48 48 ARG 49 49 LYS 50 50 GLU 51 51 PRO 52 52 VAL 53 53 PHE 54 54 THR 55 55 LEU 56 56 ALA 57 57 GLU 58 58 LEU 59 59 VAL 60 60 ASN 61 61 ASP 62 62 ILE 63 63 THR 64 64 PRO 65 65 GLU 66 66 ASN 67 67 LEU 68 68 HIS 69 69 GLU 70 70 ASN 71 71 ILE 72 72 ASP 73 73 TRP 74 74 GLY 75 75 GLU 76 76 PRO 77 77 LYS 78 78 ASP 79 79 LYS 80 80 GLU 81 81 VAL 82 82 TRP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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 25086 truncEcMazE 59.76 67 100.00 100.00 1.09e-24 BMRB 25092 entity_1 59.76 67 100.00 100.00 1.09e-24 BMRB 25093 full_EcMazE_free 100.00 82 100.00 100.00 5.98e-50 PDB 1MVF "Maze Addiction Antidote" 100.00 82 100.00 100.00 5.98e-50 PDB 1UB4 "Crystal Structure Of Mazef Complex" 100.00 85 100.00 100.00 9.74e-50 PDB 2MRN "Structure Of Truncated Ecmaze" 59.76 67 100.00 100.00 1.09e-24 PDB 2MRU "Structure Of Truncated Ecmaze-dna Complex" 59.76 67 100.00 100.00 1.09e-24 DBJ BAA41177 "ChpAI [Escherichia coli]" 100.00 82 100.00 100.00 5.98e-50 DBJ BAB37066 "suppressor of ChpA inhibitory function [Escherichia coli O157:H7 str. Sakai]" 100.00 82 100.00 100.00 5.98e-50 DBJ BAE76857 "antitoxin of the ChpA-ChpR toxin-antitoxin system [Escherichia coli str. K12 substr. W3110]" 100.00 82 100.00 100.00 5.98e-50 DBJ BAG78565 "suppressor of inhibitor protein [Escherichia coli SE11]" 100.00 82 100.00 100.00 5.98e-50 DBJ BAI27044 "antitoxin ChpR of the ChpA-ChpR toxin-antitoxin system [Escherichia coli O26:H11 str. 11368]" 100.00 82 100.00 100.00 5.98e-50 EMBL CAP77216 "PemI-like protein 1 [Escherichia coli LF82]" 100.00 82 100.00 100.00 5.98e-50 EMBL CAQ33107 "MazE antitoxin of the MazF-MazE toxin-antitoxin system, subunit of MazE-MazF complex [Escherichia coli BL21(DE3)]" 100.00 82 100.00 100.00 5.98e-50 EMBL CAQ87849 "antitoxin of the ChpA-ChpR toxin-antitoxin system [Escherichia fergusonii ATCC 35469]" 100.00 82 100.00 100.00 5.98e-50 EMBL CAQ99711 "antitoxin of the ChpA-ChpR toxin-antitoxin system [Escherichia coli IAI1]" 100.00 82 100.00 100.00 5.98e-50 EMBL CAR04293 "antitoxin of the ChpA-ChpR toxin-antitoxin system [Escherichia coli S88]" 100.00 82 100.00 100.00 5.98e-50 GB AAA03238 "homologous to plasmid R100 pemI gene [Escherichia coli]" 100.00 82 100.00 100.00 5.98e-50 GB AAA69293 "pemI-like protein 1 [Escherichia coli str. K-12 substr. MG1655]" 100.00 82 100.00 100.00 5.98e-50 GB AAC75825 "antitoxin of the ChpA-ChpR toxin-antitoxin system [Escherichia coli str. K-12 substr. MG1655]" 100.00 82 100.00 100.00 5.98e-50 GB AAG57896 "suppressor of inhibitory function of ChpA, PemI-like, autoregulated [Escherichia coli O157:H7 str. EDL933]" 100.00 82 100.00 100.00 5.98e-50 GB AAZ89539 "suppressor of inhibitory function of ChpA, PemI-like, autoregulated [Shigella sonnei Ss046]" 100.00 82 100.00 100.00 5.98e-50 REF NP_311670 "antitoxin MazE [Escherichia coli O157:H7 str. Sakai]" 100.00 82 100.00 100.00 5.98e-50 REF NP_417263 "antitoxin of the ChpA-ChpR toxin-antitoxin system [Escherichia coli str. K-12 substr. MG1655]" 100.00 82 100.00 100.00 5.98e-50 REF WP_000581935 "antitoxin MazE [Escherichia coli]" 100.00 82 98.78 98.78 8.07e-49 REF WP_000581936 "antitoxin MazE [Escherichia coli]" 100.00 82 98.78 100.00 2.07e-49 REF WP_000581937 "MULTISPECIES: antitoxin MazE [Proteobacteria]" 100.00 82 100.00 100.00 5.98e-50 SP P0AE72 "RecName: Full=Antitoxin MazE" 100.00 82 100.00 100.00 5.98e-50 SP P0AE73 "RecName: Full=Antitoxin MazE" 100.00 82 100.00 100.00 5.98e-50 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $full_EcMazE-DNA '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 $full_EcMazE-DNA 'recombinant technology' . Escherichia coli . pQE30-mazE stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $full_EcMazE-DNA . mM 0.2 0.3 '[U-99% 13C; U-99% 15N]' DNA . mM 0.0 0.4 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . '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_ save_CcpNMR _Saveframe_category software _Name CcpNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . 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 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 $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 temperature 298 . K pH 6.5 . pH pressure 1 . atm 'ionic strength' 50 . mM 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'EcMazE, 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 3 3 HIS H H 8.927 0.000 1 2 3 3 HIS N N 125.158 0.000 1 3 4 4 SER H H 8.934 0.000 1 4 4 4 SER N N 117.579 0.000 1 5 5 5 SER H H 8.732 0.000 1 6 5 5 SER N N 114.722 0.000 1 7 6 6 VAL H H 8.396 0.000 1 8 6 6 VAL N N 120.703 0.000 1 9 7 7 LYS H H 9.171 0.000 1 10 7 7 LYS N N 128.778 0.000 1 11 8 8 ARG H H 8.626 0.000 1 12 8 8 ARG HE H 7.373 0.000 1 13 8 8 ARG N N 120.405 0.000 1 14 8 8 ARG NE N 124.320 0.000 1 15 9 9 TRP H H 8.939 0.000 1 16 9 9 TRP HE1 H 9.938 0.000 1 17 9 9 TRP N N 131.646 0.000 1 18 9 9 TRP NE1 N 126.277 0.000 1 19 12 12 SER H H 7.808 0.000 1 20 12 12 SER N N 115.759 0.000 1 21 14 14 ALA H H 9.375 0.000 1 22 14 14 ALA N N 123.672 0.000 1 23 15 15 VAL H H 8.562 0.000 1 24 15 15 VAL N N 115.954 0.000 1 25 16 16 ARG H H 8.813 0.000 1 26 16 16 ARG N N 125.929 0.000 1 27 17 17 ILE H H 8.049 0.000 1 28 17 17 ILE N N 123.482 0.000 1 29 19 19 ALA H H 9.525 0.000 1 30 19 19 ALA N N 129.867 0.000 1 31 20 20 THR H H 8.520 0.000 1 32 20 20 THR N N 108.820 0.000 1 33 21 21 LEU H H 7.158 0.000 1 34 21 21 LEU N N 121.456 0.000 1 35 22 22 MET H H 7.626 0.000 1 36 22 22 MET N N 117.951 0.000 1 37 23 23 GLN H H 8.014 0.000 1 38 23 23 GLN HE21 H 6.846 0.000 1 39 23 23 GLN HE22 H 7.488 0.000 1 40 23 23 GLN N N 116.371 0.000 1 41 23 23 GLN NE2 N 111.553 0.011 1 42 24 24 ALA H H 7.732 0.000 1 43 24 24 ALA N N 122.262 0.000 1 44 25 25 LEU H H 7.538 0.000 1 45 25 25 LEU N N 115.423 0.000 1 46 26 26 ASN H H 8.005 0.000 1 47 26 26 ASN HD21 H 6.806 0.000 1 48 26 26 ASN HD22 H 7.529 0.000 1 49 26 26 ASN N N 118.484 0.000 1 50 26 26 ASN ND2 N 112.048 0.005 1 51 27 27 LEU H H 8.027 0.000 1 52 27 27 LEU N N 119.469 0.000 1 53 28 28 ASN H H 8.831 0.000 1 54 28 28 ASN HD21 H 6.873 0.000 1 55 28 28 ASN HD22 H 8.053 0.000 1 56 28 28 ASN N N 121.010 0.000 1 57 28 28 ASN ND2 N 116.124 0.021 1 58 29 29 ILE H H 8.396 0.000 1 59 29 29 ILE N N 120.059 0.000 1 60 30 30 ASP H H 9.170 0.000 1 61 30 30 ASP N N 121.856 0.000 1 62 31 31 ASP H H 8.042 0.000 1 63 31 31 ASP N N 122.463 0.000 1 64 32 32 GLU H H 8.693 0.000 1 65 32 32 GLU N N 120.920 0.000 1 66 33 33 VAL H H 8.548 0.000 1 67 33 33 VAL N N 114.779 0.000 1 68 34 34 LYS H H 9.002 0.000 1 69 34 34 LYS N N 121.439 0.000 1 70 35 35 ILE H H 8.794 0.000 1 71 35 35 ILE N N 122.944 0.000 1 72 36 36 ASP H H 9.001 0.000 1 73 36 36 ASP N N 126.331 0.000 1 74 37 37 LEU H H 8.581 0.000 1 75 37 37 LEU N N 123.820 0.000 1 76 38 38 VAL H H 8.776 0.000 1 77 38 38 VAL N N 126.670 0.000 1 78 39 39 ASP H H 9.180 0.000 1 79 39 39 ASP N N 127.373 0.000 1 80 40 40 GLY H H 8.459 0.000 1 81 40 40 GLY N N 103.166 0.000 1 82 41 41 LYS H H 7.706 0.000 1 83 41 41 LYS N N 117.159 0.000 1 84 42 42 LEU H H 8.674 0.000 1 85 42 42 LEU N N 120.161 0.000 1 86 43 43 ILE H H 9.037 0.000 1 87 43 43 ILE N N 123.976 0.000 1 88 44 44 ILE H H 9.462 0.000 1 89 44 44 ILE N N 126.950 0.000 1 90 45 45 GLU H H 9.047 0.000 1 91 45 45 GLU N N 127.274 0.000 1 92 47 47 VAL H H 8.012 0.000 1 93 47 47 VAL N N 124.130 0.000 1 94 48 48 ARG H H 8.698 0.000 1 95 48 48 ARG HE H 7.315 0.000 1 96 48 48 ARG N N 126.710 0.000 1 97 48 48 ARG NE N 125.101 0.000 1 98 49 49 LYS H H 8.531 0.000 1 99 49 49 LYS N N 124.054 0.000 1 100 50 50 GLU H H 8.448 0.000 1 101 50 50 GLU N N 123.633 0.000 1 102 52 52 VAL H H 8.133 0.000 1 103 52 52 VAL N N 120.096 0.000 1 104 53 53 PHE H H 8.357 0.000 1 105 53 53 PHE N N 124.404 0.000 1 106 54 54 THR H H 8.158 0.000 1 107 54 54 THR N N 117.157 0.000 1 108 55 55 LEU H H 8.237 0.000 1 109 55 55 LEU N N 124.541 0.000 1 110 56 56 ALA H H 8.242 0.000 1 111 56 56 ALA N N 124.782 0.000 1 112 57 57 GLU H H 8.243 0.000 1 113 57 57 GLU N N 119.220 0.000 1 114 58 58 LEU H H 8.167 0.000 1 115 58 58 LEU N N 123.130 0.000 1 116 59 59 VAL H H 8.072 0.000 1 117 59 59 VAL N N 120.871 0.000 1 118 60 60 ASN H H 8.379 0.000 1 119 60 60 ASN N N 121.986 0.000 1 120 61 61 ASP H H 8.308 0.000 1 121 61 61 ASP N N 120.593 0.000 1 122 62 62 ILE H H 8.232 0.000 1 123 62 62 ILE N N 120.511 0.000 1 124 63 63 THR H H 8.336 0.000 1 125 63 63 THR N N 121.369 0.000 1 126 65 65 GLU H H 8.536 0.000 1 127 65 65 GLU N N 120.430 0.000 1 128 66 66 ASN H H 8.356 0.000 1 129 66 66 ASN N N 119.001 0.000 1 130 67 67 LEU H H 8.095 0.000 1 131 67 67 LEU N N 122.453 0.000 1 132 68 68 HIS H H 8.324 0.000 1 133 68 68 HIS N N 118.825 0.000 1 134 69 69 GLU H H 8.308 0.000 1 135 69 69 GLU N N 120.894 0.000 1 136 70 70 ASN H H 8.506 0.000 1 137 70 70 ASN N N 119.905 0.000 1 138 71 71 ILE H H 8.019 0.000 1 139 71 71 ILE N N 121.297 0.000 1 140 72 72 ASP H H 8.262 0.000 1 141 72 72 ASP N N 123.855 0.000 1 142 73 73 TRP H H 8.111 0.000 1 143 73 73 TRP N N 122.918 0.000 1 144 74 74 GLY H H 8.246 0.000 1 145 74 74 GLY N N 110.004 0.000 1 146 75 75 GLU H H 8.115 0.000 1 147 75 75 GLU N N 121.889 0.000 1 148 77 77 LYS H H 8.450 0.000 1 149 77 77 LYS N N 121.662 0.000 1 150 78 78 ASP H H 8.234 0.000 1 151 78 78 ASP N N 120.069 0.000 1 152 79 79 LYS H H 8.090 0.000 1 153 79 79 LYS N N 120.674 0.000 1 154 80 80 GLU H H 8.380 0.000 1 155 80 80 GLU N N 122.215 0.000 1 156 81 81 VAL H H 7.889 0.000 1 157 81 81 VAL N N 120.367 0.000 1 158 82 82 TRP H H 7.721 0.000 1 159 82 82 TRP N N 130.144 0.000 1 stop_ save_