data_5160 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Microcin from Escherichia coli ; _BMRB_accession_number 5160 _BMRB_flat_file_name bmr5160.str _Entry_type original _Submission_date 2001-09-25 _Accession_date 2001-09-25 _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 Blond A. . . 2 Cheminant M. . . 3 Segalas-Milazzo I. . . 4 Peduzzi J. . . 5 Barthelemy M. . . 6 Goulard C. . . 7 Salomon R. . . 8 Moreno F. . . 9 Farias R. . . 10 Rebuffat S. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 113 "13C chemical shifts" 79 "coupling constants" 31 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2001-10-17 original BMRB . stop_ _Original_release_date 2001-09-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of microcin J25, the single macrocyclic antimicrobial peptide from Escherichia coli ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 11277936 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Blond A. . . 2 Cheminant M. . . 3 Segalas-Milazzo I. . . 4 Peduzzi J. . . 5 Barthelemy M. . . 6 Goulard C. . . 7 Salomon R. . . 8 Moreno F. . . 9 Farias R. . . 10 Rebuffat S. . . stop_ _Journal_abbreviation 'Eur. J. Biochem.' _Journal_volume 268 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2124 _Page_last 2133 _Year 2001 _Details . loop_ _Keyword 'antimicrobial peptide' bacteriocin microcin stop_ save_ ################################## # Molecular system description # ################################## save_system_Mcc_J25 _Saveframe_category molecular_system _Mol_system_name 'microcin J25' _Abbreviation_common 'Mcc J25' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'microcin J25' $microcin_J25 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function antimicrobial stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_microcin_J25 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'microcin J25' _Name_variant none _Abbreviation_common 'Mcc J25' _Molecular_mass 2107 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 21 _Mol_residue_sequence ; VGIGTPISFYGGGAGHVPEY F ; loop_ _Residue_seq_code _Residue_label 1 VAL 2 GLY 3 ILE 4 GLY 5 THR 6 PRO 7 ILE 8 SER 9 PHE 10 TYR 11 GLY 12 GLY 13 GLY 14 ALA 15 GLY 16 HIS 17 VAL 18 PRO 19 GLU 20 TYR 21 PHE stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2005-12-09 save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Plasmid $microcin_J25 'Escherichia coli' 562 Eubacteria . Escherichia coli MC4100 pTUC202 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 $microcin_J25 'purified from the natural source' . . . . . 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 _Isotopic_labeling $microcin_J25 6 mM . CD3OH 100 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version 2.5 loop_ _Task processing 'spectrum acquisition' stop_ _Details . save_ save_AURELIA _Saveframe_category software _Name AURELIA _Version 2.5.9 loop_ _Task 'NOE data quantification' stop_ _Details . save_ save_XPLOR _Saveframe_category software _Name X-PLOR _Version 3.851 loop_ _Task 'simulated annealing' 'three-dimensional structure calculation' stop_ _Details 'Brunger A.T., 1992, Yale University Press New Haven CT, USA' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 400 _Details . save_ ############################# # NMR applied experiments # ############################# save_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label $sample_1 save_ save_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label $sample_1 save_ save_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label $sample_1 save_ save_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HSQC' _Sample_label $sample_1 save_ save_1H13C_HMBC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '1H13C HMBC' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 0.1 n/a temperature 293 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 CD3OH C 13 'methyl carbon' ppm 49.0 internal direct . internal parallel CD3OH H 1 'methyl protons' ppm 3.313 internal direct . internal parallel 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_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label DQF-COSY TOCSY NOESY '1H-13C HSQC' '1H13C HMBC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'microcin J25' _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 VAL H H 8.31 0.005 1 2 . 1 VAL HA H 4.30 0.005 1 3 . 1 VAL HB H 2.13 0.005 1 4 . 1 VAL HG1 H 0.94 0.005 1 5 . 1 VAL HG2 H 0.91 0.005 1 6 . 1 VAL CA C 59.6 0.14 1 7 . 1 VAL CB C 32.2 0.14 1 8 . 1 VAL CG1 C 19.6 0.14 1 9 . 1 VAL CG2 C 18.3 0.14 1 10 . 2 GLY H H 8.20 0.005 1 11 . 2 GLY HA2 H 3.99 0.005 1 12 . 2 GLY HA3 H 3.75 0.005 1 13 . 2 GLY CA C 43.5 0.14 1 14 . 3 ILE H H 8.38 0.005 1 15 . 3 ILE HA H 4.17 0.005 1 16 . 3 ILE HB H 1.93 0.005 1 17 . 3 ILE HG12 H 1.54 0.005 2 18 . 3 ILE HG13 H 1.20 0.005 2 19 . 3 ILE HG2 H 0.93 0.005 1 20 . 3 ILE HD1 H 0.89 0.005 1 21 . 3 ILE CA C 59.4 0.14 1 22 . 3 ILE CB C 36.4 0.14 1 23 . 3 ILE CG1 C 25.9 0.14 1 24 . 3 ILE CG2 C 15.6 0.14 1 25 . 3 ILE CD1 C 11.0 0.14 1 26 . 4 GLY H H 8.47 0.005 1 27 . 4 GLY HA2 H 3.62 0.005 1 28 . 4 GLY HA3 H 4.05 0.005 1 29 . 4 GLY CA C 43.9 0.14 1 30 . 5 THR H H 7.94 0.005 1 31 . 5 THR HA H 4.73 0.005 1 32 . 5 THR HB H 4.10 0.005 1 33 . 5 THR HG2 H 1.21 0.005 1 34 . 5 THR CA C 58.1 0.14 1 35 . 5 THR CB C 68.4 0.14 1 36 . 5 THR CG2 C 19.7 0.14 1 37 . 6 PRO HA H 4.49 0.005 1 38 . 6 PRO HB2 H 1.71 0.005 1 39 . 6 PRO HB3 H 1.81 0.005 1 40 . 6 PRO HG2 H 2.16 0.005 1 41 . 6 PRO HG3 H 1.97 0.005 1 42 . 6 PRO HD2 H 3.86 0.005 1 43 . 6 PRO HD3 H 4.02 0.005 1 44 . 6 PRO CA C 61.0 0.14 1 45 . 6 PRO CB C 30.6 0.14 1 46 . 6 PRO CG C 25.6 0.14 1 47 . 6 PRO CD C 48.8 0.14 1 48 . 7 ILE H H 8.01 0.005 1 49 . 7 ILE HA H 4.43 0.005 1 50 . 7 ILE HB H 1.86 0.005 1 51 . 7 ILE HG12 H 1.42 0.005 2 52 . 7 ILE HG13 H 1.07 0.005 2 53 . 7 ILE HG2 H 0.84 0.005 1 54 . 7 ILE HD1 H 0.84 0.005 1 55 . 7 ILE CA C 58.5 0.14 1 56 . 7 ILE CB C 38.4 0.14 1 57 . 7 ILE CG1 C 25.9 0.14 1 58 . 7 ILE CG2 C 16.2 0.14 1 59 . 7 ILE CD1 C 11.8 0.14 1 60 . 8 SER H H 7.37 0.005 1 61 . 8 SER HA H 4.38 0.005 1 62 . 8 SER HB2 H 4.07 0.005 1 63 . 8 SER HB3 H 3.85 0.005 1 64 . 8 SER CA C 56.7 0.14 1 65 . 8 SER CB C 62.0 0.14 1 66 . 9 PHE H H 8.89 0.005 1 67 . 9 PHE HA H 5.43 0.005 1 68 . 9 PHE HB2 H 2.57 0.005 1 69 . 9 PHE HB3 H 2.57 0.005 1 70 . 9 PHE HD1 H 6.86 0.005 1 71 . 9 PHE HD2 H 6.86 0.005 1 72 . 9 PHE HE1 H 7.06 0.005 1 73 . 9 PHE HE2 H 7.06 0.005 1 74 . 9 PHE HZ H 7.12 0.005 1 75 . 9 PHE CA C 56.9 0.14 1 76 . 9 PHE CB C 43.2 0.14 1 77 . 9 PHE CG C 138.6 0.14 1 78 . 9 PHE CD1 C 130.3 0.14 1 79 . 9 PHE CD2 C 130.3 0.14 1 80 . 9 PHE CE1 C 130.0 0.14 1 81 . 9 PHE CE2 C 130.0 0.14 1 82 . 9 PHE CZ C 127.6 0.14 1 83 . 10 TYR H H 9.51 0.005 1 84 . 10 TYR HA H 4.89 0.005 1 85 . 10 TYR HB2 H 2.98 0.005 1 86 . 10 TYR HB3 H 2.98 0.005 1 87 . 10 TYR HD1 H 6.95 0.005 1 88 . 10 TYR HD2 H 6.95 0.005 1 89 . 10 TYR HE1 H 6.69 0.005 1 90 . 10 TYR HE2 H 6.69 0.005 1 91 . 10 TYR CA C 55.5 0.14 1 92 . 10 TYR CB C 39.1 0.14 1 93 . 10 TYR CG C 127.9 0.14 1 94 . 10 TYR CD1 C 131.4 0.14 1 95 . 10 TYR CD2 C 131.4 0.14 1 96 . 10 TYR CE1 C 116.1 0.14 1 97 . 10 TYR CE2 C 116.1 0.14 1 98 . 10 TYR CZ C 157.0 0.14 1 99 . 11 GLY H H 8.62 0.005 1 100 . 11 GLY HA2 H 3.82 0.005 1 101 . 11 GLY HA3 H 3.82 0.005 1 102 . 11 GLY CA C 43.6 0.14 1 103 . 12 GLY H H 7.96 0.005 1 104 . 12 GLY HA2 H 4.31 0.005 1 105 . 12 GLY HA3 H 3.53 0.005 1 106 . 12 GLY CA C 43.8 0.14 1 107 . 13 GLY H H 9.00 0.005 1 108 . 13 GLY HA2 H 4.22 0.005 1 109 . 13 GLY HA3 H 3.88 0.005 1 110 . 13 GLY CA C 45.3 0.14 1 111 . 14 ALA H H 8.56 0.005 1 112 . 14 ALA HA H 4.67 0.005 1 113 . 14 ALA HB H 1.31 0.005 1 114 . 14 ALA CA C 49.1 0.14 1 115 . 14 ALA CB C 18.1 0.14 1 116 . 15 GLY H H 7.77 0.005 1 117 . 15 GLY HA2 H 3.51 0.005 1 118 . 15 GLY HA3 H 4.05 0.005 1 119 . 15 GLY CA C 43.4 0.14 1 120 . 16 HIS H H 7.48 0.005 1 121 . 16 HIS HA H 4.67 0.005 1 122 . 16 HIS HB2 H 2.91 0.005 1 123 . 16 HIS HB3 H 3.26 0.005 1 124 . 16 HIS HD1 H 8.70 0.005 1 125 . 16 HIS HD2 H 7.34 0.005 1 126 . 16 HIS CA C 54.7 0.14 1 127 . 16 HIS CB C 29.6 0.14 1 128 . 16 HIS CG C 131.2 0.14 1 129 . 16 HIS CD2 C 118.3 0.14 1 130 . 16 HIS CE1 C 134.4 0.14 1 131 . 17 VAL H H 8.75 0.005 1 132 . 17 VAL HA H 4.69 0.005 1 133 . 17 VAL HB H 1.77 0.005 1 134 . 17 VAL HG1 H 1.10 0.005 1 135 . 17 VAL HG2 H 0.86 0.005 1 136 . 17 VAL CA C 57.8 0.14 1 137 . 17 VAL CB C 31.9 0.14 1 138 . 17 VAL CG1 C 19.5 0.14 1 139 . 17 VAL CG2 C 19.1 0.14 1 140 . 18 PRO HA H 4.20 0.005 1 141 . 18 PRO HB2 H 1.69 0.005 1 142 . 18 PRO HB3 H 1.80 0.005 1 143 . 18 PRO HG2 H 2.25 0.005 1 144 . 18 PRO HG3 H 1.99 0.005 1 145 . 18 PRO HD2 H 3.82 0.005 1 146 . 18 PRO HD3 H 4.14 0.005 1 147 . 18 PRO CA C 62.0 0.14 1 148 . 18 PRO CB C 31.0 0.14 1 149 . 18 PRO CG C 26.6 0.14 1 150 . 18 PRO CD C 49.2 0.14 1 151 . 19 GLU H H 8.35 0.005 1 152 . 19 GLU HA H 4.40 0.005 1 153 . 19 GLU HB2 H 1.70 0.005 2 154 . 19 GLU HB3 H 1.67 0.005 2 155 . 19 GLU HG2 H 1.95 0.005 2 156 . 19 GLU HG3 H 1.83 0.005 2 157 . 19 GLU CA C 53.8 0.14 1 158 . 19 GLU CB C 28.0 0.14 1 159 . 19 GLU CG C 33.4 0.14 1 160 . 20 TYR H H 7.34 0.005 1 161 . 20 TYR HA H 4.56 0.005 1 162 . 20 TYR HB2 H 2.63 0.005 1 163 . 20 TYR HB3 H 2.86 0.005 1 164 . 20 TYR HD1 H 6.93 0.005 1 165 . 20 TYR HD2 H 6.93 0.005 1 166 . 20 TYR HE1 H 6.58 0.005 1 167 . 20 TYR HE2 H 6.58 0.005 1 168 . 20 TYR CA C 55.7 0.14 1 169 . 20 TYR CB C 38.8 0.14 1 170 . 20 TYR CG C 128.2 0.14 1 171 . 20 TYR CD1 C 131.1 0.14 1 172 . 20 TYR CD2 C 131.1 0.14 1 173 . 20 TYR CE1 C 115.8 0.14 1 174 . 20 TYR CE2 C 115.8 0.14 1 175 . 20 TYR CZ C 157.0 0.14 1 176 . 21 PHE H H 8.37 0.005 1 177 . 21 PHE HA H 4.88 0.005 1 178 . 21 PHE HB2 H 2.73 0.005 1 179 . 21 PHE HB3 H 2.92 0.005 1 180 . 21 PHE HD1 H 7.06 0.005 1 181 . 21 PHE HD2 H 7.06 0.005 1 182 . 21 PHE HE1 H 7.16 0.005 1 183 . 21 PHE HE2 H 7.16 0.005 1 184 . 21 PHE HZ H 7.06 0.005 1 185 . 21 PHE CA C 55.4 0.14 1 186 . 21 PHE CB C 39.7 0.14 1 187 . 21 PHE CG C 137.9 0.14 1 188 . 21 PHE CD1 C 128.6 0.14 1 189 . 21 PHE CD2 C 128.6 0.14 1 190 . 21 PHE CE1 C 129.0 0.14 1 191 . 21 PHE CE2 C 129.0 0.14 1 192 . 21 PHE CZ C 127.2 0.14 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants_set_1 _Saveframe_category coupling_constants _Details . loop_ _Experiment_label '1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Spectrometer_frequency_1H . _Mol_system_component_name 'microcin J25' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 1 VAL H 1 VAL HA 8.1 . . 0.2 2 3JHNHA 2 GLY H 2 GLY HA 12.8 . . 0.8 3 3JHNHA 3 ILE H 3 ILE HA 8.4 . . 0.2 4 3JHNHA 4 GLY H 4 GLY HA 6.3 . . 0.2 5 3JHNHA 5 THR H 5 THR HA 7.0 . . 0.2 6 3JHNHA 7 ILE H 7 ILE HA 9.5 . . 0.2 7 3JHNHA 8 SER H 8 SER HA 6.5 . . 0.2 8 3JHNHA 9 PHE H 9 PHE HA 10.5 . . 0.2 9 3JHNHA 10 TYR H 10 TYR HA 7.7 . . 0.2 10 3JHNHA 11 GLY H 11 GLY HA 5.6 . . 0.2 11 3JHNHA 12 GLY H 12 GLY HA 4.6 . . 0.2 12 3JHNHA 13 GLY H 13 GLY HA 6.7 . . 0.2 13 3JHNHA 14 ALA H 14 ALA HA 8.5 . . 0.2 14 3JHNHA 15 GLY H 15 GLY HA 1.8 . . 0.2 15 3JHNHA 16 HIS H 16 HIS HA 9.9 . . 0.2 16 3JHNHA 17 VAL H 17 VAL HA 9.2 . . 0.2 17 3JHNHA 19 GLU H 19 GLU HA 9.1 . . 0.2 18 3JHNHA 21 PHE H 21 PHE HA 7.8 . . 0.2 19 3JHAHB 1 VAL HA 1 VAL HB 8.6 . . 0.8 20 3JHAHB 3 ILE HA 3 ILE HB 8.2 . . 0.8 21 3JHAHB 5 THR HA 5 THR HB 7.7 . . 0.8 22 3JHAHB 7 ILE HA 7 ILE HB 6.0 . . 0.8 23 3JHAHB 8 SER HA 8 SER HB2 4.9 . . 0.8 24 3JHAHB 8 SER HA 8 SER HB3 4.8 . . 0.8 25 3JHAHB 16 HIS HA 16 HIS HB2 10.5 . . 0.8 26 3JHAHB 16 HIS HA 16 HIS HB3 4.9 . . 0.8 27 3JHAHB 17 VAL HA 17 VAL HB 9.7 . . 0.8 28 3JHAHB 20 TYR HA 20 TYR HB2 8.2 . . 0.8 29 3JHAHB 20 TYR HA 20 TYR HB3 6.6 . . 0.8 30 3JHAHB 21 PHE HA 21 PHE HB2 12.0 . . 0.8 31 3JHAHB 21 PHE HA 21 PHE HB3 5.4 . . 0.8 stop_ save_