data_25670 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of Enterocin HF, an Antilisterial Bacteriocin Produced by Enterococcus faecium M3K31 ; _BMRB_accession_number 25670 _BMRB_flat_file_name bmr25670.str _Entry_type original _Submission_date 2015-06-21 _Accession_date 2015-06-21 _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 Arbulu Sara . . 2 Lohans Christopher T. . 3 Cintas Luis M. . 4 Herranz Carmen . . 5 'van Belkum' Marco J. . 6 Vederas John C. . 7 Hernandez Pablo E. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 203 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-08-12 update BMRB 'update entry citation' 2015-11-23 original author 'original release' stop_ _Original_release_date 2015-11-23 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution Structure of Enterocin HF, a Highly Active Antilisterial Bacteriocin Produced by Enterococcus faecium M3K31 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26585399 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Arbulu Sara . . 2 Lohans Christopher T. . 3 Cintas Luis M. . 4 Herranz Carmen . . 5 'van Belkum' Marco J. . 6 Vederas John C. . 7 Hernandez Pablo E. . stop_ _Journal_abbreviation 'J. Agric. Food Chem.' _Journal_name_full 'Journal of Agricultural and Food Chemistry' _Journal_volume 63 _Journal_issue 49 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 10689 _Page_last 10695 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Enterocin HF' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 4336.942 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 43 _Mol_residue_sequence ; KYYGNGVSCNKKGCSVDWGK AIGIIGNNAAANLTTGGKAG WKG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 LYS 2 2 TYR 3 3 TYR 4 4 GLY 5 5 ASN 6 6 GLY 7 7 VAL 8 8 SER 9 9 CYS 10 10 ASN 11 11 LYS 12 12 LYS 13 13 GLY 14 14 CYS 15 15 SER 16 16 VAL 17 17 ASP 18 18 TRP 19 19 GLY 20 20 LYS 21 21 ALA 22 22 ILE 23 23 GLY 24 24 ILE 25 25 ILE 26 26 GLY 27 27 ASN 28 28 ASN 29 29 ALA 30 30 ALA 31 31 ALA 32 32 ASN 33 33 LEU 34 34 THR 35 35 THR 36 36 GLY 37 37 GLY 38 38 LYS 39 39 ALA 40 40 GLY 41 41 TRP 42 42 LYS 43 43 GLY 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 _Strain $entity firmicutes 1352 Bacteria . Enterococcus faecium M3K31 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 'purified from the natural source' . Enterococcus faecium M3K31 'Not applicable' 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 $entity 0.76 mM 'natural abundance' TFE 50 % d2-TFE DSS 0.01 % 'natural abundance' H2O 50 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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 pressure 1 . atm temperature 273 . 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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-1H TOCSY' '2D 1H-1H NOESY' 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 entity _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 3.9610 0.02 1 2 1 1 LYS HB2 H 1.8560 0.02 1 3 1 1 LYS HB3 H 1.8100 0.02 1 4 1 1 LYS HG2 H 1.3030 0.02 1 5 1 1 LYS HG3 H 1.2250 0.02 1 6 1 1 LYS HD3 H 1.6790 0.02 1 7 1 1 LYS HE2 H 2.9340 0.02 1 8 2 2 TYR H H 8.5940 0.02 1 9 2 2 TYR HB2 H 3.0210 0.02 1 10 2 2 TYR HB3 H 2.9440 0.02 1 11 2 2 TYR HD1 H 7.1610 0.02 1 12 2 2 TYR HD2 H 7.1600 0.02 1 13 2 2 TYR HE1 H 6.8160 0.02 1 14 2 2 TYR HE2 H 6.8170 0.02 1 15 3 3 TYR H H 8.2840 0.02 1 16 3 3 TYR HA H 4.5330 0.02 1 17 3 3 TYR HB2 H 3.0970 0.02 1 18 3 3 TYR HB3 H 2.7540 0.02 1 19 3 3 TYR HD1 H 7.1120 0.02 1 20 3 3 TYR HD2 H 7.1080 0.02 1 21 3 3 TYR HE1 H 6.7990 0.02 1 22 3 3 TYR HE2 H 6.8020 0.02 1 23 4 4 GLY H H 6.9580 0.02 1 24 4 4 GLY HA2 H 4.0350 0.02 1 25 4 4 GLY HA3 H 3.7480 0.02 1 26 5 5 ASN H H 8.3480 0.02 1 27 5 5 ASN HA H 4.6970 0.02 1 28 5 5 ASN HB2 H 2.8740 0.02 1 29 5 5 ASN HB3 H 2.8740 0.02 1 30 5 5 ASN HD21 H 7.4360 0.02 1 31 5 5 ASN HD22 H 6.7360 0.02 1 32 6 6 GLY H H 8.3580 0.02 1 33 6 6 GLY HA2 H 4.0400 0.02 1 34 6 6 GLY HA3 H 3.8430 0.02 1 35 7 7 VAL H H 7.7680 0.02 1 36 7 7 VAL HA H 4.4250 0.02 1 37 7 7 VAL HB H 2.0640 0.02 1 38 7 7 VAL HG1 H 0.8910 0.02 1 39 7 7 VAL HG2 H 0.8910 0.02 1 40 8 8 SER H H 8.5480 0.02 1 41 8 8 SER HA H 4.9290 0.02 1 42 8 8 SER HB2 H 3.8330 0.02 1 43 8 8 SER HB3 H 3.8330 0.02 1 44 9 9 CYS H H 8.6000 0.02 1 45 9 9 CYS HA H 5.4070 0.02 1 46 9 9 CYS HB2 H 3.0640 0.02 1 47 9 9 CYS HB3 H 3.0640 0.02 1 48 10 10 ASN H H 8.8970 0.02 1 49 10 10 ASN HA H 4.8250 0.02 1 50 10 10 ASN HB2 H 3.2850 0.02 1 51 10 10 ASN HB3 H 2.9820 0.02 1 52 10 10 ASN HD21 H 7.5460 0.02 1 53 10 10 ASN HD22 H 6.6450 0.02 1 54 11 11 LYS H H 8.1720 0.02 1 55 11 11 LYS HA H 4.2100 0.02 1 56 11 11 LYS HB2 H 1.9100 0.02 1 57 11 11 LYS HB3 H 1.8490 0.02 1 58 11 11 LYS HG2 H 1.5470 0.02 1 59 11 11 LYS HD2 H 1.7630 0.02 1 60 11 11 LYS HE2 H 3.0500 0.02 1 61 12 12 LYS H H 8.2620 0.02 1 62 12 12 LYS HA H 4.3440 0.02 1 63 12 12 LYS HB2 H 1.9730 0.02 1 64 12 12 LYS HB3 H 1.8510 0.02 1 65 12 12 LYS HG2 H 1.4980 0.02 1 66 12 12 LYS HD2 H 1.7240 0.02 1 67 12 12 LYS HE2 H 3.0130 0.02 1 68 13 13 GLY H H 7.9600 0.02 1 69 13 13 GLY HA2 H 4.4430 0.02 1 70 13 13 GLY HA3 H 3.9300 0.02 1 71 14 14 CYS H H 8.2960 0.02 1 72 14 14 CYS HA H 5.4490 0.02 1 73 14 14 CYS HB2 H 3.0120 0.02 1 74 14 14 CYS HB3 H 2.9440 0.02 1 75 15 15 SER H H 8.8530 0.02 1 76 15 15 SER HA H 4.6280 0.02 1 77 15 15 SER HB2 H 3.8750 0.02 1 78 15 15 SER HB3 H 3.8140 0.02 1 79 16 16 VAL H H 7.9870 0.02 1 80 16 16 VAL HA H 4.2400 0.02 1 81 16 16 VAL HB H 1.6410 0.02 1 82 16 16 VAL HG1 H 0.7560 0.02 1 83 16 16 VAL HG2 H 0.4430 0.02 1 84 17 17 ASP H H 8.3970 0.02 1 85 17 17 ASP HB2 H 2.9230 0.02 1 86 17 17 ASP HB3 H 2.6830 0.02 1 87 18 18 TRP H H 8.0130 0.02 1 88 18 18 TRP HA H 4.4880 0.02 1 89 18 18 TRP HB2 H 3.3850 0.02 1 90 18 18 TRP HB3 H 3.2480 0.02 1 91 18 18 TRP HD1 H 7.2980 0.02 1 92 18 18 TRP HE1 H 9.8580 0.02 1 93 18 18 TRP HE3 H 7.5460 0.02 1 94 18 18 TRP HZ2 H 7.4470 0.02 1 95 18 18 TRP HZ3 H 7.0780 0.02 1 96 18 18 TRP HH2 H 7.1870 0.02 1 97 19 19 GLY H H 8.3250 0.02 1 98 19 19 GLY HA2 H 3.9010 0.02 1 99 19 19 GLY HA3 H 3.8110 0.02 1 100 20 20 LYS H H 7.7000 0.02 1 101 20 20 LYS HA H 4.2630 0.02 1 102 20 20 LYS HB2 H 1.8290 0.02 1 103 20 20 LYS HB3 H 1.8850 0.02 1 104 20 20 LYS HG2 H 1.5150 0.02 1 105 20 20 LYS HG3 H 1.4220 0.02 1 106 20 20 LYS HD2 H 1.7050 0.02 1 107 20 20 LYS HE2 H 2.9900 0.02 1 108 21 21 ALA H H 7.9920 0.02 1 109 21 21 ALA HA H 4.2100 0.02 1 110 21 21 ALA HB H 1.4640 0.02 1 111 22 22 ILE H H 7.9720 0.02 1 112 22 22 ILE HA H 4.0270 0.02 1 113 22 22 ILE HB H 1.9100 0.02 1 114 22 22 ILE HG12 H 1.5580 0.02 1 115 22 22 ILE HG13 H 1.2800 0.02 1 116 22 22 ILE HG2 H 0.9290 0.02 1 117 22 22 ILE HD1 H 0.8760 0.02 1 118 23 23 GLY H H 7.9140 0.02 1 119 23 23 GLY HA2 H 3.9290 0.02 1 120 23 23 GLY HA3 H 3.9290 0.02 1 121 24 24 ILE H H 7.7600 0.02 1 122 24 24 ILE HA H 4.0650 0.02 1 123 24 24 ILE HB H 1.9740 0.02 1 124 24 24 ILE HG12 H 1.6320 0.02 1 125 24 24 ILE HG13 H 1.1900 0.02 1 126 24 24 ILE HG2 H 0.9360 0.02 1 127 24 24 ILE HD1 H 0.8740 0.02 1 128 25 25 ILE H H 8.0630 0.02 1 129 25 25 ILE HA H 3.9950 0.02 1 130 25 25 ILE HB H 1.9180 0.02 1 131 25 25 ILE HG12 H 1.6420 0.02 1 132 25 25 ILE HG13 H 1.2020 0.02 1 133 25 25 ILE HG2 H 0.9510 0.02 1 134 25 25 ILE HD1 H 0.8700 0.02 1 135 26 26 GLY H H 8.3610 0.02 1 136 26 26 GLY HA2 H 3.9510 0.02 1 137 26 26 GLY HA3 H 3.9490 0.02 1 138 27 27 ASN H H 8.0640 0.02 1 139 27 27 ASN HA H 4.6770 0.02 1 140 27 27 ASN HB2 H 2.8610 0.02 1 141 27 27 ASN HB3 H 2.8610 0.02 1 142 27 27 ASN HD21 H 7.5100 0.02 1 143 27 27 ASN HD22 H 6.7410 0.02 1 144 28 28 ASN H H 8.2890 0.02 1 145 28 28 ASN HA H 4.6290 0.02 1 146 28 28 ASN HB2 H 2.8470 0.02 1 147 28 28 ASN HB3 H 2.8470 0.02 1 148 28 28 ASN HD21 H 7.4880 0.02 1 149 28 28 ASN HD22 H 6.7610 0.02 1 150 29 29 ALA H H 8.3480 0.02 1 151 29 29 ALA HA H 4.2150 0.02 1 152 29 29 ALA HB H 1.5010 0.02 1 153 30 30 ALA H H 8.0800 0.02 1 154 30 30 ALA HA H 4.1840 0.02 1 155 30 30 ALA HB H 1.4870 0.02 1 156 31 31 ALA H H 7.9670 0.02 1 157 31 31 ALA HA H 4.1820 0.02 1 158 31 31 ALA HB H 1.4720 0.02 1 159 32 32 ASN H H 8.0580 0.02 1 160 32 32 ASN HA H 4.6070 0.02 1 161 32 32 ASN HB2 H 2.8340 0.02 1 162 32 32 ASN HB3 H 2.8340 0.02 1 163 32 32 ASN HD21 H 7.3850 0.02 1 164 32 32 ASN HD22 H 6.8160 0.02 1 165 33 33 LEU H H 8.1720 0.02 1 166 33 33 LEU HA H 4.3220 0.02 1 167 33 33 LEU HB2 H 1.8460 0.02 1 168 33 33 LEU HB3 H 1.7610 0.02 1 169 33 33 LEU HG H 1.6620 0.02 1 170 33 33 LEU HD1 H 0.9350 0.02 1 171 33 33 LEU HD2 H 0.9020 0.02 1 172 34 34 THR H H 7.9900 0.02 1 173 34 34 THR HA H 4.3550 0.02 1 174 34 34 THR HB H 4.3630 0.02 1 175 34 34 THR HG2 H 1.2920 0.02 1 176 35 35 THR H H 7.8300 0.02 1 177 35 35 THR HA H 4.4080 0.02 1 178 35 35 THR HG2 H 1.2830 0.02 1 179 36 36 GLY H H 8.1750 0.02 1 180 36 36 GLY HA2 H 3.9870 0.02 1 181 36 36 GLY HA3 H 3.9870 0.02 1 182 37 37 GLY H H 8.3220 0.02 1 183 37 37 GLY HA2 H 4.0150 0.02 1 184 37 37 GLY HA3 H 3.9270 0.02 1 185 39 39 ALA H H 8.1300 0.02 1 186 39 39 ALA HA H 4.3210 0.02 1 187 39 39 ALA HB H 1.3760 0.02 1 188 40 40 GLY H H 8.1560 0.02 1 189 40 40 GLY HA2 H 3.9970 0.02 1 190 40 40 GLY HA3 H 3.9350 0.02 1 191 41 41 TRP H H 7.9300 0.02 1 192 41 41 TRP HA H 4.6600 0.02 1 193 41 41 TRP HB2 H 3.3060 0.02 1 194 41 41 TRP HB3 H 3.3070 0.02 1 195 41 41 TRP HD1 H 7.2550 0.02 1 196 41 41 TRP HE1 H 10.0170 0.02 1 197 41 41 TRP HE3 H 7.6370 0.02 1 198 41 41 TRP HZ2 H 7.4890 0.02 1 199 41 41 TRP HZ3 H 7.1600 0.02 1 200 41 41 TRP HH2 H 7.2420 0.02 1 201 43 43 GLY H H 7.1030 0.02 1 202 43 43 GLY HA2 H 3.7360 0.02 1 203 43 43 GLY HA3 H 3.6260 0.02 1 stop_ save_