data_4506 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of carnobacteriocin B2 ; _BMRB_accession_number 4506 _BMRB_flat_file_name bmr4506.str _Entry_type original _Submission_date 1999-10-08 _Accession_date 1999-12-06 _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 Wang Y. . . 2 Henz M. E. . 3 Gallagher N. L.F. . 4 Chai S. . . 5 Yan L. Z. . 6 Gibbs A. C. . 7 Stiles M. E. . 8 Wishart D. S. . 9 Vederas J. C. . 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" 163 "coupling constants" 8 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2000-10-02 original author . stop_ _Original_release_date 2000-10-02 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of carnobacteriocin B2 and implications for structure-activity relationships among type IIa bacteriocins from lactic acid bacteria ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 20039867 _PubMed_ID 10569926 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wang Y. . . 2 Henz M. E. . 3 Gallagher N. L.F. . 4 Chai S. . . 5 Yan L. Z. . 6 Gibbs A. C. . 7 Stiles M. E. . 8 Wishart D. S. . 9 Vederas J. C. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 47 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 15438 _Page_last 15447 _Year 1999 _Details . loop_ _Keyword 'antimicrobial peptide' bacteriocin helix stop_ save_ ################################## # Molecular system description # ################################## save_system_CARNOBACTERIOCIN _Saveframe_category molecular_system _Mol_system_name 'type IIA bacteriocin carnobacteriocin B2' _Abbreviation_common 'carnobacteriocin B2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'carnobacteriocin B2' $CARNOBACTERIOCIN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_CARNOBACTERIOCIN _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'type IIA bacteriocin carnobacteriocin B2' _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 48 _Mol_residue_sequence ; VNYGNGVSCSKTKCSVNWGQ AFQERYTAGINSFVSGVASG AGSIGRRP ; loop_ _Residue_seq_code _Residue_label 1 VAL 2 ASN 3 TYR 4 GLY 5 ASN 6 GLY 7 VAL 8 SER 9 CYS 10 SER 11 LYS 12 THR 13 LYS 14 CYS 15 SER 16 VAL 17 ASN 18 TRP 19 GLY 20 GLN 21 ALA 22 PHE 23 GLN 24 GLU 25 ARG 26 TYR 27 THR 28 ALA 29 GLY 30 ILE 31 ASN 32 SER 33 PHE 34 VAL 35 SER 36 GLY 37 VAL 38 ALA 39 SER 40 GLY 41 ALA 42 GLY 43 SER 44 ILE 45 GLY 46 ARG 47 ARG 48 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-24 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 PDB 1CW5 "Solution Structure Of Carnobacteriocin B2" 97.92 48 100.00 100.00 7.83e-24 PDB 1RY3 "Nmr Solution Structure Of The Precursor For Carnobacteriocin B2, An Antimicrobial Peptide From Carnobacterium Piscicola" 95.83 64 100.00 100.00 6.70e-23 GB AAA72431 "carnobacteriocin B2 [Carnobacterium maltaromaticum]" 100.00 66 100.00 100.00 5.77e-25 GB AAB18989 "putative carnocin CP52 [Carnobacterium maltaromaticum]" 100.00 66 100.00 100.00 5.77e-25 GB AAB81310 "carnobacteriocin B2 [Carnobacterium maltaromaticum]" 100.00 66 100.00 100.00 5.77e-25 GB KRN88146 "hypothetical protein IV75_GL002031 [Carnobacterium maltaromaticum]" 100.00 66 97.92 97.92 9.30e-24 REF WP_056998602 "hypothetical protein [Carnobacterium maltaromaticum]" 100.00 66 97.92 97.92 9.30e-24 SP P38580 "RecName: Full=Bacteriocin carnobacteriocin B2; AltName: Full=Carnocin CP52; Flags: Precursor" 100.00 66 100.00 100.00 5.77e-25 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CARNOBACTERIOCIN 'Carnobacterium piscicola' 2751 Bacteria . Carnobacterium piscicola 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 $CARNOBACTERIOCIN 'purified from natural source' . . . . . $CARNOBACTERIOCIN 'recombinant technology' . . . . . 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 $CARNOBACTERIOCIN 5 mg . TFE-D3 700 uL . stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version 3.85 loop_ _Task 'structure solution' stop_ _Details BRUNGER save_ save_VNMR _Saveframe_category software _Name VNMR _Version 5.1 loop_ _Task processing stop_ _Details VARIAN save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity _Field_strength 500 _Details . save_ save_NMR_spectrometer2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_1 save_ save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name NMR_applied_experiment _BMRB_pulse_sequence_accession_number . _Details '2D NOESY' save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 2.8 . n/a temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $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_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference_one _Mol_system_component_name 'carnobacteriocin B2' _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 HA H 3.68 . 1 2 . 1 VAL HB H 2.07 . 1 3 . 2 ASN HA H 5.03 . 1 4 . 2 ASN HB3 H 2.89 . 1 5 . 2 ASN HB2 H 2.73 . 1 6 . 3 TYR HA H 4.60 . 1 7 . 3 TYR HB3 H 3.15 . 1 8 . 3 TYR HB2 H 3.05 . 1 9 . 3 TYR HD1 H 7.09 . 1 10 . 3 TYR HD2 H 7.09 . 1 11 . 3 TYR HE1 H 6.77 . 1 12 . 3 TYR HE2 H 6.77 . 1 13 . 4 GLY HA3 H 3.95 . 1 14 . 4 GLY HA2 H 3.87 . 1 15 . 5 ASN HA H 4.71 . 1 16 . 5 ASN HB3 H 3.03 . 1 17 . 5 ASN HB2 H 2.82 . 1 18 . 6 GLY HA3 H 4.10 . 1 19 . 6 GLY HA2 H 3.79 . 1 20 . 7 VAL HA H 4.16 . 1 21 . 7 VAL HB H 2.21 . 1 22 . 7 VAL HG1 H 1.00 . 2 23 . 7 VAL HG2 H 0.98 . 2 24 . 8 SER HA H 4.20 . 1 25 . 8 SER HB3 H 4.04 . 1 26 . 8 SER HB2 H 3.82 . 1 27 . 9 CYS HA H 4.82 . 1 28 . 9 CYS HB3 H 2.90 . 1 29 . 9 CYS HB2 H 2.75 . 1 30 . 10 SER HA H 4.56 . 1 31 . 10 SER HB3 H 4.22 . 1 32 . 10 SER HB2 H 3.98 . 1 33 . 11 LYS HA H 4.24 . 1 34 . 11 LYS HB3 H 1.99 . 1 35 . 11 LYS HB2 H 1.99 . 1 36 . 11 LYS HG3 H 1.52 . 1 37 . 11 LYS HG2 H 1.74 . 1 38 . 12 THR HA H 4.49 . 1 39 . 12 THR HB H 4.34 . 1 40 . 12 THR HG2 H 1.23 . 1 41 . 13 LYS HA H 4.42 . 1 42 . 13 LYS HB3 H 1.94 . 1 43 . 13 LYS HB2 H 1.94 . 1 44 . 14 CYS HA H 4.80 . 1 45 . 14 CYS HB3 H 3.68 . 1 46 . 14 CYS HB2 H 3.00 . 1 47 . 15 SER HA H 4.48 . 1 48 . 15 SER HB3 H 3.92 . 1 49 . 15 SER HB2 H 3.83 . 1 50 . 16 VAL HA H 4.18 . 1 51 . 16 VAL HB H 1.70 . 1 52 . 16 VAL HG1 H 0.84 . 2 53 . 16 VAL HG2 H 0.53 . 2 54 . 17 ASN HA H 4.75 . 1 55 . 17 ASN HB3 H 2.99 . 1 56 . 17 ASN HB2 H 2.74 . 1 57 . 18 TRP HA H 4.44 . 1 58 . 18 TRP HB3 H 3.38 . 1 59 . 18 TRP HB2 H 3.25 . 1 60 . 19 GLY HA3 H 3.95 . 1 61 . 19 GLY HA2 H 3.95 . 1 62 . 20 GLN HA H 4.16 . 1 63 . 20 GLN HB3 H 2.14 . 1 64 . 20 GLN HB2 H 2.14 . 1 65 . 20 GLN HG3 H 2.45 . 1 66 . 20 GLN HG2 H 2.37 . 1 67 . 21 ALA HA H 4.10 . 1 68 . 21 ALA HB H 1.51 . 1 69 . 22 PHE HA H 4.26 . 1 70 . 22 PHE HB3 H 3.21 . 1 71 . 22 PHE HB2 H 3.21 . 1 72 . 22 PHE HD1 H 7.15 . 1 73 . 22 PHE HD2 H 7.15 . 1 74 . 22 PHE HE1 H 7.24 . 1 75 . 22 PHE HE2 H 7.24 . 1 76 . 23 GLN HA H 4.03 . 1 77 . 23 GLN HB3 H 2.35 . 1 78 . 23 GLN HB2 H 2.28 . 1 79 . 23 GLN HG3 H 2.45 . 1 80 . 23 GLN HG2 H 2.37 . 1 81 . 24 GLU HA H 4.03 . 1 82 . 24 GLU HB3 H 2.35 . 1 83 . 24 GLU HB2 H 2.28 . 1 84 . 24 GLU HG3 H 2.75 . 1 85 . 24 GLU HG2 H 2.52 . 1 86 . 25 ARG HA H 4.04 . 1 87 . 25 ARG HB3 H 1.95 . 1 88 . 25 ARG HB2 H 1.95 . 1 89 . 26 TYR HA H 4.21 . 1 90 . 26 TYR HB3 H 2.97 . 1 91 . 26 TYR HB2 H 2.83 . 1 92 . 26 TYR HD1 H 7.03 . 1 93 . 26 TYR HD2 H 7.03 . 1 94 . 26 TYR HE1 H 6.97 . 1 95 . 26 TYR HE2 H 6.97 . 1 96 . 27 THR HA H 4.21 . 1 97 . 27 THR HB H 3.91 . 1 98 . 27 THR HG2 H 1.37 . 1 99 . 28 ALA HA H 4.21 . 1 100 . 28 ALA HB H 1.56 . 1 101 . 29 GLY HA3 H 3.98 . 1 102 . 29 GLY HA2 H 3.87 . 1 103 . 30 ILE HA H 3.95 . 1 104 . 31 ASN HA H 4.50 . 1 105 . 31 ASN HB3 H 2.91 . 1 106 . 31 ASN HB2 H 2.76 . 1 107 . 32 SER HA H 4.19 . 1 108 . 32 SER HB3 H 4.04 . 1 109 . 32 SER HB2 H 3.82 . 1 110 . 33 PHE HA H 4.38 . 1 111 . 33 PHE HB3 H 3.35 . 1 112 . 33 PHE HB2 H 3.30 . 1 113 . 33 PHE HD1 H 7.21 . 1 114 . 33 PHE HD2 H 7.21 . 1 115 . 33 PHE HE1 H 7.27 . 1 116 . 33 PHE HE2 H 7.27 . 1 117 . 34 VAL HA H 3.54 . 1 118 . 34 VAL HB H 2.05 . 1 119 . 34 VAL HG1 H 1.25 . 2 120 . 34 VAL HG2 H 1.03 . 2 121 . 35 SER HA H 4.19 . 1 122 . 35 SER HB3 H 4.05 . 1 123 . 35 SER HB2 H 3.97 . 1 124 . 36 GLY HA3 H 3.94 . 1 125 . 36 GLY HA2 H 3.81 . 1 126 . 37 VAL HA H 3.66 . 1 127 . 37 VAL HB H 2.05 . 1 128 . 37 VAL HG1 H 0.89 . 2 129 . 37 VAL HG2 H 0.73 . 2 130 . 38 ALA HA H 4.08 . 1 131 . 38 ALA HB H 1.48 . 1 132 . 39 SER HA H 4.33 . 1 133 . 39 SER HB3 H 4.10 . 1 134 . 39 SER HB2 H 4.03 . 1 135 . 40 GLY HA3 H 4.01 . 1 136 . 40 GLY HA2 H 4.01 . 1 137 . 41 ALA HA H 4.12 . 1 138 . 41 ALA HB H 1.46 . 1 139 . 42 GLY HA3 H 3.95 . 1 140 . 42 GLY HA2 H 3.85 . 1 141 . 43 SER HA H 4.41 . 1 142 . 43 SER HB3 H 4.04 . 1 143 . 43 SER HB2 H 3.92 . 1 144 . 44 ILE HA H 4.01 . 1 145 . 45 GLY HA3 H 4.00 . 1 146 . 45 GLY HA2 H 3.92 . 1 147 . 46 ARG HA H 4.43 . 1 148 . 46 ARG HB3 H 1.94 . 1 149 . 46 ARG HB2 H 1.81 . 1 150 . 46 ARG HG3 H 1.67 . 1 151 . 46 ARG HG2 H 1.63 . 1 152 . 47 ARG HA H 4.47 . 1 153 . 47 ARG HB3 H 1.93 . 1 154 . 47 ARG HB2 H 1.93 . 1 155 . 47 ARG HG3 H 1.79 . 1 156 . 47 ARG HG2 H 1.73 . 1 157 . 48 PRO HA H 4.47 . 1 158 . 48 PRO HB3 H 2.31 . 1 159 . 48 PRO HB2 H 2.05 . 1 160 . 48 PRO HG3 H 2.09 . 1 161 . 48 PRO HG2 H 2.09 . 1 162 . 48 PRO HD3 H 3.78 . 1 163 . 48 PRO HD2 H 3.64 . 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants_CARNOBACTERIOCIN _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name 'carnobacteriocin B2' _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 2 ASN H 2 ASN HA 6.7 . . 1.0 2 3JHNHA 3 TYR H 3 TYR HA 7.0 . . 1.0 3 3JHNHA 5 ASN H 5 ASN HA 6.5 . . 1.0 4 3JHNHA 7 VAL H 7 VAL HA 8.0 . . 1.0 5 3JHNHA 11 LYS H 11 LYS HA 6.5 . . 1.0 6 3JHNHA 12 THR H 12 THR HA 8.0 . . 1.0 7 3JHNHA 13 LYS H 13 LYS HA 7.0 . . 1.0 8 3JHNHA 16 VAL H 16 VAL HA 6.3 . . 1.0 stop_ save_