data_4507 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of Carnobacteriocin B2 and Implications for Structure- Activity Relationships Among Type IIa Bacteriocins from Lactic Acid Bacteria ; _BMRB_accession_number 4507 _BMRB_flat_file_name bmr4507.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 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 136 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2001-03-06 original BMRB . stop_ _Original_release_date 1999-12-06 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 . _PubMed_ID 10572140 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 38 _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 stop_ save_ ################################## # Molecular system description # ################################## save_system_BACT-IIA _Saveframe_category molecular_system _Mol_system_name 'Type IIa bacteriocin leucocin A' _Abbreviation_common BACT-IIA _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label BACT-IIA $BACT-IIA 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_BACT-IIA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Type IIA bacteriocin leucocin A' _Name_variant 'Type IIA' _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 37 _Mol_residue_sequence ; KYYGNGVHCTKSGCSVNWGE AFSAGVHRLANGGNGFW ; loop_ _Residue_seq_code _Residue_label 1 LYS 2 TYR 3 TYR 4 GLY 5 ASN 6 GLY 7 VAL 8 HIS 9 CYS 10 THR 11 LYS 12 SER 13 GLY 14 CYS 15 SER 16 VAL 17 ASN 18 TRP 19 GLY 20 GLU 21 ALA 22 PHE 23 SER 24 ALA 25 GLY 26 VAL 27 HIS 28 ARG 29 LEU 30 ALA 31 ASN 32 GLY 33 GLY 34 ASN 35 GLY 36 PHE 37 TRP stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 1CW6 'Refined Solution Structure Of Leucocin A' 100.00 37 100.00 100.00 8.14e-13 PDB 2LEU 'High Resolution 1h Nmr Study Of Leucocin A In 90% Aqueous Trifluoroethanol (Tfe) (0.1% Tfa), 18 Structures' 100.00 37 100.00 100.00 8.14e-13 PDB 3LEU ; High Resolution 1h Nmr Study Of Leucocin A In Dodecylphosphocholine Micelles, 19 Structures (1:40 Ratio Of Leucocin A:dpc) (0.1% Tfa) ; 100.00 37 100.00 100.00 8.14e-13 GenBank AAA68003 'leucocin A' 100.00 61 100.00 100.00 1.48e-13 GenBank AAC60488 'leucocin B-Ta11a [Leuconostoc carnosum]' 100.00 61 100.00 100.00 1.78e-13 SWISS-PROT P34034 'Bacteriocin leucocin-A precursor (Leucocin A-UAL 187) (Leu A)' 100.00 61 100.00 100.00 1.48e-13 SWISS-PROT Q53446 'Bacteriocin leucocin-B precursor (Leucocin B-Ta11a)' 100.00 61 100.00 100.00 1.78e-13 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $BACT-IIA 'Leuconostoc gelidum' 1244 Bacteria . Leuconostoc gelidum 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 $BACT-IIA 'recombinant technology' 'Leuconostoc gelidum' Leuconostoc gelidum 'UAL 187' . 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 $BACT-IIA 2 mM . TFE 90 % [U-2H] H2O 10 % . 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_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer VARIAN _Model UNITY _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . 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 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 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 '2D NOESY' stop_ 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 BACT-IIA _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 LYS HA H 3.97 0.1 1 2 . 1 LYS HB2 H 1.91 0.1 2 3 . 1 LYS HB3 H 1.87 0.1 2 4 . 1 LYS HG2 H 1.07 0.1 1 5 . 1 LYS HG3 H 1.07 0.1 1 6 . 1 LYS HD2 H 1.65 0.1 2 7 . 1 LYS HD3 H 1.28 0.1 2 8 . 1 LYS HE2 H 2.84 0.1 2 9 . 1 LYS HE3 H 2.77 0.1 2 10 . 2 TYR HA H 4.96 0.1 1 11 . 2 TYR HB2 H 2.86 0.1 1 12 . 2 TYR HB3 H 2.86 0.1 1 13 . 2 TYR HD1 H 6.54 0.1 1 14 . 2 TYR HD2 H 6.54 0.1 1 15 . 2 TYR HE1 H 6.53 0.1 1 16 . 2 TYR HE2 H 6.53 0.1 1 17 . 3 TYR HA H 4.42 0.1 1 18 . 3 TYR HB2 H 3.25 0.1 2 19 . 3 TYR HB3 H 2.45 0.1 2 20 . 3 TYR HD1 H 7.01 0.1 1 21 . 3 TYR HD2 H 7.01 0.1 1 22 . 3 TYR HE1 H 6.69 0.1 1 23 . 3 TYR HE2 H 6.69 0.1 1 24 . 4 GLY HA2 H 4.09 0.1 2 25 . 4 GLY HA3 H 3.31 0.1 2 26 . 5 ASN HA H 4.28 0.1 1 27 . 5 ASN HB2 H 2.94 0.1 2 28 . 5 ASN HB3 H 2.85 0.1 2 29 . 6 GLY HA2 H 4.41 0.1 2 30 . 6 GLY HA3 H 4.13 0.1 2 31 . 7 VAL HA H 4.39 0.1 1 32 . 7 VAL HB H 2.18 0.1 1 33 . 7 VAL HG1 H 0.92 0.1 1 34 . 7 VAL HG2 H 0.92 0.1 1 35 . 8 HIS HA H 5.53 0.1 1 36 . 8 HIS HB2 H 3.21 0.1 1 37 . 8 HIS HB3 H 3.21 0.1 1 38 . 9 CYS HA H 5.76 0.1 1 39 . 9 CYS HB2 H 3.15 0.1 2 40 . 9 CYS HB3 H 3.08 0.1 2 41 . 10 THR HA H 4.84 0.1 1 42 . 10 THR HB H 4.68 0.1 1 43 . 10 THR HG2 H 1.28 0.1 1 44 . 11 LYS HA H 4.21 0.1 1 45 . 11 LYS HB2 H 1.94 0.1 1 46 . 11 LYS HB3 H 1.94 0.1 1 47 . 11 LYS HG2 H 1.58 0.1 1 48 . 11 LYS HG3 H 1.58 0.1 1 49 . 11 LYS HD2 H 1.76 0.1 1 50 . 11 LYS HD3 H 1.76 0.1 1 51 . 11 LYS HE2 H 3.02 0.1 1 52 . 11 LYS HE3 H 3.02 0.1 1 53 . 12 SER HA H 4.56 0.1 1 54 . 12 SER HB2 H 3.97 0.1 2 55 . 12 SER HB3 H 3.83 0.1 2 56 . 14 CYS HA H 5.92 0.1 1 57 . 14 CYS HB2 H 2.92 0.1 1 58 . 14 CYS HB3 H 2.92 0.1 1 59 . 15 SER HA H 4.65 0.1 1 60 . 15 SER HB2 H 3.90 0.1 2 61 . 15 SER HB3 H 3.77 0.1 2 62 . 16 VAL HA H 4.60 0.1 1 63 . 16 VAL HB H 1.47 0.1 1 64 . 16 VAL HG1 H 0.75 0.1 2 65 . 16 VAL HG2 H 0.25 0.1 2 66 . 17 ASN HA H 4.83 0.1 1 67 . 17 ASN HB2 H 3.33 0.1 2 68 . 17 ASN HB3 H 2.69 0.1 2 69 . 18 TRP HA H 4.44 0.1 1 70 . 18 TRP HB2 H 3.43 0.1 2 71 . 18 TRP HB3 H 3.18 0.1 2 72 . 19 GLY HA2 H 3.96 0.1 1 73 . 19 GLY HA3 H 3.96 0.1 1 74 . 20 GLU HA H 4.12 0.1 1 75 . 20 GLU HB2 H 2.28 0.1 1 76 . 20 GLU HB3 H 2.28 0.1 1 77 . 20 GLU HG2 H 2.55 0.1 1 78 . 20 GLU HG3 H 2.55 0.1 1 79 . 21 ALA HA H 3.91 0.1 1 80 . 21 ALA HB H 1.53 0.1 1 81 . 22 PHE HA H 4.35 0.1 1 82 . 22 PHE HB2 H 3.17 0.1 1 83 . 22 PHE HB3 H 3.17 0.1 1 84 . 22 PHE HD1 H 7.24 0.1 1 85 . 22 PHE HD2 H 7.24 0.1 1 86 . 22 PHE HE1 H 7.30 0.1 1 87 . 22 PHE HE2 H 7.30 0.1 1 88 . 23 SER HA H 4.16 0.1 1 89 . 23 SER HB2 H 4.04 0.1 1 90 . 23 SER HB3 H 4.04 0.1 1 91 . 24 ALA HA H 4.17 0.1 1 92 . 24 ALA HB H 1.59 0.1 1 93 . 25 GLY HA2 H 3.90 0.1 2 94 . 25 GLY HA3 H 3.80 0.1 2 95 . 26 VAL HA H 3.65 0.1 1 96 . 26 VAL HB H 1.94 0.1 1 97 . 26 VAL HG1 H 0.78 0.1 2 98 . 26 VAL HG2 H 0.74 0.1 2 99 . 27 HIS HA H 4.17 0.1 1 100 . 27 HIS HB2 H 3.25 0.1 2 101 . 27 HIS HB3 H 3.12 0.1 2 102 . 28 ARG HA H 4.11 0.1 1 103 . 28 ARG HB2 H 2.04 0.1 2 104 . 28 ARG HB3 H 1.97 0.1 2 105 . 28 ARG HG2 H 1.82 0.1 2 106 . 28 ARG HG3 H 1.61 0.1 2 107 . 29 LEU HA H 4.13 0.1 1 108 . 29 LEU HB2 H 1.86 0.1 2 109 . 29 LEU HB3 H 1.77 0.1 2 110 . 29 LEU HG H 1.63 0.1 1 111 . 29 LEU HD1 H 0.89 0.1 1 112 . 29 LEU HD2 H 0.89 0.1 1 113 . 30 ALA HA H 4.18 0.1 1 114 . 30 ALA HB H 1.42 0.1 1 115 . 31 ASN HA H 4.81 0.1 1 116 . 31 ASN HB2 H 2.99 0.1 2 117 . 31 ASN HB3 H 2.81 0.1 2 118 . 32 GLY HA2 H 4.00 0.1 2 119 . 32 GLY HA3 H 3.90 0.1 2 120 . 33 GLY HA2 H 4.04 0.1 2 121 . 33 GLY HA3 H 3.78 0.1 2 122 . 34 ASN HA H 4.73 0.1 1 123 . 34 ASN HB2 H 2.83 0.1 2 124 . 34 ASN HB3 H 2.77 0.1 2 125 . 35 GLY HA2 H 3.85 0.1 2 126 . 35 GLY HA3 H 3.68 0.1 2 127 . 36 PHE HA H 4.57 0.1 1 128 . 36 PHE HB2 H 3.03 0.1 2 129 . 36 PHE HB3 H 2.90 0.1 2 130 . 36 PHE HD1 H 7.11 0.1 1 131 . 36 PHE HD2 H 7.11 0.1 1 132 . 36 PHE HE1 H 7.24 0.1 1 133 . 36 PHE HE2 H 7.24 0.1 1 134 . 37 TRP HA H 4.77 0.1 1 135 . 37 TRP HB2 H 3.38 0.1 2 136 . 37 TRP HB3 H 3.23 0.1 2 stop_ save_