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_