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_