data_19385
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
mu-PIIIA-2
;
_BMRB_accession_number 19385
_BMRB_flat_file_name bmr19385.str
_Entry_type original
_Submission_date 2013-07-23
_Accession_date 2013-07-23
_Entry_origination author
_NMR_STAR_version 2.1.1
_Experimental_method NMR
_Details 'conotoxin mu-PIIIA-2'
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Ohlenschlager Oliver . .
2 Tietze Alesia . .
3 Imhof Diana . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 141
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2013-08-14 original author .
stop_
loop_
_Related_BMRB_accession_number
_Relationship
19384 'conotoxin muPIIIA-1'
stop_
_Original_release_date 2013-08-14
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'Structurally diverse mu-conotoxin PIIIA isomers block sodium channel NaV 1.4'
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 22407516
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Tietze Alesia A. .
2 Tietze Daniel . .
3 Ohlenschlager Oliver A. .
4 Leipold Enrico . .
5 Ullrich Florian . .
6 Kuhl Toni . .
7 Mischo Andre . .
8 Buntkowsky Gert . .
9 Gorlach Matthias . .
10 Heinemann Stefan H. .
11 Imhof Diana . .
stop_
_Journal_abbreviation 'Angew. Chem. Int. Ed. Engl.'
_Journal_volume 51
_Journal_issue 17
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 4058
_Page_last 4061
_Year 2012
_Details .
loop_
_Keyword
conotoxin
NMR
'solution structure'
stop_
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name 'conotoxin muPIIIA-2'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'conotoxin muPIIIA-2' $conotoxin_muPIIIA-2
stop_
_System_molecular_weight 2603.1
_System_physical_state native
_System_oligomer_state ?
_System_paramagnetic no
_System_thiol_state .
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_conotoxin_muPIIIA-2
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common conotoxin_muPIIIA-2
_Molecular_mass 2603.1
_Mol_thiol_state 'all disulfide bound'
loop_
_Biological_function
;
Block of voltage gated sodium channels Nav1.4 (SCN4A)
mu-PIIIA-2 IC50 =103.2+/-9.9 nM
;
stop_
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 23
_Mol_residue_sequence
;
ERLCCGFXKSCRSRQCKXHR
CCX
;
loop_
_Residue_seq_code
_Residue_label
1 GLU 2 ARG 3 LEU 4 CYS 5 CYS
6 GLY 7 PHE 8 HYP 9 LYS 10 SER
11 CYS 12 ARG 13 SER 14 ARG 15 GLN
16 CYS 17 LYS 18 HYP 19 HIS 20 ARG
21 CYS 22 CYS 23 NH2
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2015-02-04
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
BMRB 19384 conotoxin_muPIIIA-1 91.30 23 100.00 100.00 3.70e-02
PDB 1R9I "Nmr Solution Structure Of Piiia Toxin, Nmr, 20 Structures" 86.96 22 100.00 100.00 1.38e-01
stop_
save_
######################
# Polymer residues #
######################
save_chem_comp_HYP
_Saveframe_category polymer_residue
_Mol_type 'L-PEPTIDE LINKING'
_Name_common 4-HYDROXYPROLINE
_BMRB_code HYP
_PDB_code HYP
_Standard_residue_derivative .
_Molecular_mass 131.130
_Mol_paramagnetic .
_Details .
loop_
_Atom_name
_PDB_atom_name
_Atom_type
_Atom_chirality
_Atom_charge
_Atom_oxidation_number
_Atom_unpaired_electrons
C C C . 0 . ?
CA CA C . 0 . ?
CB CB C . 0 . ?
CD CD C . 0 . ?
CG CG C . 0 . ?
H H H . 0 . ?
HA HA H . 0 . ?
HB2 HB2 H . 0 . ?
HB3 HB3 H . 0 . ?
HD1 HD1 H . 0 . ?
HD22 HD22 H . 0 . ?
HD23 HD23 H . 0 . ?
HG HG H . 0 . ?
HXT HXT H . 0 . ?
N N N . 0 . ?
O O O . 0 . ?
OD1 OD1 O . 0 . ?
OXT OXT O . 0 . ?
stop_
loop_
_Bond_order
_Bond_atom_one_atom_name
_Bond_atom_two_atom_name
_PDB_bond_atom_one_atom_name
_PDB_bond_atom_two_atom_name
SING N CA ? ?
SING N CD ? ?
SING N H ? ?
SING CA C ? ?
SING CA CB ? ?
SING CA HA ? ?
DOUB C O ? ?
SING C OXT ? ?
SING CB CG ? ?
SING CB HB2 ? ?
SING CB HB3 ? ?
SING CG CD ? ?
SING CG OD1 ? ?
SING CG HG ? ?
SING CD HD22 ? ?
SING CD HD23 ? ?
SING OD1 HD1 ? ?
SING OXT HXT ? ?
stop_
save_
save_chem_comp_NH2
_Saveframe_category polymer_residue
_Mol_type NON-POLYMER
_Name_common 'AMINO GROUP'
_BMRB_code NH2
_PDB_code NH2
_Standard_residue_derivative .
_Molecular_mass 16.023
_Mol_paramagnetic .
_Details .
loop_
_Atom_name
_PDB_atom_name
_Atom_type
_Atom_chirality
_Atom_charge
_Atom_oxidation_number
_Atom_unpaired_electrons
HN1 HN1 H . 0 . ?
HN2 HN2 H . 0 . ?
N N N . 0 . ?
stop_
loop_
_Bond_order
_Bond_atom_one_atom_name
_Bond_atom_two_atom_name
_PDB_bond_atom_one_atom_name
_PDB_bond_atom_two_atom_name
SING N HN1 ? ?
SING N HN2 ? ?
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$conotoxin_muPIIIA-2 'Conus purpurascens' 41690 Eukaryota Metazoa Conus purpurascens
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
$conotoxin_muPIIIA-2 'chemical synthesis' . . . . n.a.
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
$conotoxin_muPIIIA-2 0.9 mM 'natural abundance'
H2O 90 % 'natural abundance'
D2O 10 % 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_TOPSPIN
_Saveframe_category software
_Name TOPSPIN
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Bruker Biospin' . .
stop_
loop_
_Task
collection
stop_
_Details .
save_
save_XEASY
_Saveframe_category software
_Name XEASY
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Bartels et al.' . .
stop_
loop_
_Task
'chemical shift assignment'
'data analysis'
stop_
_Details .
save_
save_CYANA
_Saveframe_category software
_Name CYANA
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Guntert, Mumenthaler and Wuthrich' . .
stop_
loop_
_Task
'structure solution'
stop_
_Details .
save_
save_OPAL
_Saveframe_category software
_Name OPAL
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Luginbuhl, Guntert, Billeter and Wuthrich' . .
stop_
loop_
_Task
refinement
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model Avance
_Field_strength 750
_Details .
save_
save_spectrometer_2
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model Avance
_Field_strength 600
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_2D_DQF-COSY_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D DQF-COSY'
_Sample_label $sample_1
save_
save_2D_1H-1H_TOCSY_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H TOCSY'
_Sample_label $sample_1
save_
save_2D_1H-13C_HSQC_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C HSQC'
_Sample_label $sample_1
save_
save_2D_1H-1H_NOESY_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H NOESY'
_Sample_label $sample_1
save_
save_NMR_spectrometer_expt
_Saveframe_category NMR_applied_experiment
_Experiment_name .
_BMRB_pulse_sequence_accession_number .
_Details .
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
temperature 293 . K
pH 7 . pH
pressure 1 . atm
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 DQF-COSY'
'2D 1H-1H TOCSY'
'2D 1H-13C HSQC'
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 'conotoxin muPIIIA-2'
_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 GLU H H 7.990 0.025 1
2 1 1 GLU HA H 4.550 0.025 1
3 1 1 GLU HB2 H 2.980 0.025 2
4 1 1 GLU HB3 H 3.110 0.025 2
5 1 1 GLU HG2 H 4.280 0.025 2
6 1 1 GLU HG3 H 4.280 0.025 2
7 2 2 ARG H H 8.347 0.025 1
8 2 2 ARG HA H 4.170 0.025 1
9 2 2 ARG HB3 H 1.648 0.025 2
10 2 2 ARG HB2 H 1.648 0.025 2
11 2 2 ARG HG3 H 1.520 0.025 2
12 2 2 ARG HG2 H 1.520 0.025 2
13 2 2 ARG HD2 H 2.996 0.025 2
14 2 2 ARG HD3 H 2.996 0.025 2
15 2 2 ARG HH11 H 7.040 0.025 1
16 2 2 ARG HH12 H 7.040 0.025 1
17 3 3 LEU H H 8.198 0.025 1
18 3 3 LEU HA H 4.321 0.025 1
19 3 3 LEU HB2 H 1.540 0.025 2
20 3 3 LEU HB3 H 1.483 0.025 2
21 3 3 LEU HD1 H 0.769 0.025 2
22 3 3 LEU HD2 H 0.830 0.025 2
23 4 4 CYS H H 8.296 0.025 1
24 4 4 CYS HA H 4.470 0.025 1
25 4 4 CYS HB2 H 2.280 0.025 2
26 4 4 CYS HB3 H 2.568 0.025 2
27 5 5 CYS H H 7.926 0.025 1
28 5 5 CYS HA H 4.238 0.025 1
29 5 5 CYS HB2 H 2.880 0.025 2
30 5 5 CYS HB3 H 3.250 0.025 2
31 6 6 GLY H H 8.511 0.025 1
32 6 6 GLY HA3 H 3.779 0.025 2
33 6 6 GLY HA2 H 3.828 0.025 2
34 7 7 PHE H H 7.371 0.025 1
35 7 7 PHE HA H 4.961 0.025 1
36 7 7 PHE HB2 H 2.980 0.025 2
37 7 7 PHE HB3 H 3.084 0.025 2
38 7 7 PHE HD1 H 7.111 0.025 1
39 7 7 PHE HE1 H 7.185 0.025 1
40 7 7 PHE HZ H 7.320 0.025 1
41 7 7 PHE HE2 H 7.185 0.025 1
42 7 7 PHE HD2 H 7.111 0.025 1
43 8 8 HYP HA H 4.410 0.025 1
44 8 8 HYP HB2 H 2.050 0.025 2
45 8 8 HYP HB3 H 2.321 0.025 2
46 8 8 HYP HG H 4.610 0.025 1
47 8 8 HYP HD22 H 3.880 0.025 2
48 8 8 HYP HD23 H 3.750 0.025 2
49 9 9 LYS H H 8.787 0.025 1
50 9 9 LYS HA H 3.980 0.025 1
51 9 9 LYS HB3 H 1.920 0.025 2
52 9 9 LYS HB2 H 1.920 0.025 2
53 9 9 LYS HG2 H 1.350 0.025 2
54 9 9 LYS HG3 H 1.320 0.025 2
55 9 9 LYS HD2 H 1.840 0.025 2
56 9 9 LYS HD3 H 1.840 0.025 2
57 9 9 LYS HE2 H 2.900 0.025 2
58 9 9 LYS HE3 H 2.900 0.025 2
59 9 9 LYS HZ H 7.420 0.025 1
60 10 10 SER H H 7.765 0.025 1
61 10 10 SER HA H 4.004 0.025 1
62 10 10 SER HB2 H 3.379 0.025 2
63 10 10 SER HB3 H 3.800 0.025 2
64 11 11 CYS H H 8.137 0.025 1
65 11 11 CYS HA H 4.389 0.025 1
66 11 11 CYS HB2 H 2.880 0.025 2
67 11 11 CYS HB3 H 3.110 0.025 2
68 12 12 ARG H H 7.410 0.025 1
69 12 12 ARG HA H 4.189 0.025 1
70 12 12 ARG HB2 H 1.930 0.025 2
71 12 12 ARG HB3 H 1.930 0.025 2
72 12 12 ARG HG3 H 1.790 0.025 2
73 12 12 ARG HG2 H 1.790 0.025 2
74 12 12 ARG HD2 H 3.130 0.025 2
75 12 12 ARG HD3 H 2.910 0.025 2
76 12 12 ARG HH11 H 7.180 0.025 1
77 12 12 ARG HH12 H 7.180 0.025 1
78 13 13 SER H H 7.723 0.025 1
79 13 13 SER HA H 4.460 0.025 1
80 13 13 SER HB2 H 4.008 0.025 2
81 13 13 SER HB3 H 4.460 0.025 2
82 14 14 ARG H H 9.020 0.025 1
83 14 14 ARG HA H 3.950 0.025 1
84 14 14 ARG HB2 H 1.800 0.025 2
85 14 14 ARG HB3 H 1.870 0.025 2
86 14 14 ARG HG2 H 1.620 0.025 2
87 14 14 ARG HG3 H 1.680 0.025 2
88 14 14 ARG HD3 H 3.180 0.025 2
89 14 14 ARG HD2 H 3.180 0.025 2
90 14 14 ARG HH11 H 7.176 0.025 1
91 14 14 ARG HH12 H 7.176 0.025 1
92 15 15 GLN H H 8.557 0.025 1
93 15 15 GLN HA H 4.100 0.025 1
94 15 15 GLN HB3 H 2.020 0.025 2
95 15 15 GLN HB2 H 2.020 0.025 2
96 15 15 GLN HG2 H 2.380 0.025 2
97 15 15 GLN HG3 H 2.380 0.025 2
98 15 15 GLN HE21 H 7.146 0.025 2
99 16 16 CYS H H 7.486 0.025 1
100 16 16 CYS HA H 4.780 0.025 1
101 16 16 CYS HB2 H 2.996 0.025 2
102 16 16 CYS HB3 H 3.180 0.025 2
103 17 17 LYS H H 7.855 0.025 1
104 17 17 LYS HA H 4.110 0.025 1
105 17 17 LYS HB2 H 1.800 0.025 2
106 17 17 LYS HB3 H 1.930 0.025 2
107 17 17 LYS HG3 H 1.480 0.025 2
108 17 17 LYS HG2 H 1.480 0.025 2
109 17 17 LYS HD2 H 1.610 0.025 2
110 17 17 LYS HD3 H 1.690 0.025 2
111 17 17 LYS HE3 H 2.760 0.025 2
112 17 17 LYS HE2 H 2.760 0.025 2
113 18 18 HYP HA H 4.440 0.025 1
114 18 18 HYP HB2 H 2.340 0.025 2
115 18 18 HYP HB3 H 2.300 0.025 2
116 18 18 HYP HG H 3.240 0.025 1
117 18 18 HYP HD22 H 3.840 0.025 2
118 18 18 HYP HD23 H 3.740 0.025 2
119 19 19 HIS H H 8.180 0.025 1
120 19 19 HIS HA H 4.370 0.025 1
121 19 19 HIS HB2 H 3.280 0.025 2
122 19 19 HIS HB3 H 3.550 0.025 2
123 19 19 HIS HE1 H 7.310 0.025 1
124 20 20 ARG H H 8.980 0.025 1
125 20 20 ARG HA H 4.050 0.025 1
126 20 20 ARG HB2 H 1.850 0.025 2
127 20 20 ARG HB3 H 1.850 0.025 2
128 20 20 ARG HG2 H 1.610 0.025 2
129 20 20 ARG HG3 H 1.680 0.025 2
130 20 20 ARG HD2 H 3.270 0.025 2
131 20 20 ARG HD3 H 3.160 0.025 2
132 20 20 ARG HH11 H 7.147 0.025 1
133 20 20 ARG HH12 H 7.147 0.025 1
134 21 21 CYS H H 8.520 0.025 1
135 21 21 CYS HA H 4.530 0.025 1
136 21 21 CYS HB2 H 3.030 0.025 2
137 21 21 CYS HB3 H 3.170 0.025 2
138 22 22 CYS H H 7.920 0.025 1
139 22 22 CYS HA H 4.830 0.025 1
140 22 22 CYS HB2 H 3.080 0.025 2
141 22 22 CYS HB3 H 3.410 0.025 2
stop_
save_