data_7273
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Solution structure of Jingzhaotoxin-III, a novel toxin inhibiting both Nav and
Kv channels
;
_BMRB_accession_number 7273
_BMRB_flat_file_name bmr7273.str
_Entry_type original
_Submission_date 2006-08-24
_Accession_date 2006-09-07
_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 Liao Z. . .
2 Peng K. . .
3 Liang S. . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 210
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2007-09-24 original BMRB .
stop_
_Original_release_date 2006-09-07
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title
;
Solution structure of Jingzhaotoxin-III, a peptide toxin inhibiting both Nav1.5 and Kv2.1 channels
;
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 17481690
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Liao Z. . .
2 Peng K. . .
3 Liang S. . .
stop_
_Journal_abbreviation Toxicon
_Journal_volume 50
_Journal_issue 1
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 135
_Page_last 143
_Year 2007
_Details .
loop_
_Keyword
Jingzhaotoxin-III
'Kv2.1 channel'
'Nav channel'
'cardiac myocytes'
'solution structure'
stop_
save_
##################################
# Molecular system description #
##################################
save_system_Jingzhaotoxin-3
_Saveframe_category molecular_system
_Mol_system_name Jingzhaotoxin-3
_Abbreviation_common Jingzhaotoxin-3
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
Jingzhaotoxin-3 $Jingzhaotoxin-3
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_Jingzhaotoxin-3
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common Jingzhaotoxin-3
_Abbreviation_common Jingzhaotoxin-3
_Molecular_mass .
_Mol_thiol_state 'all disulfide bound'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 36
_Mol_residue_sequence
;
DGECGGFWWKCGRGKPPCCK
GYACSKTWGWCAVEAP
;
loop_
_Residue_seq_code
_Residue_label
1 ASP 2 GLY 3 GLU 4 CYS 5 GLY
6 GLY 7 PHE 8 TRP 9 TRP 10 LYS
11 CYS 12 GLY 13 ARG 14 GLY 15 LYS
16 PRO 17 PRO 18 CYS 19 CYS 20 LYS
21 GLY 22 TYR 23 ALA 24 CYS 25 SER
26 LYS 27 THR 28 TRP 29 GLY 30 TRP
31 CYS 32 ALA 33 VAL 34 GLU 35 ALA
36 PRO
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date .
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$Jingzhaotoxin-3 'Chinese spider' 278060 Eukaryota Metazoa Chilobrachys 'Chilobrachys jingzhao'
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
$Jingzhaotoxin-3 'purified from the natural source' . . . . .
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
$Jingzhaotoxin-3 6 mM .
'deuterium sodium acetate buffer' 20 mM .
NaN3 0.002 % .
EDTA 0.01 mM .
'Sodium 3-(trimethylsilyl) propionate-2,2,3,3-d4' 0.2 mM .
H2O 90 % .
D2O 10 % .
stop_
save_
############################
# Computer software used #
############################
save_X-PLOR
_Saveframe_category software
_Name X-PLOR
_Version 'NIH 2.9.6'
loop_
_Task
refinement
stop_
_Details 'Brunger A. T. etall'
save_
save_FELIX
_Saveframe_category software
_Name FELIX
_Version 98.0
loop_
_Task
'data analysis'
stop_
_Details 'Biosym Technologies'
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model DRX
_Field_strength 500
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_DQF-COSY_1
_Saveframe_category NMR_applied_experiment
_Experiment_name DQF-COSY
_Sample_label .
save_
save_2D_TOCSY_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D TOCSY'
_Sample_label .
save_
save_2D_NOESY_3
_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
'ionic strength' 20 . mM
pH 4.0 . n/a
pressure 1 . atm
temperature 303 . K
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference
_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 spherical internal parallel 1.0
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
DQF-COSY
'2D TOCSY'
'2D NOESY'
stop_
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $sample_cond_1
_Chem_shift_reference_set_label $chemical_shift_reference
_Mol_system_component_name Jingzhaotoxin-3
_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 ASP HA H 4.023 0.01 .
2 . 2 GLY H H 8.413 0.01 .
3 . 2 GLY HA2 H 3.976 0.01 .
4 . 2 GLY HA3 H 3.532 0.01 .
5 . 3 GLU H H 8.372 0.01 .
6 . 3 GLU HA H 4.367 0.01 .
7 . 3 GLU HB2 H 2.112 0.01 .
8 . 3 GLU HB3 H 2.019 0.01 .
9 . 3 GLU HG2 H 2.475 0.01 .
10 . 3 GLU HG3 H 2.475 0.01 .
11 . 4 CYS H H 7.976 0.01 .
12 . 4 CYS HA H 4.923 0.01 .
13 . 4 CYS HB2 H 2.995 0.01 .
14 . 4 CYS HB3 H 2.904 0.01 .
15 . 5 GLY H H 9.175 0.01 .
16 . 5 GLY HA2 H 3.910 0.01 .
17 . 5 GLY HA3 H 3.502 0.01 .
18 . 6 GLY H H 5.407 0.01 .
19 . 6 GLY HA2 H 3.480 0.01 .
20 . 6 GLY HA3 H 2.901 0.01 .
21 . 7 PHE H H 7.701 0.01 .
22 . 7 PHE HA H 3.618 0.01 .
23 . 7 PHE HB2 H 2.702 0.01 .
24 . 7 PHE HB3 H 2.810 0.01 .
25 . 7 PHE HD1 H 6.957 0.01 .
26 . 7 PHE HD2 H 6.957 0.01 .
27 . 7 PHE HE1 H 7.297 0.01 .
28 . 7 PHE HE2 H 7.297 0.01 .
29 . 7 PHE HZ H 6.570 0.01 .
30 . 8 TRP H H 8.853 0.01 .
31 . 8 TRP HA H 5.707 0.01 .
32 . 8 TRP HB2 H 3.616 0.01 .
33 . 8 TRP HB3 H 2.957 0.01 .
34 . 8 TRP HD1 H 7.544 0.01 .
35 . 8 TRP HE1 H 10.261 0.01 .
36 . 8 TRP HE3 H 7.479 0.01 .
37 . 8 TRP HZ2 H 7.559 0.01 .
38 . 8 TRP HZ3 H 7.200 0.01 .
39 . 8 TRP HH2 H 7.312 0.01 .
40 . 9 TRP H H 8.602 0.01 .
41 . 9 TRP HA H 4.523 0.01 .
42 . 9 TRP HB2 H 3.277 0.01 .
43 . 9 TRP HB3 H 3.139 0.01 .
44 . 9 TRP HD1 H 7.567 0.01 .
45 . 9 TRP HE1 H 10.168 0.01 .
46 . 9 TRP HE3 H 7.890 0.01 .
47 . 9 TRP HZ2 H 7.303 0.01 .
48 . 9 TRP HZ3 H 7.235 0.01 .
49 . 9 TRP HH2 H 7.113 0.01 .
50 . 10 LYS H H 8.380 0.01 .
51 . 10 LYS HA H 4.722 0.01 .
52 . 10 LYS HB2 H 1.795 0.01 .
53 . 10 LYS HB3 H 1.763 0.01 .
54 . 10 LYS HG2 H 1.887 0.01 .
55 . 10 LYS HG3 H 1.629 0.01 .
56 . 10 LYS HD2 H 1.795 0.01 .
57 . 10 LYS HD3 H 1.795 0.01 .
58 . 10 LYS HE2 H 3.095 0.01 .
59 . 10 LYS HE3 H 3.095 0.01 .
60 . 10 LYS HZ H 7.595 0.01 .
61 . 11 CYS H H 8.415 0.01 .
62 . 11 CYS HA H 4.869 0.01 .
63 . 11 CYS HB2 H 3.423 0.01 .
64 . 11 CYS HB3 H 3.255 0.01 .
65 . 12 GLY H H 8.887 0.01 .
66 . 12 GLY HA2 H 4.524 0.01 .
67 . 12 GLY HA3 H 3.714 0.01 .
68 . 13 ARG H H 8.522 0.01 .
69 . 13 ARG HA H 4.106 0.01 .
70 . 13 ARG HB2 H 1.712 0.01 .
71 . 13 ARG HB3 H 1.712 0.01 .
72 . 13 ARG HG2 H 1.808 0.01 .
73 . 13 ARG HG3 H 1.613 0.01 .
74 . 13 ARG HD2 H 3.230 0.01 .
75 . 13 ARG HD3 H 3.230 0.01 .
76 . 13 ARG HE H 7.200 0.01 .
77 . 14 GLY H H 9.101 0.01 .
78 . 14 GLY HA2 H 4.177 0.01 .
79 . 14 GLY HA3 H 3.782 0.01 .
80 . 15 LYS H H 7.883 0.01 .
81 . 15 LYS HA H 4.893 0.01 .
82 . 15 LYS HB2 H 1.926 0.01 .
83 . 15 LYS HB3 H 1.750 0.01 .
84 . 15 LYS HG2 H 1.247 0.01 .
85 . 15 LYS HG3 H 1.135 0.01 .
86 . 15 LYS HD2 H 1.521 0.01 .
87 . 15 LYS HD3 H 1.351 0.01 .
88 . 15 LYS HE2 H 2.893 0.01 .
89 . 15 LYS HE3 H 2.893 0.01 .
90 . 15 LYS HZ H 7.618 0.01 .
91 . 16 PRO HA H 4.670 0.01 .
92 . 16 PRO HB2 H 2.361 0.01 .
93 . 16 PRO HB3 H 2.185 0.01 .
94 . 16 PRO HG2 H 1.923 0.01 .
95 . 16 PRO HG3 H 1.733 0.01 .
96 . 16 PRO HD2 H 3.922 0.01 .
97 . 16 PRO HD3 H 3.715 0.01 .
98 . 17 PRO HA H 4.596 0.01 .
99 . 17 PRO HB2 H 2.381 0.01 .
100 . 17 PRO HB3 H 2.082 0.01 .
101 . 17 PRO HG2 H 1.968 0.01 .
102 . 17 PRO HG3 H 1.733 0.01 .
103 . 17 PRO HD2 H 3.775 0.01 .
104 . 17 PRO HD3 H 3.711 0.01 .
105 . 18 CYS H H 8.860 0.01 .
106 . 18 CYS HA H 4.878 0.01 .
107 . 18 CYS HB2 H 3.093 0.01 .
108 . 18 CYS HB3 H 2.581 0.01 .
109 . 19 CYS H H 9.960 0.01 .
110 . 19 CYS HA H 4.485 0.01 .
111 . 19 CYS HB2 H 3.409 0.01 .
112 . 19 CYS HB3 H 2.410 0.01 .
113 . 20 LYS H H 8.328 0.01 .
114 . 20 LYS HA H 4.145 0.01 .
115 . 20 LYS HB2 H 1.849 0.01 .
116 . 20 LYS HB3 H 1.714 0.01 .
117 . 20 LYS HG2 H 1.512 0.01 .
118 . 20 LYS HG3 H 1.431 0.01 .
119 . 20 LYS HD2 H 1.714 0.01 .
120 . 20 LYS HD3 H 1.714 0.01 .
121 . 20 LYS HE2 H 3.004 0.01 .
122 . 20 LYS HE3 H 3.004 0.01 .
123 . 20 LYS HZ H 7.517 0.01 .
124 . 21 GLY H H 8.722 0.01 .
125 . 21 GLY HA2 H 4.099 0.01 .
126 . 21 GLY HA3 H 3.432 0.01 .
127 . 22 TYR H H 8.386 0.01 .
128 . 22 TYR HA H 5.183 0.01 .
129 . 22 TYR HB2 H 3.095 0.01 .
130 . 22 TYR HD1 H 6.681 0.01 .
131 . 22 TYR HD2 H 6.681 0.01 .
132 . 22 TYR HE1 H 6.555 0.01 .
133 . 22 TYR HE2 H 6.555 0.01 .
134 . 23 ALA H H 9.382 0.01 .
135 . 23 ALA HA H 4.738 0.01 .
136 . 23 ALA HB H 1.397 0.01 .
137 . 24 CYS H H 9.249 0.01 .
138 . 24 CYS HA H 4.734 0.01 .
139 . 24 CYS HB2 H 3.164 0.01 .
140 . 24 CYS HB3 H 2.902 0.01 .
141 . 25 SER H H 8.602 0.01 .
142 . 25 SER HA H 4.514 0.01 .
143 . 25 SER HB2 H 4.252 0.01 .
144 . 25 SER HB3 H 3.963 0.01 .
145 . 26 LYS H H 9.100 0.01 .
146 . 26 LYS HA H 4.060 0.01 .
147 . 26 LYS HB2 H 1.835 0.01 .
148 . 26 LYS HB3 H 1.835 0.01 .
149 . 26 LYS HG2 H 1.514 0.01 .
150 . 26 LYS HG3 H 1.442 0.01 .
151 . 26 LYS HD2 H 1.689 0.01 .
152 . 26 LYS HD3 H 1.689 0.01 .
153 . 26 LYS HE2 H 3.002 0.01 .
154 . 26 LYS HE3 H 3.004 0.01 .
155 . 26 LYS HZ H 7.517 0.01 .
156 . 27 THR H H 7.620 0.01 .
157 . 27 THR HA H 3.703 0.01 .
158 . 27 THR HB H 3.175 0.01 .
159 . 27 THR HG2 H 0.265 0.01 .
160 . 28 TRP H H 7.236 0.01 .
161 . 28 TRP HA H 4.371 0.01 .
162 . 28 TRP HB2 H 1.488 0.01 .
163 . 28 TRP HB3 H 1.488 0.01 .
164 . 28 TRP HD1 H 7.005 0.01 .
165 . 28 TRP HE1 H 10.062 0.01 .
166 . 28 TRP HE3 H 7.303 0.01 .
167 . 28 TRP HZ2 H 7.488 0.01 .
168 . 28 TRP HZ3 H 6.948 0.01 .
169 . 28 TRP HH2 H 7.116 0.01 .
170 . 29 GLY H H 8.039 0.01 .
171 . 29 GLY HA2 H 3.952 0.01 .
172 . 29 GLY HA3 H 3.770 0.01 .
173 . 30 TRP H H 6.893 0.01 .
174 . 30 TRP HA H 5.697 0.01 .
175 . 30 TRP HB2 H 3.038 0.01 .
176 . 30 TRP HB3 H 2.720 0.01 .
177 . 30 TRP HD1 H 6.022 0.01 .
178 . 30 TRP HE1 H 9.904 0.01 .
179 . 30 TRP HE3 H 6.931 0.01 .
180 . 30 TRP HZ2 H 6.587 0.01 .
181 . 30 TRP HZ3 H 6.608 0.01 .
182 . 30 TRP HH2 H 6.722 0.01 .
183 . 31 CYS H H 9.174 0.01 .
184 . 31 CYS HA H 4.991 0.01 .
185 . 31 CYS HB2 H 3.501 0.01 .
186 . 31 CYS HB3 H 2.544 0.01 .
187 . 32 ALA H H 9.282 0.01 .
188 . 32 ALA HA H 4.981 0.01 .
189 . 32 ALA HB H 1.777 0.01 .
190 . 33 VAL H H 8.245 0.01 .
191 . 33 VAL HA H 3.850 0.01 .
192 . 33 VAL HB H 1.977 0.01 .
193 . 33 VAL HG1 H 0.889 0.01 .
194 . 33 VAL HG2 H 0.889 0.01 .
195 . 34 GLU H H 8.255 0.01 .
196 . 34 GLU HA H 4.380 0.01 .
197 . 34 GLU HB2 H 1.901 0.01 .
198 . 34 GLU HB3 H 1.811 0.01 .
199 . 34 GLU HG2 H 2.340 0.01 .
200 . 34 GLU HG3 H 2.340 0.01 .
201 . 35 ALA H H 8.117 0.01 .
202 . 35 ALA HA H 4.520 0.01 .
203 . 35 ALA HB H 1.284 0.01 .
204 . 36 PRO HA H 4.370 0.01 .
205 . 36 PRO HB2 H 2.266 0.01 .
206 . 36 PRO HB3 H 1.999 0.01 .
207 . 36 PRO HG2 H 2.022 0.01 .
208 . 36 PRO HG3 H 2.022 0.01 .
209 . 36 PRO HD2 H 3.731 0.01 .
210 . 36 PRO HD3 H 3.641 0.01 .
stop_
save_