data_18766
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Spatial stucture of PI-AnmTX Ugr 9a-1
;
_BMRB_accession_number 18766
_BMRB_flat_file_name bmr18766.str
_Entry_type original
_Submission_date 2012-10-08
_Accession_date 2012-10-08
_Entry_origination author
_NMR_STAR_version 2.1.1
_Experimental_method NMR
_Details 'Spatial stucture of PI-AnmTX Ugr 9a-1'
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Mineev Konstantin . .
2 Arseniev Alexander . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 153
"13C chemical shifts" 77
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2014-02-17 update BMRB 'update entry citation'
2013-07-01 original author 'original release'
stop_
save_
#############################
# Citation for this entry #
#############################
save_citations
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'Sea anemone peptide with uncommon -hairpin structure inhibits acid-sensing ion channel 3 (ASIC3) and reveals analgesic activity.'
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 23801332
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Osmakov Dmitry I. .
2 Kozlov Sergey A. .
3 Andreev Yaroslav A. .
4 Koshelev Sergey G. .
5 Sanamyan Nadezhda P. .
6 Sanamyan Karen E. .
7 Dyachenko Igor A. .
8 Bondarenko Dmitry A. .
9 Murashev Arkadii N. .
10 Mineev Konstantin S. .
11 Arseniev Alexander S. .
12 Grishin Eugene V. .
stop_
_Journal_abbreviation 'J. Biol. Chem.'
_Journal_name_full 'The Journal of biological chemistry'
_Journal_volume 288
_Journal_issue 32
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 23116
_Page_last 23127
_Year 2013
_Details .
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name 'PI-AnmTX Ugr 9a-1'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'PI-AnmTX Ugr 9a-1' $UGTX
stop_
_System_molecular_weight .
_System_physical_state native
_System_oligomer_state ?
_System_paramagnetic no
_System_thiol_state .
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_UGTX
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common UGTX
_Molecular_mass 3142.515
_Mol_thiol_state 'all disulfide bound'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 29
_Mol_residue_sequence
;
ISIDPPCRFCYHRDGSGNCV
YDAYGCGAV
;
loop_
_Residue_seq_code
_Residue_label
1 ILE 2 SER 3 ILE 4 ASP 5 PRO
6 PRO 7 CYS 8 ARG 9 PHE 10 CYS
11 TYR 12 HIS 13 ARG 14 ASP 15 GLY
16 SER 17 GLY 18 ASN 19 CYS 20 VAL
21 TYR 22 ASP 23 ALA 24 TYR 25 GLY
26 CYS 27 GLY 28 ALA 29 VAL
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2014-02-23
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 2LZO "Spatial Stucture Of Pi-anmtx Ugr 9a-1" 100.00 29 100.00 100.00 4.51e-12
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$UGTX 'sea anemones' 45620 Eukaryota Metazoa Urticina grebelnyi
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
$UGTX 'recombinant technology' . Escherichia coli BL21(DE3) pET32b+
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
$UGTX 2 mM 'natural abundance'
'potassium phosphate' 50 mM 'natural abundance'
H2O 90 % 'natural abundance'
D2O 10 % 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_TOPSPIN
_Saveframe_category software
_Name TOPSPIN
_Version 3.0.3
loop_
_Vendor
_Address
_Electronic_address
'Cornilescu, Delaglio and Bax' . .
stop_
loop_
_Task
collection
processing
stop_
_Details .
save_
save_CARA
_Saveframe_category software
_Name CARA
_Version 1.9.4
loop_
_Vendor
_Address
_Electronic_address
'Keller and Wuthrich' . .
stop_
loop_
_Task
'chemical shift assignment'
'data analysis'
stop_
_Details .
save_
save_CYANA
_Saveframe_category software
_Name CYANA
_Version 3.0
loop_
_Vendor
_Address
_Electronic_address
'Guntert, Mumenthaler and Wuthrich' . .
stop_
loop_
_Task
'data analysis'
'structure solution'
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model Avance
_Field_strength 700
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_2D_1H-13C_HSQC_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C HSQC'
_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-1H_NOESY_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H NOESY'
_Sample_label $sample_1
save_
save_2D_DQF-COSY_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D DQF-COSY'
_Sample_label $sample_1
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
'ionic strength' 50 . mM
pH 5.0 . pH
pressure 1 . atm
temperature 303 . K
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 C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530
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 1H-13C HSQC'
'2D 1H-1H TOCSY'
'2D 1H-1H NOESY'
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 'PI-AnmTX Ugr 9a-1'
_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 ILE HA H 3.927 0.01 1
2 1 1 ILE HB H 1.986 0.01 1
3 1 1 ILE HG12 H 1.502 0.01 2
4 1 1 ILE HG13 H 1.246 0.01 2
5 1 1 ILE HG2 H 1.002 0.01 1
6 1 1 ILE HD1 H 0.925 0.01 1
7 1 1 ILE CA C 59.931 0.1 1
8 1 1 ILE CB C 38.458 0.1 1
9 1 1 ILE CG1 C 26.107 0.1 1
10 1 1 ILE CG2 C 16.074 0.1 1
11 1 1 ILE CD1 C 12.584 0.1 1
12 2 2 SER H H 8.641 0.01 1
13 2 2 SER HA H 4.613 0.01 1
14 2 2 SER HB2 H 3.846 0.01 1
15 2 2 SER HB3 H 3.846 0.01 1
16 2 2 SER CA C 57.815 0.1 1
17 2 2 SER CB C 63.213 0.1 1
18 3 3 ILE H H 8.297 0.01 1
19 3 3 ILE HA H 4.245 0.01 1
20 3 3 ILE HB H 1.878 0.01 1
21 3 3 ILE HG12 H 1.429 0.01 2
22 3 3 ILE HG13 H 1.167 0.01 2
23 3 3 ILE HG2 H 0.897 0.01 1
24 3 3 ILE HD1 H 0.851 0.01 1
25 3 3 ILE CA C 60.112 0.1 1
26 3 3 ILE CB C 38.386 0.1 1
27 3 3 ILE CG1 C 26.358 0.1 1
28 3 3 ILE CG2 C 16.872 0.1 1
29 3 3 ILE CD1 C 12.352 0.1 1
30 4 4 ASP H H 8.392 0.01 1
31 4 4 ASP HA H 4.906 0.01 1
32 4 4 ASP HB2 H 2.653 0.01 2
33 4 4 ASP HB3 H 2.479 0.01 2
34 4 4 ASP CA C 51.791 0.1 1
35 4 4 ASP CB C 39.326 0.1 1
36 5 5 PRO HA H 4.695 0.01 1
37 5 5 PRO HB2 H 1.910 0.01 2
38 5 5 PRO HB3 H 2.361 0.01 2
39 5 5 PRO HG2 H 2.033 0.01 1
40 5 5 PRO HG3 H 2.033 0.01 1
41 5 5 PRO HD2 H 3.887 0.01 2
42 5 5 PRO HD3 H 3.651 0.01 2
43 5 5 PRO CB C 30.108 0.1 1
44 5 5 PRO CG C 26.627 0.1 1
45 5 5 PRO CD C 49.976 0.1 1
46 6 6 PRO HA H 4.480 0.01 1
47 6 6 PRO HB2 H 2.352 0.01 2
48 6 6 PRO HB3 H 1.976 0.01 2
49 6 6 PRO HG2 H 2.047 0.01 1
50 6 6 PRO HG3 H 2.047 0.01 1
51 6 6 PRO HD2 H 3.814 0.01 2
52 6 6 PRO HD3 H 3.645 0.01 2
53 6 6 PRO CA C 62.336 0.1 1
54 6 6 PRO CB C 31.657 0.1 1
55 6 6 PRO CG C 26.647 0.1 1
56 6 6 PRO CD C 49.740 0.1 1
57 7 7 CYS H H 8.431 0.01 1
58 7 7 CYS HA H 4.705 0.01 1
59 7 7 CYS HB2 H 3.158 0.01 2
60 7 7 CYS HB3 H 2.589 0.01 2
61 7 7 CYS CB C 39.087 0.1 1
62 8 8 ARG H H 8.371 0.01 1
63 8 8 ARG HA H 4.232 0.01 1
64 8 8 ARG HB2 H 1.810 0.01 2
65 8 8 ARG HB3 H 1.585 0.01 2
66 8 8 ARG HG2 H 1.568 0.01 2
67 8 8 ARG HG3 H 1.498 0.01 2
68 8 8 ARG HD2 H 2.912 0.01 2
69 8 8 ARG HD3 H 2.968 0.01 2
70 8 8 ARG HE H 6.907 0.01 1
71 8 8 ARG CA C 55.382 0.1 1
72 8 8 ARG CB C 30.646 0.1 1
73 8 8 ARG CG C 26.404 0.1 1
74 8 8 ARG CD C 42.859 0.1 1
75 9 9 PHE H H 8.304 0.01 1
76 9 9 PHE HA H 4.411 0.01 1
77 9 9 PHE HB2 H 3.331 0.01 2
78 9 9 PHE HB3 H 2.931 0.01 2
79 9 9 PHE HD1 H 7.372 0.01 1
80 9 9 PHE HD2 H 7.372 0.01 1
81 9 9 PHE HE1 H 7.451 0.01 1
82 9 9 PHE HE2 H 7.451 0.01 1
83 9 9 PHE CA C 59.128 0.1 1
84 9 9 PHE CB C 38.668 0.1 1
85 9 9 PHE CD2 C 131.5 0.1 1
86 9 9 PHE CE2 C 131.14 0.1 1
87 10 10 CYS H H 8.564 0.01 1
88 10 10 CYS HA H 3.756 0.01 1
89 10 10 CYS HB2 H 3.496 0.01 2
90 10 10 CYS HB3 H 2.897 0.01 2
91 10 10 CYS CA C 59.059 0.1 1
92 10 10 CYS CB C 41.365 0.1 1
93 11 11 TYR H H 8.239 0.01 1
94 11 11 TYR HA H 5.100 0.01 1
95 11 11 TYR HB2 H 3.305 0.01 2
96 11 11 TYR HB3 H 2.331 0.01 2
97 11 11 TYR HD1 H 6.845 0.01 1
98 11 11 TYR HD2 H 6.845 0.01 1
99 11 11 TYR HE1 H 6.831 0.01 1
100 11 11 TYR HE2 H 6.831 0.01 1
101 11 11 TYR CA C 55.859 0.1 1
102 11 11 TYR CB C 40.631 0.1 1
103 11 11 TYR CD1 C 132.72 0.1 1
104 11 11 TYR CE1 C 117.17 0.1 1
105 12 12 HIS H H 9.283 0.01 1
106 12 12 HIS HA H 5.033 0.01 1
107 12 12 HIS HB2 H 3.243 0.01 1
108 12 12 HIS HB3 H 3.243 0.01 1
109 12 12 HIS HD2 H 7.032 0.01 1
110 12 12 HIS HE1 H 8.539 0.01 1
111 12 12 HIS CA C 53.614 0.1 1
112 12 12 HIS CB C 30.712 0.1 1
113 12 12 HIS CD2 C 119.31 0.1 1
114 12 12 HIS CE1 C 135.37 0.1 1
115 13 13 ARG H H 8.941 0.01 1
116 13 13 ARG HA H 4.786 0.01 1
117 13 13 ARG HB2 H 1.860 0.01 2
118 13 13 ARG HB3 H 1.709 0.01 2
119 13 13 ARG HG2 H 1.671 0.01 1
120 13 13 ARG HG3 H 1.671 0.01 1
121 13 13 ARG HD2 H 3.059 0.01 2
122 13 13 ARG HD3 H 3.035 0.01 2
123 13 13 ARG HE H 7.061 0.01 1
124 13 13 ARG CA C 55.281 0.1 1
125 13 13 ARG CB C 30.102 0.1 1
126 13 13 ARG CG C 27.133 0.1 1
127 13 13 ARG CD C 42.523 0.1 1
128 14 14 ASP H H 8.831 0.01 1
129 14 14 ASP HA H 4.861 0.01 1
130 14 14 ASP HB2 H 3.326 0.01 2
131 14 14 ASP HB3 H 2.670 0.01 2
132 14 14 ASP CA C 51.413 0.1 1
133 14 14 ASP CB C 40.823 0.1 1
134 15 15 GLY H H 8.668 0.01 1
135 15 15 GLY HA2 H 3.958 0.01 1
136 15 15 GLY HA3 H 3.958 0.01 1
137 15 15 GLY CA C 46.021 0.1 1
138 16 16 SER H H 8.231 0.01 1
139 16 16 SER HA H 4.614 0.01 1
140 16 16 SER HB2 H 3.993 0.01 1
141 16 16 SER HB3 H 3.993 0.01 1
142 16 16 SER CA C 57.346 0.1 1
143 16 16 SER CB C 63.633 0.1 1
144 17 17 GLY H H 8.096 0.01 1
145 17 17 GLY HA2 H 4.341 0.01 2
146 17 17 GLY HA3 H 3.623 0.01 2
147 17 17 GLY CA C 44.566 0.1 1
148 18 18 ASN H H 8.317 0.01 1
149 18 18 ASN HA H 4.853 0.01 1
150 18 18 ASN HB2 H 2.681 0.01 2
151 18 18 ASN HB3 H 2.598 0.01 2
152 18 18 ASN HD21 H 8.068 0.01 2
153 18 18 ASN HD22 H 6.992 0.01 2
154 18 18 ASN CA C 51.746 0.1 1
155 18 18 ASN CB C 39.290 0.1 1
156 19 19 CYS H H 8.872 0.01 1
157 19 19 CYS HA H 4.819 0.01 1
158 19 19 CYS HB2 H 2.891 0.01 2
159 19 19 CYS HB3 H 2.733 0.01 2
160 19 19 CYS CB C 40.248 0.1 1
161 20 20 VAL H H 9.428 0.01 1
162 20 20 VAL HA H 4.694 0.01 1
163 20 20 VAL HB H 2.039 0.01 1
164 20 20 VAL HG1 H 0.915 0.01 2
165 20 20 VAL HG2 H 0.717 0.01 2
166 20 20 VAL CB C 34.426 0.1 1
167 20 20 VAL CG1 C 20.701 0.1 1
168 20 20 VAL CG2 C 18.693 0.1 1
169 21 21 TYR H H 8.524 0.01 1
170 21 21 TYR HA H 3.337 0.01 1
171 21 21 TYR HB2 H 2.600 0.01 2
172 21 21 TYR HB3 H 2.550 0.01 2
173 21 21 TYR HD1 H 6.530 0.01 1
174 21 21 TYR HD2 H 6.530 0.01 1
175 21 21 TYR HE1 H 6.674 0.01 1
176 21 21 TYR HE2 H 6.674 0.01 1
177 21 21 TYR CA C 57.848 0.1 1
178 21 21 TYR CB C 38.105 0.1 1
179 21 21 TYR CD1 C 132.23 0.1 1
180 21 21 TYR CE1 C 117.37 0.1 1
181 22 22 ASP H H 7.968 0.01 1
182 22 22 ASP HA H 4.233 0.01 1
183 22 22 ASP HB2 H 2.446 0.01 2
184 22 22 ASP HB3 H 2.329 0.01 2
185 22 22 ASP CA C 52.191 0.1 1
186 22 22 ASP CB C 38.045 0.1 1
187 23 23 ALA H H 7.706 0.01 1
188 23 23 ALA HA H 3.788 0.01 1
189 23 23 ALA HB H 1.209 0.01 1
190 23 23 ALA CA C 53.421 0.1 1
191 23 23 ALA CB C 18.083 0.1 1
192 24 24 TYR H H 7.843 0.01 1
193 24 24 TYR HA H 4.441 0.01 1
194 24 24 TYR HB2 H 3.082 0.01 2
195 24 24 TYR HB3 H 2.923 0.01 2
196 24 24 TYR HD1 H 7.096 0.01 1
197 24 24 TYR HD2 H 7.096 0.01 1
198 24 24 TYR HE1 H 6.790 0.01 1
199 24 24 TYR HE2 H 6.790 0.01 1
200 24 24 TYR CA C 57.291 0.1 1
201 24 24 TYR CB C 36.979 0.1 1
202 24 24 TYR CD2 C 132.68 0.1 1
203 24 24 TYR CE2 C 117.50 0.1 1
204 25 25 GLY H H 7.747 0.01 1
205 25 25 GLY HA2 H 4.049 0.01 2
206 25 25 GLY HA3 H 3.717 0.01 2
207 25 25 GLY CA C 44.568 0.1 1
208 26 26 CYS H H 8.091 0.01 1
209 26 26 CYS HA H 4.688 0.01 1
210 26 26 CYS HB2 H 2.941 0.01 1
211 26 26 CYS HB3 H 2.941 0.01 1
212 26 26 CYS CB C 40.284 0.1 1
213 27 27 GLY H H 8.546 0.01 1
214 27 27 GLY HA2 H 3.925 0.01 2
215 27 27 GLY HA3 H 4.002 0.01 2
216 27 27 GLY CA C 44.754 0.1 1
217 28 28 ALA H H 8.016 0.01 1
218 28 28 ALA HA H 4.413 0.01 1
219 28 28 ALA HB H 1.353 0.01 1
220 28 28 ALA CA C 51.750 0.1 1
221 28 28 ALA CB C 18.606 0.1 1
222 29 29 VAL H H 7.697 0.01 1
223 29 29 VAL HA H 4.046 0.01 1
224 29 29 VAL HB H 2.040 0.01 1
225 29 29 VAL HG1 H 0.825 0.01 1
226 29 29 VAL HG2 H 0.825 0.01 1
227 29 29 VAL CA C 62.579 0.1 1
228 29 29 VAL CB C 32.613 0.1 1
229 29 29 VAL CG1 C 19.323 0.1 1
230 29 29 VAL CG2 C 20.801 0.1 1
stop_
save_