data_15368
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
RgIA, a Novel Conotoxin that Blocks the nAChR
;
_BMRB_accession_number 15368
_BMRB_flat_file_name bmr15368.str
_Entry_type original
_Submission_date 2007-07-06
_Accession_date 2007-07-06
_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 Feng Zhi-Ping . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 75
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2010-05-26 update BMRB 'update entity name'
2008-07-03 update BMRB 'complete entry citation'
2008-03-13 original author 'original release'
stop_
loop_
_Related_BMRB_accession_number
_Relationship
15367 'mutant at residue 5'
15436 'mutant at residue 6'
stop_
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title
;
alpha-RgIA, a Novel Conotoxin That Blocks the alpha9alpha10 nAChR: Structure and
Identification of Key Receptor-Binding Residues
;
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 18295795
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Ellison Michael . .
2 Feng Zhi-Ping . .
3 Park Anthony J. .
4 Zhang Xuecheng . .
5 Olivera Baldomero M. .
6 McIntosh Michael J. .
7 Norton Raymond S. .
stop_
_Journal_abbreviation 'J. Mol. Biol.'
_Journal_volume 377
_Journal_issue 4
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 1216
_Page_last 1227
_Year 2008
_Details .
loop_
_Keyword
alpha-conotoxin
'nicotinic acetylcholine receptor'
NMR
'nuclear Overhauser effect'
stop_
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name alpha-RgIA
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
Conotoxin $entity
stop_
_System_molecular_weight .
_System_physical_state native
_System_oligomer_state ?
_System_paramagnetic no
_System_thiol_state .
loop_
_Biological_function
'Blocks the nAChR'
stop_
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_entity
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common Conotoxin
_Molecular_mass 1602.905
_Mol_thiol_state 'all disulfide bound'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 13
_Mol_residue_sequence GCCSDPRCRWRCR
loop_
_Residue_seq_code
_Residue_label
1 GLY 2 CYS 3 CYS 4 SER 5 ASP
6 PRO 7 ARG 8 CYS 9 ARG 10 TRP
11 ARG 12 CYS 13 ARG
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
$entity 'Conus regius' 35631 Eukaryota Metazoa Conus regius
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
$entity 'chemical synthesis' . snail snail . .
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
$entity 2.0 mM 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_X-PLOR_NIH
_Saveframe_category software
_Name 'X-PLOR NIH'
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Schwieters, Kuszewski, Tjandra and Clore' . .
stop_
loop_
_Task
refinement
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model DRX
_Field_strength 600
_Details .
save_
save_spectrometer_2
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model Avance
_Field_strength 500
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_2D_1H-15N_HSQC_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N 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_DQF-COSY_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D DQF-COSY'
_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_2D_1H-13C_HSQC_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C HSQC'
_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
pH 4.45 . pH
temperature 298 . 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
water C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530
water H 1 'methyl protons' ppm 4.766 internal direct . . . 1.000000000
water N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118
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-15N HSQC'
'2D 1H-1H TOCSY'
'2D DQF-COSY'
'2D 1H-1H NOESY'
'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
_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 GLY HA2 H 3.57 0.02 2
2 1 1 GLY HA3 H 3.57 0.02 2
3 2 2 CYS H H 8.87 0.02 1
4 2 2 CYS HA H 4.55 0.02 1
5 2 2 CYS HB2 H 2.84 0.02 2
6 2 2 CYS HB3 H 3.29 0.02 2
7 3 3 CYS H H 8.48 0.02 1
8 3 3 CYS HA H 4.46 0.02 1
9 3 3 CYS HB2 H 2.86 0.02 2
10 3 3 CYS HB3 H 3.36 0.02 2
11 4 4 SER H H 7.95 0.02 1
12 4 4 SER HA H 4.60 0.02 1
13 4 4 SER HB2 H 3.90 0.02 2
14 4 4 SER HB3 H 4.01 0.02 2
15 5 5 ASP H H 7.96 0.02 1
16 5 5 ASP HA H 5.13 0.02 1
17 5 5 ASP HB2 H 2.64 0.02 2
18 5 5 ASP HB3 H 3.21 0.02 2
19 6 6 PRO HA H 4.26 0.02 1
20 6 6 PRO HB2 H 2.08 0.02 2
21 6 6 PRO HB3 H 2.45 0.02 2
22 6 6 PRO HD2 H 4.03 0.02 1
23 6 6 PRO HD3 H 4.03 0.02 1
24 6 6 PRO HG2 H 2.37 0.02 1
25 6 6 PRO HG3 H 2.37 0.02 1
26 7 7 ARG H H 8.58 0.02 1
27 7 7 ARG HA H 4.34 0.02 1
28 7 7 ARG HB2 H 2.00 0.02 1
29 7 7 ARG HB3 H 2.00 0.02 1
30 7 7 ARG HD2 H 3.24 0.02 2
31 7 7 ARG HD3 H 3.07 0.02 2
32 7 7 ARG HE H 7.52 0.02 1
33 7 7 ARG HG2 H 1.73 0.02 2
34 7 7 ARG HG3 H 1.85 0.02 2
35 8 8 CYS H H 7.98 0.02 1
36 8 8 CYS HA H 4.46 0.02 1
37 8 8 CYS HB2 H 3.21 0.02 2
38 8 8 CYS HB3 H 3.72 0.02 2
39 9 9 ARG H H 8.09 0.02 1
40 9 9 ARG HA H 4.23 0.02 1
41 9 9 ARG HB2 H 1.85 0.02 2
42 9 9 ARG HB3 H 1.90 0.02 2
43 9 9 ARG HD2 H 3.07 0.02 2
44 9 9 ARG HD3 H 3.21 0.02 2
45 9 9 ARG HE H 7.11 0.02 1
46 9 9 ARG HG2 H 1.53 0.02 2
47 9 9 ARG HG3 H 1.65 0.02 2
48 10 10 TRP H H 7.77 0.02 1
49 10 10 TRP HA H 4.55 0.02 1
50 10 10 TRP HB2 H 3.24 0.02 2
51 10 10 TRP HB3 H 3.44 0.02 2
52 10 10 TRP HD1 H 7.37 0.02 1
53 10 10 TRP HE1 H 10.1 0.02 1
54 11 11 ARG H H 7.69 0.02 1
55 11 11 ARG HA H 3.90 0.02 1
56 11 11 ARG HB2 H 1.41 0.02 1
57 11 11 ARG HB3 H 1.41 0.02 1
58 11 11 ARG HD2 H 2.92 0.02 2
59 11 11 ARG HD3 H 2.95 0.02 2
60 11 11 ARG HE H 7.50 0.02 1
61 11 11 ARG HG2 H 0.64 0.02 1
62 11 11 ARG HG3 H 0.64 0.02 1
63 12 12 CYS H H 8.01 0.02 1
64 12 12 CYS HA H 4.64 0.02 1
65 12 12 CYS HB2 H 3.16 0.02 2
66 12 12 CYS HB3 H 3.48 0.02 2
67 13 13 ARG H H 7.72 0.02 1
68 13 13 ARG HA H 4.19 0.02 1
69 13 13 ARG HB2 H 1.73 0.02 2
70 13 13 ARG HB3 H 1.87 0.02 2
71 13 13 ARG HD2 H 3.22 0.02 1
72 13 13 ARG HD3 H 3.22 0.02 1
73 13 13 ARG HE H 7.20 0.02 1
74 13 13 ARG HG2 H 1.61 0.02 1
75 13 13 ARG HG3 H 1.61 0.02 1
stop_
save_