data_15435 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; alpha 945; RgIA, a Novel Conotoxin that Blocks the alpha945;9alpha945;10 nAChR ; _BMRB_accession_number 15435 _BMRB_flat_file_name bmr15435.str _Entry_type new _Submission_date 2007-08-15 _Accession_date 2007-08-15 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR 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" 78 "13C chemical shifts" 33 "15N chemical shifts" 11 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-03-13 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _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 _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 A. J. . 4 McIntosh 'J. Michael' . . 5 Olivera Baldomero M. . 6 Norton Raymond S. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume . _Journal_issue . _Page_first . _Page_last . _Year 2008 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 RgIA loop_ _Mol_system_component_name _Mol_label RgIA $entity stop_ _System_physical_state native _System_oligomer_state ? _System_paramagnetic no save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 1579.867 _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'Blocks the alpha945;9alpha945;10 nAChR' stop_ ############################## # Polymer residue sequence # ############################## _Residue_count 13 _Mol_residue_sequence GCCSDPRCRYRCR 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 TYR 11 ARG 12 CYS 13 ARG stop_ save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bonds _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name 1 disulphide RgIA 2 CYS SG RgIA 8 CYS SG 1 disulphide RgIA 3 CYS SG RgIA 12 CYS SG stop_ 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' 101314 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 . . . ? stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1.0 mM 'natural abundance' H2O 95 % . D2O 5 % . stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _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_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_2 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 . K pH 5.0 . pH stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference 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 H 1 protons ppm 0.00 internal direct ? ? ? 1.000000000 water C 13 protons ppm 0.00 . indirect ? ? ? 0.251449530 water N 15 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 loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-1H TOCSY' '2D DQF-COSY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name RgIA 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 3.88 0.02 2 2 1 1 GLY HA3 H 3.95 0.02 2 3 1 1 GLY CA C 43.6 0.05 1 4 2 2 CYS H H 8.86 0.02 1 5 2 2 CYS HA H 4.71 0.02 1 6 2 2 CYS HB2 H 2.96 0.02 2 7 2 2 CYS HB3 H 3.44 0.02 2 8 2 2 CYS CA C 56.0 0.05 1 9 2 2 CYS CB C 40.88 0.05 1 10 2 2 CYS N N 121.3 0.05 1 11 3 3 CYS H H 8.49 0.02 1 12 3 3 CYS HA H 4.45 0.02 1 13 3 3 CYS HB2 H 2.92 0.02 2 14 3 3 CYS HB3 H 3.29 0.02 2 15 3 3 CYS CA C 54.80 0.05 1 16 3 3 CYS CB C 41.70 0.05 1 17 3 3 CYS N N 116.79 0.05 1 18 4 4 SER H H 8.05 0.02 1 19 4 4 SER HA H 4.51 0.02 1 20 4 4 SER HB2 H 3.88 0.02 2 21 4 4 SER HB3 H 3.98 0.02 2 22 4 4 SER CA C 58.60 0.02 1 23 4 4 SER CB C 63.50 0.05 1 24 4 4 SER N N 117.62 0.05 1 25 5 5 ASP H H 8.08 0.02 1 26 5 5 ASP HA H 5.08 0.02 1 27 5 5 ASP HB2 H 2.60 0.02 2 28 5 5 ASP HB3 H 3.18 0.02 2 29 5 5 ASP CA C 50.68 0.02 1 30 5 5 ASP CB C 43.27 0.05 1 31 5 5 ASP N N 127.84 0.05 1 32 6 6 PRO HA H 4.29 0.02 1 33 6 6 PRO HB2 H 2.04 0.02 2 34 6 6 PRO HB3 H 2.40 0.02 2 35 6 6 PRO HD2 H 3.94 0.02 2 36 6 6 PRO HD3 H 3.98 0.02 2 37 6 6 PRO HG2 H 2.10 0.02 1 38 6 6 PRO HG3 H 2.10 0.02 1 39 6 6 PRO CA C 64.90 0.05 1 40 6 6 PRO CB C 32.30 0.05 1 41 7 7 ARG H H 8.54 0.02 1 42 7 7 ARG HA H 4.26 0.02 1 43 7 7 ARG HB2 H 1.92 0.02 2 44 7 7 ARG HB3 H 1.97 0.02 2 45 7 7 ARG HD2 H 3.17 0.02 2 46 7 7 ARG HD3 H 3.22 0.02 2 47 7 7 ARG HE H 7.48 0.02 1 48 7 7 ARG HG2 H 1.64 0.02 2 49 7 7 ARG HG3 H 1.77 0.02 2 50 7 7 ARG CA C 56.70 0.05 1 51 7 7 ARG CB C 29.90 0.05 1 52 7 7 ARG CD C 43.16 0.05 1 53 7 7 ARG CG C 30.20 0.05 1 54 7 7 ARG N N 119.31 0.05 1 55 8 8 CYS H H 7.99 0.02 1 56 8 8 CYS HA H 4.44 0.02 1 57 8 8 CYS HB2 H 3.18 0.02 2 58 8 8 CYS HB3 H 3.38 0.02 2 59 8 8 CYS CA C 56.46 0.05 1 60 8 8 CYS CB C 43.27 0.05 1 61 8 8 CYS N N 121.68 0.05 1 62 9 9 ARG H H 8.21 0.02 1 63 9 9 ARG HA H 4.19 0.02 1 64 9 9 ARG HB2 H 1.79 0.02 2 65 9 9 ARG HB3 H 1.79 0.02 2 66 9 9 ARG HD2 H 3.08 0.02 2 67 9 9 ARG HD3 H 3.57 0.02 2 68 9 9 ARG HE H 7.11 0.02 1 69 9 9 ARG HG2 H 1.46 0.02 2 70 9 9 ARG HG3 H 1.55 0.02 2 71 9 9 ARG CA C 56.30 0.05 1 72 9 9 ARG CB C 29.90 0.05 1 73 9 9 ARG CD C 43.06 0.05 1 74 9 9 ARG CG C 26.9 0.05 1 75 9 9 ARG N N 125.64 0.05 1 76 10 10 TYR H H 7.66 0.02 1 77 10 10 TYR HA H 4.56 0.02 1 78 10 10 TYR HB2 H 2.98 0.02 2 79 10 10 TYR HB3 H 3.05 0.02 2 80 10 10 TYR HD1 H 7.07 0.02 1 81 10 10 TYR HD2 H 7.07 0.02 1 82 10 10 TYR HE1 H 6.84 0.02 1 83 10 10 TYR HE2 H 6.84 0.02 1 84 10 10 TYR HH H 9.82 0.02 1 85 10 10 TYR CA C 57.60 0.05 1 86 10 10 TYR CB C 37.88 0.05 1 87 10 10 TYR N N 122.85 0.05 1 88 11 11 ARG H H 8.01 0.02 1 89 11 11 ARG HA H 4.20 0.02 1 90 11 11 ARG HB2 H 1.69 0.02 2 91 11 11 ARG HB3 H 1.78 0.02 2 92 11 11 ARG HD2 H 3.08 0.02 2 93 11 11 ARG HD3 H 3.15 0.02 2 94 11 11 ARG HE H 7.23 0.02 1 95 11 11 ARG HG2 H 1.35 0.02 2 96 11 11 ARG HG3 H 1.39 0.02 2 97 11 11 ARG CA C 58.10 0.02 1 98 11 11 ARG CB C 30.14 0.02 1 99 11 11 ARG CD C 43.2 0.02 1 100 11 11 ARG CG C 27.2 0.02 1 101 11 11 ARG N N 122.42 0.05 1 102 12 12 CYS H H 8.29 0.02 1 103 12 12 CYS HA H 4.66 0.20 1 104 12 12 CYS HB2 H 3.19 0.20 2 105 12 12 CYS HB3 H 3.26 0.20 2 106 12 12 CYS CA C 54.80 0.02 1 107 12 12 CYS CB C 43.07 0.02 1 108 12 12 CYS N N 124.30 0.02 1 109 13 13 ARG H H 7.84 0.02 1 110 13 13 ARG HA H 4.17 0.02 1 111 13 13 ARG HB2 H 1.78 0.02 2 112 13 13 ARG HB3 H 1.83 0.02 2 113 13 13 ARG HD2 H 3.19 0.02 2 114 13 13 ARG HD3 H 3.19 0.02 2 115 13 13 ARG HE H 7.16 0.02 1 116 13 13 ARG HG2 H 1.55 0.02 2 117 13 13 ARG HG3 H 1.69 0.02 2 118 13 13 ARG CA C 57.50 0.02 1 119 13 13 ARG CB C 29.94 0.02 1 120 13 13 ARG CD C 43.25 0.02 1 121 13 13 ARG CG C 27.00 0.02 1 122 13 13 ARG N N 130.00 0.02 1 stop_ save_