data_15436 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; alpha-RgIA, a Novel Conotoxin That Blocks the alpha9alpha10 nAChR ; _BMRB_accession_number 15436 _BMRB_flat_file_name bmr15436.str _Entry_type new _Submission_date 2007-08-16 _Accession_date 2007-08-16 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'related to 15367,15368 and 15435' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Feng Zhi-Ping . . 2 Ellison Michael . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 74 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-03 update BMRB 'complete entry citation' 2008-03-13 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 15367 RgIA 15368 'RgIA (mutant)' 15435 RgIA 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 337 _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 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 alpha-RgIA $alpha-RgIA 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_alpha-RgIA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common alpha-RgIA _Molecular_mass 1580.875 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 13 _Mol_residue_sequence GCCSDVRCRYRCR loop_ _Residue_seq_code _Residue_label 1 GLY 2 CYS 3 CYS 4 SER 5 ASP 6 VAL 7 ARG 8 CYS 9 ARG 10 TYR 11 ARG 12 CYS 13 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 alpha-RgIA 2 CYS SG alpha-RgIA 8 CYS SG 1 disulphide alpha-RgIA 3 CYS SG alpha-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 $alpha-RgIA . 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 $alpha-RgIA 'chemical synthesis' . . . . F-moc 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 $alpha-RgIA 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 _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . 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-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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 . K pH 4.6 . pH 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 H 1 protons ppm 4.766 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-1H NOESY' '2D 1H-1H TOCSY' '2D DQF-COSY' 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 alpha-RgIA _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 3.58 0.02 1 2 1 1 GLY HA3 H 3.58 0.02 1 3 2 2 CYS H H 8.88 0.02 1 4 2 2 CYS HA H 4.77 0.02 1 5 2 2 CYS HB2 H 3.08 0.02 2 6 2 2 CYS HB3 H 3.44 0.02 2 7 3 3 CYS H H 8.54 0.02 1 8 3 3 CYS HA H 4.78 0.02 1 9 3 3 CYS HB2 H 2.99 0.02 2 10 3 3 CYS HB3 H 3.35 0.02 2 11 4 4 SER H H 8.13 0.02 1 12 4 4 SER HA H 4.55 0.02 1 13 4 4 SER HB2 H 3.94 0.02 2 14 4 4 SER HB3 H 4.03 0.02 2 15 5 5 ASP H H 8.04 0.02 1 16 5 5 ASP HA H 4.91 0.02 1 17 5 5 ASP HB2 H 2.67 0.02 2 18 5 5 ASP HB3 H 3.09 0.02 2 19 6 6 VAL H H 8.67 0.02 1 20 6 6 VAL HA H 3.93 0.02 1 21 6 6 VAL HB H 2.25 0.02 1 22 6 6 VAL HG1 H 1.06 0.02 1 23 6 6 VAL HG2 H 1.06 0.02 1 24 7 7 ARG H H 8.54 0.02 1 25 7 7 ARG HA H 4.32 0.02 1 26 7 7 ARG HB2 H 1.82 0.02 2 27 7 7 ARG HB3 H 1.95 0.02 2 28 7 7 ARG HD2 H 3.22 0.02 1 29 7 7 ARG HD3 H 3.22 0.02 1 30 7 7 ARG HE H 7.53 0.02 1 31 7 7 ARG HG2 H 1.71 0.02 1 32 7 7 ARG HG3 H 1.71 0.02 1 33 8 8 CYS H H 8.00 0.02 1 34 8 8 CYS HA H 4.55 0.02 1 35 8 8 CYS HB2 H 3.09 0.02 2 36 8 8 CYS HB3 H 3.40 0.02 2 37 9 9 ARG H H 8.25 0.02 1 38 9 9 ARG HA H 4.25 0.02 1 39 9 9 ARG HB2 H 1.84 0.02 1 40 9 9 ARG HB3 H 1.84 0.02 1 41 9 9 ARG HD2 H 3.14 0.02 1 42 9 9 ARG HD3 H 3.14 0.02 1 43 9 9 ARG HE H 7.11 0.02 1 44 9 9 ARG HG2 H 1.49 0.02 2 45 9 9 ARG HG3 H 1.59 0.02 2 46 10 10 TYR H H 7.68 0.02 1 47 10 10 TYR HA H 4.62 0.02 1 48 10 10 TYR HB2 H 3.03 0.02 2 49 10 10 TYR HB3 H 3.12 0.02 2 50 10 10 TYR HD1 H 7.13 0.02 1 51 10 10 TYR HD2 H 7.13 0.02 1 52 10 10 TYR HE1 H 6.89 0.02 1 53 11 11 ARG H H 8.08 0.02 1 54 11 11 ARG HA H 4.29 0.02 1 55 11 11 ARG HB2 H 1.76 0.02 2 56 11 11 ARG HB3 H 1.85 0.02 2 57 11 11 ARG HD2 H 3.21 0.02 2 58 11 11 ARG HD3 H 3.18 0.02 2 59 11 11 ARG HE H 7.16 0.02 1 60 11 11 ARG HG2 H 1.47 0.02 1 61 11 11 ARG HG3 H 1.47 0.02 1 62 12 12 CYS H H 8.34 0.02 1 63 12 12 CYS HA H 4.71 0.02 1 64 12 12 CYS HB2 H 3.26 0.02 1 65 12 12 CYS HB3 H 3.26 0.02 1 66 13 13 ARG H H 7.88 0.02 1 67 13 13 ARG HA H 4.22 0.02 1 68 13 13 ARG HB2 H 1.75 0.02 2 69 13 13 ARG HB3 H 1.87 0.02 2 70 13 13 ARG HD2 H 3.23 0.02 1 71 13 13 ARG HD3 H 3.23 0.02 1 72 13 13 ARG HE H 7.21 0.02 1 73 13 13 ARG HG2 H 1.60 0.02 1 74 13 13 ARG HG3 H 1.60 0.02 1 stop_ save_