data_15031 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of alpha-Conotoxin BuIA ; _BMRB_accession_number 15031 _BMRB_flat_file_name bmr15031.str _Entry_type original _Submission_date 2006-11-14 _Accession_date 2006-11-14 _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 Chi Seung-Wook . . 2 Kim Do-Hyoung . . 3 Olivera Baldomera . . 4 McIntosh J. Michael . 5 Han Kyou-Hoon . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 58 "coupling constants" 8 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-05-09 original author . stop_ _Original_release_date 2007-05-09 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR structure determination of alpha-conotoxin BuIA, a novel neuronal nicotinic acetylcholine receptor antagonist with an unusual 4/4 disulfide scaffold. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16979596 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chi Seung-Wook . . 2 Kim Do-Hyoung . . 3 Olivera Baldomera . . 4 McIntosh J. Michael . 5 Han Kyou-Hoon . . stop_ _Journal_abbreviation 'Biochem. Biophys. Res. Commun.' _Journal_volume 349 _Journal_issue 4 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1228 _Page_last 1234 _Year 2006 _Details . loop_ _Keyword alpha-conotoxin NMR structure stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'alpha-conotoxin BuIA' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Alpha-conotoxin BuIA' $Alpha-conotoxin_BuIA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Alpha-conotoxin_BuIA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Alpha-conotoxin_BuIA _Molecular_mass . _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'nicotinic receptor antagonist' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 14 _Mol_residue_sequence GCCSTPPCAVLYCX loop_ _Residue_seq_code _Residue_label 1 GLY 2 CYS 3 CYS 4 SER 5 THR 6 PRO 7 PRO 8 CYS 9 ALA 10 VAL 11 LEU 12 TYR 13 CYS 14 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'AMINO GROUP' _BMRB_code NH2 _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? N N N . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N HN1 ? ? SING N HN2 ? ? 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-conotoxin_BuIA 'Conus bullatus' 89438 Eukaryota Metazoa Conus bullatus 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 _Details $Alpha-conotoxin_BuIA 'chemical synthesis' . . . . . 'This sequence occurs naturally in Conus bullatus.' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '5mM alpha-conotoxin BuIA; 90% H2O, 10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Alpha-conotoxin_BuIA 5 mM none H2O 90 % none D2O 10 % none stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'A Brunger, P Adams, M Clore, P Gros, M Nilges and R Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_1 save_ save_2D_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label $sample_1 save_ save_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label $sample_1 save_ save_2D_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_1 save_ save_2D_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label $sample_1 save_ save_DQF-COSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name 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' 0 . mM pH 3.04 . pH pressure 1 . atm temperature 278 . 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 H 1 'methyl protons' ppm 0.0 internal direct . . . 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $VNMR stop_ loop_ _Experiment_label '2D TOCSY' 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-conotoxin BuIA' _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 3.934 0.01 1 2 1 1 GLY HA3 H 3.934 0.01 1 3 2 2 CYS H H 9.171 0.01 1 4 2 2 CYS HA H 4.274 0.01 1 5 2 2 CYS HB2 H 3.232 0.01 2 6 2 2 CYS HB3 H 2.841 0.01 2 7 3 3 CYS H H 8.732 0.01 1 8 3 3 CYS HA H 4.570 0.01 1 9 3 3 CYS HB2 H 3.408 0.01 2 10 3 3 CYS HB3 H 2.872 0.01 2 11 4 4 SER H H 7.837 0.01 1 12 4 4 SER HA H 4.093 0.01 1 13 4 4 SER HB2 H 3.939 0.01 2 14 4 4 SER HB3 H 3.999 0.01 2 15 5 5 THR H H 8.050 0.01 1 16 5 5 THR HA H 4.940 0.01 1 17 5 5 THR HB H 4.376 0.01 1 18 5 5 THR HG2 H 1.340 0.01 1 19 6 6 PRO HA H 4.560 0.01 1 20 6 6 PRO HB2 H 2.330 0.01 2 21 6 6 PRO HB3 H 2.150 0.01 2 22 6 6 PRO HG2 H 1.940 0.01 1 23 6 6 PRO HG3 H 1.940 0.01 1 24 6 6 PRO HD2 H 3.640 0.01 2 25 6 6 PRO HD3 H 3.530 0.01 2 26 7 7 PRO HA H 4.420 0.01 1 27 7 7 PRO HD2 H 3.700 0.01 2 28 7 7 PRO HD3 H 3.620 0.01 2 29 8 8 CYS H H 7.604 0.01 1 30 8 8 CYS HA H 4.423 0.01 1 31 8 8 CYS HB2 H 4.076 0.01 2 32 8 8 CYS HB3 H 2.991 0.01 2 33 9 9 ALA H H 8.694 0.01 1 34 9 9 ALA HA H 4.176 0.01 1 35 9 9 ALA HB H 1.552 0.01 1 36 10 10 VAL H H 7.915 0.01 1 37 10 10 VAL HA H 3.878 0.01 1 38 10 10 VAL HB H 2.113 0.01 1 39 10 10 VAL HG1 H 1.010 0.01 2 40 10 10 VAL HG2 H 0.950 0.01 2 41 11 11 LEU H H 6.869 0.01 1 42 11 11 LEU HA H 4.122 0.01 1 43 11 11 LEU HB2 H 2.112 0.01 2 44 11 11 LEU HG H 1.407 0.01 1 45 11 11 LEU HD1 H 0.700 0.01 1 46 11 11 LEU HD2 H 0.390 0.01 1 47 12 12 TYR H H 7.665 0.01 1 48 12 12 TYR HA H 4.958 0.01 1 49 12 12 TYR HB2 H 3.348 0.01 2 50 12 12 TYR HB3 H 2.842 0.01 2 51 12 12 TYR HD1 H 7.216 0.01 1 52 12 12 TYR HD2 H 7.216 0.01 1 53 12 12 TYR HE1 H 7.149 0.01 1 54 12 12 TYR HE2 H 7.149 0.01 1 55 13 13 CYS H H 8.472 0.01 1 56 13 13 CYS HA H 5.091 0.01 1 57 13 13 CYS HB2 H 3.541 0.01 2 58 13 13 CYS HB3 H 3.250 0.01 2 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constant_list_1 _Saveframe_category coupling_constants _Details . loop_ _Software_label $VNMR stop_ loop_ _Experiment_label DQF-COSY stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name 'Alpha-conotoxin BuIA' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 3 CYS H 3 CYS HA 5.88 . . 0.01 2 3JHNHA 5 THR H 5 THR HA 9.67 . . 0.01 3 3JHNHA 8 CYS H 8 CYS HA 7.99 . . 0.01 4 3JHNHA 9 ALA H 9 ALA HA 5.84 . . 0.01 5 3JHNHA 10 VAL H 10 VAL HA 5.83 . . 0.01 6 3JHNHA 11 LEU H 11 LEU HA 9.65 . . 0.01 7 3JHNHA 12 TYR H 12 TYR HA 9.78 . . 0.01 8 3JHNHA 13 CYS H 13 CYS HA 9.65 . . 0.01 stop_ save_