data_6237 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of alpha-Conotoxin OmIA ; _BMRB_accession_number 6237 _BMRB_flat_file_name bmr6237.str _Entry_type original _Submission_date 2004-06-14 _Accession_date 2004-06-14 _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 S.-W. . . 2 Kim D.-H. . . 3 Olivera B. M. . 4 McIntosh J. M. . 5 Han K.-H. . . 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" 79 "coupling constants" 11 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-08-24 original author . stop_ _Original_release_date 2007-08-24 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution conformation of a neuronal nicotinic acetylcholine receptor antagonist alpha-conotoxin OmIA that discriminates alpha3 vs. alpha6 nAChR subtypes ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16678128 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chi S.-W. . . 2 Kim D.-H. . . 3 Olivera B. M. . 4 McIntosh J. M. . 5 Han K.-H. . . stop_ _Journal_abbreviation 'Biochem. Biophys. Res. Commun.' _Journal_volume 345 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 248 _Page_last 254 _Year 2006 _Details . loop_ _Keyword alpha-helix beta-turn 'C-terminal amidation' 'two disulfide bonds' stop_ save_ ################################## # Molecular system description # ################################## save_system_OmIA _Saveframe_category molecular_system _Mol_system_name 'alpha-conotoxin OmIA' _Abbreviation_common OmIA _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'alpha-conotoxin OmIA' $OmIA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_OmIA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'alpha-conotoxin OmIA' _Abbreviation_common 'alpha-conotoxin OmIA' _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 18 _Mol_residue_sequence GCCSHPACNVNNPHICGX loop_ _Residue_seq_code _Residue_label 1 GLY 2 CYS 3 CYS 4 SER 5 HIS 6 PRO 7 ALA 8 CYS 9 ASN 10 VAL 11 ASN 12 ASN 13 PRO 14 HIS 15 ILE 16 CYS 17 GLY 18 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 2GCZ "Solution Structure Of Alpha-Conotoxin Omia" 94.12 18 100.00 100.00 2.32e-01 EMBL CCB84446 "alpha-conotoxin precursor RegIIA [Conus regius]" 94.12 65 100.00 100.00 1.08e-02 GB AIC77099 "conotoxin Im1.2 precursor, partial [Conus imperialis]" 94.12 39 100.00 100.00 3.20e-02 SP P0C1R7 "RecName: Full=Alpha-conotoxin OmIA; Flags: Precursor [Conus omaria]" 94.12 17 100.00 100.00 2.36e-01 SP P85013 "RecName: Full=Alpha-conotoxin-like Reg2a [Conus regius]" 94.12 16 100.00 100.00 2.40e-01 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 'AMINO GROUP' _BMRB_code . _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 21 12:32:37 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 H . 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 $OmIA 'Conus omaria' 89429 Eukaryota Metazoa Conus omaria 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 $OmIA 'chemical synthesis' . . . . . 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 $OmIA 4.8 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1B loop_ _Task collection stop_ _Details Varian save_ save_NMRview _Saveframe_category software _Name NMRView _Version 5.0.4 loop_ _Task 'data analysis' stop_ _Details 'Merck & Co Inc' save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Task 'structure refinement' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _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_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.1 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_cond_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.1 . pH pressure 1 . atm temperature 288 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'alpha-conotoxin OmIA' _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 GLY HA2 H 3.932 0.01 1 2 . 2 CYS H H 8.938 0.01 1 3 . 2 CYS HB2 H 3.411 0.01 2 4 . 2 CYS HB3 H 2.843 0.01 2 5 . 2 CYS HA H 4.689 0.01 1 6 . 3 CYS H H 8.747 0.01 1 7 . 3 CYS HB2 H 3.331 0.01 2 8 . 3 CYS HB3 H 2.862 0.01 2 9 . 3 CYS HA H 4.437 0.01 1 10 . 4 SER H H 8.038 0.01 1 11 . 4 SER HB2 H 3.838 0.01 1 12 . 4 SER HB3 H 3.838 0.01 1 13 . 4 SER HA H 4.339 0.01 1 14 . 5 HIS H H 8.187 0.01 1 15 . 5 HIS HB2 H 3.351 0.01 1 16 . 5 HIS HB3 H 3.351 0.01 1 17 . 5 HIS HA H 5.198 0.01 1 18 . 5 HIS HE1 H 7.37 0.01 3 19 . 6 PRO HB2 H 2.389 0.01 2 20 . 6 PRO HB3 H 2.151 0.01 2 21 . 6 PRO HG2 H 1.978 0.01 2 22 . 6 PRO HD2 H 4.008 0.01 2 23 . 6 PRO HD3 H 3.884 0.01 2 24 . 6 PRO HA H 4.282 0.01 1 25 . 7 ALA H H 8.477 0.01 1 26 . 7 ALA HA H 4.189 0.01 1 27 . 7 ALA HB H 1.365 0.01 1 28 . 8 CYS H H 7.695 0.01 1 29 . 8 CYS HB2 H 3.818 0.01 2 30 . 8 CYS HB3 H 3.221 0.01 2 31 . 8 CYS HA H 4.425 0.01 1 32 . 9 ASN H H 8.572 0.01 1 33 . 9 ASN HB2 H 2.933 0.01 2 34 . 9 ASN HB3 H 2.789 0.01 2 35 . 9 ASN HA H 4.519 0.01 1 36 . 9 ASN HD21 H 7.033 0.01 2 37 . 9 ASN HD22 H 7.824 0.01 2 38 . 10 VAL H H 7.955 0.01 1 39 . 10 VAL HG2 H 2.139 0.01 1 40 . 10 VAL HA H 3.892 0.01 1 41 . 10 VAL HB H 0.967 0.01 1 42 . 10 VAL HG1 H 2.139 0.01 1 43 . 11 ASN H H 7.646 0.01 1 44 . 11 ASN HB2 H 2.900 0.01 2 45 . 11 ASN HB3 H 2.739 0.01 2 46 . 11 ASN HA H 4.721 0.01 1 47 . 11 ASN HD21 H 6.960 0.01 1 48 . 11 ASN HD22 H 6.960 0.01 1 49 . 12 ASN H H 7.792 0.01 1 50 . 12 ASN HB2 H 2.765 0.01 2 51 . 12 ASN HB3 H 2.661 0.01 2 52 . 12 ASN HA H 5.206 0.01 1 53 . 12 ASN HD21 H 7.282 0.01 1 54 . 12 ASN HD22 H 7.282 0.01 1 55 . 13 PRO HB2 H 2.257 0.01 2 56 . 13 PRO HB3 H 2.014 0.01 2 57 . 13 PRO HG2 H 1.847 0.01 2 58 . 13 PRO HG3 H 1.722 0.01 2 59 . 13 PRO HD2 H 3.670 0.01 2 60 . 13 PRO HD3 H 3.514 0.01 2 61 . 13 PRO HA H 4.458 0.01 1 62 . 14 HIS H H 8.781 0.01 1 63 . 14 HIS HB2 H 3.293 0.01 1 64 . 14 HIS HB3 H 3.293 0.01 1 65 . 14 HIS HA H 4.600 0.01 1 66 . 14 HIS HE1 H 7.311 0.01 3 67 . 15 ILE H H 7.519 0.01 1 68 . 15 ILE HG12 H 1.570 0.01 1 69 . 15 ILE HG13 H 1.570 0.01 1 70 . 15 ILE HA H 4.202 0.01 1 71 . 15 ILE HB H 1.930 0.01 1 72 . 15 ILE HG2 H 1.178 0.01 1 73 . 15 ILE HD1 H 0.912 0.01 1 74 . 16 CYS H H 8.251 0.01 1 75 . 16 CYS HB2 H 3.293 0.01 2 76 . 16 CYS HB3 H 2.768 0.01 2 77 . 16 CYS HA H 4.918 0.01 1 78 . 17 GLY H H 8.219 0.01 1 79 . 17 GLY HA2 H 3.951 0.01 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants_set_1 _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name 'alpha-conotoxin OmIA' _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 2 CYS H 2 CYS HA 7.70 . . 0.01 2 3JHNHA 3 CYS H 3 CYS HA 5.93 . . 0.01 3 3JHNHA 4 SER H 4 SER HA 9.01 . . 0.01 4 3JHNHA 5 HIS H 5 HIS HA 9.74 . . 0.01 5 3JHNHA 7 ALA H 7 ALA HA 6.73 . . 0.01 6 3JHNHA 9 ASN H 9 ASN HA 3.99 . . 0.01 7 3JHNHA 10 VAL H 10 VAL HA 4.00 . . 0.01 8 3JHNHA 12 ASN H 12 ASN HA 9.58 . . 0.01 9 3JHNHA 14 HIS H 14 HIS HA 9.62 . . 0.01 10 3JHNHA 15 ILE H 15 ILE HA 9.26 . . 0.01 11 3JHNHA 17 GLY H 17 GLY HA 11.80 . . 0.01 stop_ save_