data_18736 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of a Novel Alpha-Conotoxin TxIB ; _BMRB_accession_number 18736 _BMRB_flat_file_name bmr18736.str _Entry_type original _Submission_date 2012-09-23 _Accession_date 2012-09-23 _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 Luo Sulan . . 2 Zhangsun Dongting . . 3 Wu Yong . . 4 Zhu Xiaopeng . . 5 Hu Yuanyan . . 6 McIntyre Melissa . . 7 Christensen Sean . . 8 Akcan Muharrem . . 9 Craik 'David J.' . . 10 McIntosh 'J. Michael' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 88 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-18 update BMRB 'update entry citation' 2012-12-04 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Characterization of a Novel alpha-Conotoxin from Conus textile That Selectively Targets alpha6/alpha3beta2beta3 Nicotinic Acetylcholine Receptors' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23184959 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Luo Sulan . . 2 Zhangsun Dongting . . 3 Wu Yong . . 4 Zhu Xiaopeng . . 5 Hu Yuanyan . . 6 McIntyre Melissa . . 7 Christensen Sean . . 8 Akcan Muharrem . . 9 Craik David J. . 10 McIntosh 'J. Michael' . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 288 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 894 _Page_last 902 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Conotoxin_TxIB _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Conotoxin_TxIB $Conotoxin_TxIB 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_Conotoxin_TxIB _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Conotoxin_TxIB _Molecular_mass 1746.020 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 17 _Mol_residue_sequence GCCSDPPCRNKHPDLCX loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 CYS 3 3 CYS 4 4 SER 5 5 ASP 6 6 PRO 7 7 PRO 8 8 CYS 9 9 ARG 10 10 ASN 11 11 LYS 12 12 HIS 13 13 PRO 14 14 ASP 15 15 LEU 16 16 CYS 17 17 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-12 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 2LZ5 "Solution Structure Of A Novel Alpha-conotoxin Txib" 94.12 17 100.00 100.00 1.29e-01 EMBL CCM73829 "alpha-conotoxin TxIB precursor, partial [Conus textile]" 94.12 41 100.00 100.00 3.67e-02 SP K4RNX9 "RecName: Full=Alpha-conotoxin TxIB; Contains: RecName: Full=Alpha-conotoxin TxIB(G); Flags: Precursor" 94.12 41 100.00 100.00 3.67e-02 stop_ 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 no _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 $Conotoxin_TxIB 'Cloth-of-gold cone' 6494 Eukaryota Metazoa Conus Textile 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 $Conotoxin_TxIB '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 $Conotoxin_TxIB 3 mg 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CNSSOLVE _Saveframe_category software _Name CNSSOLVE _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_MolPROBITY _Saveframe_category software _Name MolPROBITY _Version . loop_ _Vendor _Address _Electronic_address Richardson . . stop_ loop_ _Task 'Structure validation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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 'Approximately 3 mg of TxIB, 90% H2O, 10% D2O, pH 3.5' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 280 . K pH 3.5 . pH pressure 1 . atm 'ionic strength' 0 . M 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 internal direct . . . 1 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 TOCSY' '2D 1H-1H NOESY' '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 Conotoxin_TxIB _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 3.895 0.000 1 2 1 1 GLY HA3 H 3.895 0.000 1 3 2 2 CYS H H 8.939 0.000 1 4 2 2 CYS HA H 4.514 0.000 1 5 2 2 CYS HB2 H 3.241 0.000 1 6 2 2 CYS HB3 H 2.645 0.000 1 7 3 3 CYS H H 8.753 0.001 1 8 3 3 CYS HA H 4.468 0.000 1 9 3 3 CYS HB2 H 2.791 0.000 1 10 3 3 CYS HB3 H 3.332 0.000 1 11 4 4 SER H H 7.910 0.000 1 12 4 4 SER HA H 4.622 0.000 1 13 4 4 SER HB2 H 4.041 0.000 1 14 4 4 SER HB3 H 3.961 0.000 1 15 5 5 ASP H H 7.980 0.001 1 16 5 5 ASP HA H 5.356 0.001 1 17 5 5 ASP HB2 H 2.769 0.000 1 18 5 5 ASP HB3 H 3.159 0.000 1 19 6 6 PRO HA H 4.224 0.000 1 20 6 6 PRO HB2 H 2.167 0.002 1 21 6 6 PRO HB3 H 2.321 0.000 1 22 6 6 PRO HG2 H 2.299 0.001 1 23 6 6 PRO HG3 H 2.047 0.001 1 24 6 6 PRO HD2 H 4.337 0.000 1 25 6 6 PRO HD3 H 3.855 0.000 1 26 7 7 PRO HA H 4.384 0.000 1 27 7 7 PRO HB2 H 1.863 0.000 1 28 7 7 PRO HB3 H 2.282 0.001 1 29 7 7 PRO HG2 H 1.993 0.000 1 30 7 7 PRO HG3 H 2.056 0.000 1 31 7 7 PRO HD2 H 3.630 0.000 1 32 7 7 PRO HD3 H 3.630 0.000 1 33 8 8 CYS H H 7.639 0.001 1 34 8 8 CYS HA H 4.304 0.000 1 35 8 8 CYS HB2 H 3.345 0.000 1 36 8 8 CYS HB3 H 3.345 0.000 1 37 9 9 ARG H H 8.752 0.001 1 38 9 9 ARG HA H 4.004 0.001 1 39 9 9 ARG HB2 H 2.026 0.000 1 40 9 9 ARG HB3 H 1.913 0.000 1 41 9 9 ARG HG2 H 1.532 0.000 1 42 9 9 ARG HG3 H 1.726 0.000 1 43 9 9 ARG HD2 H 3.297 0.000 1 44 9 9 ARG HD3 H 3.297 0.000 1 45 9 9 ARG HE H 7.251 0.000 1 46 9 9 ARG HH11 H 7.067 0.000 1 47 9 9 ARG HH21 H 6.633 0.000 1 48 9 9 ARG HH22 H 6.633 0.000 1 49 10 10 ASN H H 8.516 0.000 1 50 10 10 ASN HA H 4.392 0.001 1 51 10 10 ASN HB2 H 2.806 0.000 1 52 10 10 ASN HB3 H 2.806 0.000 1 53 10 10 ASN HD21 H 7.034 0.000 1 54 10 10 ASN HD22 H 7.617 0.000 1 55 11 11 LYS H H 7.321 0.001 1 56 11 11 LYS HA H 4.246 0.000 1 57 11 11 LYS HB2 H 1.813 0.000 1 58 11 11 LYS HB3 H 1.680 0.000 1 59 11 11 LYS HG2 H 1.371 0.001 1 60 11 11 LYS HG3 H 1.518 0.000 1 61 12 12 HIS H H 7.663 0.001 1 62 12 12 HIS HA H 5.189 0.000 1 63 12 12 HIS HB2 H 3.341 0.000 1 64 12 12 HIS HB3 H 3.059 0.001 1 65 12 12 HIS HD2 H 7.671 0.000 1 66 12 12 HIS HE1 H 8.781 0.000 1 67 13 13 PRO HA H 4.451 0.000 1 68 13 13 PRO HB2 H 2.328 0.001 1 69 13 13 PRO HB3 H 2.328 0.001 1 70 13 13 PRO HG2 H 2.042 0.001 1 71 13 13 PRO HG3 H 2.042 0.001 1 72 13 13 PRO HD2 H 3.633 0.000 1 73 13 13 PRO HD3 H 3.362 0.000 1 74 14 14 ASP H H 8.806 0.000 1 75 14 14 ASP HA H 4.450 0.000 1 76 14 14 ASP HB2 H 2.751 0.001 1 77 14 14 ASP HB3 H 2.849 0.000 1 78 15 15 LEU H H 7.636 0.001 1 79 15 15 LEU HA H 4.373 0.001 1 80 15 15 LEU HB2 H 1.825 0.000 1 81 15 15 LEU HB3 H 1.825 0.000 1 82 15 15 LEU HG H 1.559 0.001 1 83 15 15 LEU HD1 H 0.766 0.001 1 84 15 15 LEU HD2 H 0.850 0.001 1 85 16 16 CYS H H 7.744 0.000 1 86 16 16 CYS HA H 4.940 0.000 1 87 16 16 CYS HB2 H 2.651 0.000 1 88 16 16 CYS HB3 H 3.334 0.000 1 stop_ save_