data_19501 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; A novel 4/7-conotoxin LvIA from Conus lividus that selectively blocks 32 vs. 6/323 nicotinic acetylcholine receptors ; _BMRB_accession_number 19501 _BMRB_flat_file_name bmr19501.str _Entry_type original _Submission_date 2013-09-16 _Accession_date 2013-09-16 _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 Schroeder Christina I. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 73 "13C chemical shifts" 40 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-04-24 update BMRB 'update entry citation' 2014-02-10 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'A novel 4/7-conotoxin LvIA from Conus lividus that selectively blocks 32 vs. 6/323 nicotinic acetylcholine receptors.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24398291 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Luo Sulan . . 2 Zhangsun Dongting . . 3 Schroeder Christina I. . 4 Zhu Xiaopeng . . 5 Hu Yuanyan . . 6 Wu Yong . . 7 Weltzin Maegan M. . 8 Eberhard Spencer . . 9 Kaas Quentin . . 10 Craik David J. . 11 McIntosh 'J. Michael' . . 12 Whiteaker Paul . . stop_ _Journal_abbreviation 'FASEB J.' _Journal_name_full 'FASEB journal : official publication of the Federation of American Societies for Experimental Biology' _Journal_volume 28 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1842 _Page_last 1853 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Novel 4/7-Conotoxin LvIA' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Novel 4/7-Conotoxin LvIA' $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 1686.907 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 16 _Mol_residue_sequence GCCSHPACNVDHPEIC 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 ASP 12 HIS 13 PRO 14 GLU 15 ILE 16 CYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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 2MDQ "A Novel 4/7-conotoxin Lvia From Conus Lividus That Selectively Blocks 3 2 Vs. 6/3 2 3 Nicotinic Acetylcholine Receptors" 100.00 17 100.00 100.00 1.38e-01 EMBL CCP46959 "alpha-conotoxin LvIA precursor, partial [Conus lividus]" 100.00 37 100.00 100.00 2.51e-02 GB AAD31913 "alpha A conotoxin Tx2 precursor [Conus textile]" 93.75 66 100.00 100.00 1.11e-01 SP L8BU87 "RecName: Full=Alpha-conotoxin LvIA; Short=Alpha-CTxLvIA; Flags: Precursor" 100.00 37 100.00 100.00 2.51e-02 SP Q9XZK7 "RecName: Full=Alpha-conotoxin-like Tx2; Flags: Precursor" 93.75 66 100.00 100.00 1.11e-01 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 . . . . . . 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' . . . . . 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 $entity 1.5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1.5 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' 'chemical shift calculation' 'peak picking' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ 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_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing 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-13C_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_DQF-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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_2 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4 . pH pressure 1 . atm temperature 297.5 17.5 K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4 . pH temperature 298 . 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 C 13 'methyl protons' ppm 0 internal direct . . . . DSS H 1 'methyl protons' ppm 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_ _Experiment_label '2D 1H-13C HSQC' '2D 1H-1H NOESY' 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 'Novel 4/7-Conotoxin LvIA' _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 3.879 0.000 1 2 1 1 GLY HA3 H 3.958 0.000 1 3 1 1 GLY CA C 43.110 0.069 1 4 2 2 CYS H H 8.909 0.000 1 5 2 2 CYS HA H 4.656 0.000 1 6 2 2 CYS HB2 H 3.293 0.000 1 7 2 2 CYS HB3 H 2.763 0.000 1 8 2 2 CYS CA C 57.748 0.000 1 9 2 2 CYS CB C 41.793 0.009 1 10 3 3 CYS H H 8.704 0.000 1 11 3 3 CYS HA H 4.482 0.000 1 12 3 3 CYS HB2 H 3.345 0.000 1 13 3 3 CYS HB3 H 2.821 0.000 1 14 3 3 CYS CA C 55.749 0.000 1 15 3 3 CYS CB C 36.486 0.000 1 16 4 4 SER H H 7.916 0.000 1 17 4 4 SER HA H 4.375 0.000 1 18 4 4 SER HB2 H 3.830 0.000 1 19 4 4 SER HB3 H 3.830 0.000 1 20 4 4 SER CA C 58.952 0.000 1 21 4 4 SER CB C 62.726 0.000 1 22 5 5 HIS H H 8.131 0.000 1 23 5 5 HIS HA H 5.222 0.000 1 24 5 5 HIS HB2 H 3.376 0.000 1 25 5 5 HIS HB3 H 3.376 0.000 1 26 5 5 HIS CA C 52.322 0.000 1 27 5 5 HIS CB C 29.081 0.000 1 28 6 6 PRO HA H 4.295 0.000 1 29 6 6 PRO HB2 H 2.422 0.000 1 30 6 6 PRO HB3 H 2.422 0.000 1 31 6 6 PRO HG2 H 2.199 0.000 1 32 6 6 PRO HG3 H 2.026 0.000 1 33 6 6 PRO HD2 H 4.047 0.000 1 34 6 6 PRO HD3 H 3.945 0.000 1 35 6 6 PRO CA C 66.072 0.000 1 36 6 6 PRO CB C 32.134 0.000 1 37 6 6 PRO CG C 27.289 0.023 1 38 6 6 PRO CD C 51.016 0.000 1 39 7 7 ALA H H 8.460 0.000 1 40 7 7 ALA HA H 4.183 0.000 1 41 7 7 ALA HB H 1.389 0.000 1 42 7 7 ALA CA C 54.158 0.000 1 43 7 7 ALA CB C 18.250 0.000 1 44 8 8 CYS H H 7.571 0.000 1 45 8 8 CYS HA H 4.600 0.000 1 46 8 8 CYS HB2 H 3.293 0.000 1 47 8 8 CYS HB3 H 3.293 0.000 1 48 8 8 CYS CA C 55.872 0.000 1 49 8 8 CYS CB C 41.086 0.000 1 50 9 9 ASN H H 8.578 0.000 1 51 9 9 ASN HA H 4.605 0.000 1 52 9 9 ASN HB2 H 2.991 0.000 1 53 9 9 ASN HB3 H 2.803 0.000 1 54 9 9 ASN CA C 53.627 0.000 1 55 9 9 ASN CB C 39.242 0.002 1 56 10 10 VAL H H 7.945 0.000 1 57 10 10 VAL HA H 3.905 0.000 1 58 10 10 VAL HB H 2.163 0.000 1 59 10 10 VAL HG1 H 1.016 0.000 1 60 10 10 VAL HG2 H 1.016 0.000 1 61 10 10 VAL CA C 64.195 0.000 1 62 10 10 VAL CB C 31.926 0.000 1 63 10 10 VAL CG2 C 20.910 0.000 1 64 11 11 ASP H H 7.565 0.000 1 65 11 11 ASP HA H 4.707 0.000 1 66 11 11 ASP HB2 H 2.830 0.000 1 67 11 11 ASP HB3 H 2.738 0.000 1 68 11 11 ASP CA C 52.954 0.000 1 69 11 11 ASP CB C 38.561 0.012 1 70 12 12 HIS H H 7.908 0.000 1 71 12 12 HIS HA H 5.195 0.000 1 72 12 12 HIS HB2 H 3.264 0.000 1 73 12 12 HIS HB3 H 3.073 0.000 1 74 12 12 HIS CA C 54.239 0.000 1 75 12 12 HIS CB C 28.650 0.000 1 76 13 13 PRO HA H 4.513 0.000 1 77 13 13 PRO HB2 H 2.004 0.000 1 78 13 13 PRO HB3 H 2.348 0.000 1 79 13 13 PRO HG2 H 2.080 0.000 1 80 13 13 PRO HG3 H 2.080 0.000 1 81 13 13 PRO HD2 H 3.615 0.000 1 82 13 13 PRO HD3 H 3.500 0.000 1 83 13 13 PRO CA C 64.665 0.000 1 84 13 13 PRO CB C 31.442 0.092 1 85 13 13 PRO CG C 27.294 0.000 1 86 13 13 PRO CD C 50.280 0.034 1 87 14 14 GLU H H 9.151 0.000 1 88 14 14 GLU HA H 4.343 0.000 1 89 14 14 GLU HB2 H 2.152 0.000 1 90 14 14 GLU HB3 H 2.080 0.000 1 91 14 14 GLU HG2 H 2.573 0.000 1 92 14 14 GLU HG3 H 2.432 0.000 1 93 14 14 GLU CA C 57.340 0.000 1 94 14 14 GLU CB C 27.903 0.011 1 95 14 14 GLU CG C 33.816 0.003 1 96 15 15 ILE H H 7.596 0.000 1 97 15 15 ILE HA H 4.301 0.000 1 98 15 15 ILE HB H 1.955 0.000 1 99 15 15 ILE HG12 H 1.661 0.000 1 100 15 15 ILE HG13 H 1.192 0.000 1 101 15 15 ILE HG2 H 0.927 0.000 1 102 15 15 ILE HD1 H 0.811 0.000 1 103 15 15 ILE CA C 61.870 0.000 1 104 15 15 ILE CB C 39.198 0.000 1 105 15 15 ILE CG1 C 27.394 0.000 1 106 15 15 ILE CG2 C 17.667 0.000 1 107 15 15 ILE CD1 C 12.534 0.000 1 108 16 16 CYS H H 8.207 0.000 1 109 16 16 CYS HA H 4.872 0.000 1 110 16 16 CYS HB2 H 2.757 0.000 1 111 16 16 CYS HB3 H 3.300 0.000 1 112 16 16 CYS CA C 53.566 0.000 1 113 16 16 CYS CB C 38.612 0.040 1 stop_ save_