data_18964 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Characterization of a Novel Alpha4/6-Conotoxin TxIC from Conus textile that Potently Blocks alpha3beta4 Nicotinic Acetylcholine Receptors ; _BMRB_accession_number 18964 _BMRB_flat_file_name bmr18964.str _Entry_type original _Submission_date 2013-01-20 _Accession_date 2013-01-20 _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 Zhu Xiaopeng . . 4 Wu Yong . . 5 Hu Yuanyan . . 6 Christensen Sean . . 7 Akcan Muharrem . . 8 Craik David J. . 9 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" 69 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-10 update BMRB 'update entry citation' 2013-12-20 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 -Conotoxin TxID from Conus textile That Potently Blocks Rat 34 Nicotinic Acetylcholine Receptors.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24200193 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Luo Sulan . . 2 Zhangsun Dongting . . 3 Zhu Xiaopeng . . 4 Wu Yong . . 5 Hu Yuanyan . . 6 Christensen Sean . . 7 Harvey Peta J. . 8 Akcan Muharrem . . 9 Craik David J. . 10 McIntosh 'J. Michael' . . stop_ _Journal_abbreviation 'J. Med. Chem.' _Journal_name_full 'Journal of medicinal chemistry' _Journal_volume 56 _Journal_issue 23 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 9655 _Page_last 9663 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Novel Alpha4/6-Conotoxin TxIC' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Novel Alpha4/6-Conotoxin TxIC' $TxIC 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_TxIC _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common TxIC _Molecular_mass 1493.806 _Mol_thiol_state 'all disulfide' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 16 _Mol_residue_sequence GCCSHPVCSAMSPICX loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 CYS 3 3 CYS 4 4 SER 5 5 HIS 6 6 PRO 7 7 VAL 8 8 CYS 9 9 SER 10 10 ALA 11 11 MET 12 12 SER 13 13 PRO 14 14 ILE 15 15 CYS 16 16 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-11-09 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 2M3I "Characterization Of A Novel Alpha4/6-conotoxin Txic From Conus Textile That Potently Blocks Alpha3beta4 Nicotinic Acetylcholine" 93.75 16 100.00 100.00 2.06e+00 EMBL CCN27219 "alpha-conotoxin TxIC precursor, partial [Conus textile]" 93.75 37 100.00 100.00 4.16e-01 GB AFD18484 "alpha-conotoxin, partial [Conus lividus]" 93.75 31 100.00 100.00 6.12e-01 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 . _Details . 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 $TxIC '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 $TxIC '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 $TxIC ~3 mg 'natural abundance' H2O 70 % 'natural abundance' Trifluoroethanol 30 % '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_ save_PROMOTIF _Saveframe_category software _Name PROMOTIF _Version . loop_ _Vendor _Address _Electronic_address 'Hutchinson, E. G., and Thornton, J. M' . . 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 TxIC, 70% H2O, 30% TFE, pH 3.5' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . M pH 3.5 . pH pressure 1 . atm temperature 308 . 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 internal direct . . . 1.00000 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 'Novel Alpha4/6-Conotoxin TxIC' _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 3.979 0.000 1 2 1 1 GLY HA3 H 3.979 0.000 1 3 2 2 CYS H H 9.010 0.000 1 4 2 2 CYS HA H 4.661 0.000 1 5 2 2 CYS HB2 H 2.904 0.000 1 6 2 2 CYS HB3 H 3.334 0.000 1 7 3 3 CYS H H 8.555 0.000 1 8 3 3 CYS HA H 4.605 0.000 1 9 3 3 CYS HB2 H 2.887 0.000 1 10 3 3 CYS HB3 H 3.493 0.000 1 11 4 4 SER H H 7.895 0.000 1 12 4 4 SER HA H 4.506 0.001 1 13 4 4 SER HB2 H 3.933 0.001 1 14 4 4 SER HB3 H 3.933 0.001 1 15 5 5 HIS H H 8.208 0.001 1 16 5 5 HIS HA H 5.180 0.000 1 17 5 5 HIS HB2 H 3.456 0.000 1 18 5 5 HIS HB3 H 3.335 0.000 1 19 5 5 HIS HD2 H 7.415 0.000 1 20 6 6 PRO HA H 4.353 0.000 1 21 6 6 PRO HB2 H 2.420 0.000 1 22 6 6 PRO HB3 H 2.005 0.000 1 23 6 6 PRO HG2 H 2.099 0.000 1 24 6 6 PRO HG3 H 2.099 0.000 1 25 6 6 PRO HD2 H 3.693 0.000 1 26 6 6 PRO HD3 H 3.934 0.000 1 27 7 7 VAL H H 7.801 0.000 1 28 7 7 VAL HA H 3.967 0.000 1 29 7 7 VAL HB H 2.132 0.000 1 30 7 7 VAL HG1 H 0.956 0.000 1 31 7 7 VAL HG2 H 1.018 0.000 1 32 8 8 CYS H H 8.039 0.001 1 33 8 8 CYS HA H 4.297 0.000 1 34 8 8 CYS HB2 H 3.966 0.000 1 35 8 8 CYS HB3 H 3.765 0.001 1 36 9 9 SER H H 8.554 0.001 1 37 9 9 SER HA H 4.371 0.000 1 38 9 9 SER HB2 H 4.042 0.002 1 39 9 9 SER HB3 H 4.042 0.002 1 40 10 10 ALA H H 7.636 0.000 1 41 10 10 ALA HA H 4.261 0.000 1 42 10 10 ALA HB H 1.519 0.001 1 43 11 11 MET H H 7.628 0.000 1 44 11 11 MET HA H 4.597 0.000 1 45 11 11 MET HB2 H 2.234 0.000 1 46 11 11 MET HB3 H 2.125 0.000 1 47 11 11 MET HG2 H 2.611 0.000 1 48 11 11 MET HG3 H 2.710 0.000 1 49 12 12 SER H H 7.577 0.000 1 50 12 12 SER HA H 5.066 0.000 1 51 12 12 SER HB2 H 3.881 0.000 1 52 12 12 SER HB3 H 4.004 0.000 1 53 13 13 PRO HA H 4.495 0.000 1 54 13 13 PRO HB2 H 2.419 0.000 1 55 13 13 PRO HB3 H 2.419 0.000 1 56 13 13 PRO HG2 H 2.011 0.000 1 57 13 13 PRO HG3 H 2.078 0.000 1 58 13 13 PRO HD2 H 3.960 0.000 1 59 13 13 PRO HD3 H 3.960 0.000 1 60 14 14 ILE H H 7.420 0.001 1 61 14 14 ILE HA H 4.186 0.000 1 62 14 14 ILE HB H 1.971 0.000 1 63 14 14 ILE HG12 H 1.473 0.000 1 64 14 14 ILE HG13 H 1.253 0.000 1 65 14 14 ILE HG2 H 0.951 0.000 1 66 15 15 CYS H H 7.782 0.000 1 67 15 15 CYS HA H 4.754 0.001 1 68 15 15 CYS HB2 H 3.405 0.001 1 69 15 15 CYS HB3 H 3.144 0.000 1 stop_ save_