data_19577 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Non-reducible analogues of alpha-conotoxin Vc1.1: [2,8]-cis dicarba Vc1.1 ; _BMRB_accession_number 19577 _BMRB_flat_file_name bmr19577.str _Entry_type original _Submission_date 2013-10-24 _Accession_date 2013-10-24 _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 Robinson Samuel D. . 2 MacRaild Christopher A. . 3 'Van Lierop' Bianca J. . 4 Robinson Andrea J. . 5 Norton Raymond S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 30 "13C chemical shifts" 31 "15N chemical shifts" 13 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-12-16 original author . stop_ _Original_release_date 2013-12-16 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Dicarba alpha-conotoxin Vc1.1 analogues with differential selectivity for nicotinic acetylcholine and GABAB receptors' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23768016 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'Van Lierop' Bianca J. . 2 Robinson Samuel D. . 3 Kompella Shiva N. . 4 Belgi Alessia J. . 5 McArthur Jeffrey R. . 6 Hung Andrew . . 7 MacRaild Christopher A. . 8 Adams David J. . 9 Norton Raymond S. . 10 Robinson Andrea J. . stop_ _Journal_abbreviation 'ACS Chem. Biol.' _Journal_volume 8 _Journal_issue 8 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1815 _Page_last 1821 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Non-reducible analogues of alpha-conotoxin Vc1.1: [2,8]-cis dicarba Vc1.1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Non-reducible analogues of alpha-conotoxin Vc1.1: [2,8]-cis dicarba Vc1.1' $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 1777.939 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 16 _Mol_residue_sequence GXCSDPRXNYDHPEIC loop_ _Residue_seq_code _Residue_label 1 GLY 2 ABA 3 CYS 4 SER 5 ASP 6 PRO 7 ARG 8 ABA 9 ASN 10 TYR 11 ASP 12 HIS 13 PRO 14 GLU 15 ILE 16 CYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_ABA _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common 'ALPHA-AMINOBUTYRIC ACID' _BMRB_code ABA _PDB_code ABA _Standard_residue_derivative . _Molecular_mass 103.120 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? H H H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG1 HG1 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HN2 HN2 H . 0 . ? HXT HXT H . 0 . ? N N N . 0 . ? O O O . 0 . ? OXT OXT O . 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 CA ? ? SING N H ? ? SING N HN2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING CB CG ? ? SING CB HB3 ? ? SING CB HB2 ? ? SING CG HG1 ? ? SING CG HG3 ? ? SING CG HG2 ? ? SING OXT HXT ? ? 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 'Conus victoriae' 319920 Eukaryota Metazoa Conus victoriae 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_ctx11-09 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 442 uM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_ctx11-09_100-D2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 442 uM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance3 _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance2 _Field_strength 500 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $ctx11-09 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $ctx11-09 save_ save_2D_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $ctx11-09 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $ctx11-09_100-D2O save_ save_2D_DQF-COSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $ctx11-09_100-D2O save_ save_2D_1H-15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $ctx11-09_100-D2O save_ save_2D_1H-13C_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $ctx11-09_100-D2O save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 273 . K pH 4.8 . pH 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 dioxane H 1 protons ppm 3.750 internal direct . . . 1.000000000 dioxane C 13 protons ppm 3.750 internal indirect . . . 0.251449530 dioxane N 15 protons ppm 3.750 internal indirect . . . 0.101329118 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 NOESY' '2D 1H-1H TOCSY' '2D DQF-COSY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $ctx11-09 $ctx11-09_100-D2O stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Non-reducible analogues of alpha-conotoxin Vc1.1: [2,8]-cis dicarba Vc1.1' _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 3.91 . 2 2 1 1 GLY HA3 H 3.91 . 2 3 1 1 GLY CA C 43.47 . 1 4 2 2 ABA CA C 56.43 . 1 5 2 2 ABA CB C 31.91 . 1 6 2 2 ABA HA H 4.74 . 1 7 2 2 ABA HN H 8.99 . 1 8 2 2 ABA N N 119.17 . 1 9 3 3 CYS H H 8.30 . 1 10 3 3 CYS HA H 4.37 . 1 11 3 3 CYS CA C 56.90 . 1 12 3 3 CYS CB C 38.27 . 1 13 3 3 CYS N N 116.58 . 1 14 4 4 SER H H 8.45 . 1 15 4 4 SER HA H 4.37 . 1 16 4 4 SER CA C 59.20 . 1 17 4 4 SER CB C 62.72 . 1 18 4 4 SER N N 114.27 . 1 19 5 5 ASP H H 8.14 . 1 20 5 5 ASP HA H 5.09 . 1 21 5 5 ASP CA C 50.85 . 1 22 5 5 ASP CB C 42.85 . 1 23 5 5 ASP N N 123.38 . 1 24 6 6 PRO HA H 4.38 . 1 25 6 6 PRO CA C 64.75 . 1 26 6 6 PRO CB C 32.23 . 1 27 7 7 ARG H H 8.26 . 1 28 7 7 ARG HA H 4.21 . 1 29 7 7 ARG CA C 57.50 . 1 30 7 7 ARG CB C 29.72 . 1 31 7 7 ARG N N 117.29 . 1 32 8 8 ABA CA C 57.50 . 1 33 8 8 ABA CB C 31.32 . 1 34 8 8 ABA HA H 4.19 . 1 35 8 8 ABA HN H 7.66 . 1 36 8 8 ABA N N 120.94 . 1 37 9 9 ASN H H 8.29 . 1 38 9 9 ASN HA H 4.43 . 1 39 9 9 ASN CA C 54.81 . 1 40 9 9 ASN CB C 39.01 . 1 41 9 9 ASN N N 118.30 . 1 42 10 10 TYR H H 7.85 . 1 43 10 10 TYR HA H 4.27 . 1 44 10 10 TYR CA C 59.59 . 1 45 10 10 TYR CB C 38.44 . 1 46 10 10 TYR N N 118.85 . 1 47 11 11 ASP H H 8.20 . 1 48 11 11 ASP HA H 4.38 . 1 49 11 11 ASP CA C 55.11 . 1 50 11 11 ASP CB C 41.02 . 1 51 11 11 ASP N N 117.82 . 1 52 12 12 HIS H H 7.80 . 1 53 12 12 HIS HA H 5.23 . 1 54 12 12 HIS CA C 53.62 . 1 55 12 12 HIS CB C 28.74 . 1 56 12 12 HIS N N 115.62 . 1 57 13 13 PRO HA H 4.44 . 1 58 13 13 PRO CA C 64.58 . 1 59 13 13 PRO CB C 31.64 . 1 60 14 14 GLU H H 9.43 . 1 61 14 14 GLU HA H 4.36 . 1 62 14 14 GLU CA C 57.41 . 1 63 14 14 GLU CB C 28.69 . 1 64 14 14 GLU N N 120.68 . 1 65 15 15 ILE H H 7.79 . 1 66 15 15 ILE HA H 4.25 . 1 67 15 15 ILE CA C 61.72 . 1 68 15 15 ILE CB C 38.52 . 1 69 15 15 ILE N N 119.89 . 1 70 16 16 CYS H H 8.22 . 1 71 16 16 CYS HA H 4.77 . 1 72 16 16 CYS CA C 54.13 . 1 73 16 16 CYS CB C 39.63 . 1 74 16 16 CYS N N 120.92 . 1 stop_ save_