data_17581 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the skeletal muscle and neuronal voltage gated sodium channel antagonist mu-conotoxin CnIIIC ; _BMRB_accession_number 17581 _BMRB_flat_file_name bmr17581.str _Entry_type original _Submission_date 2011-04-08 _Accession_date 2011-04-08 _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 Favreau P. . . 2 Benoit E. . . 3 Hocking Henry G. . 4 Carlier L. . . 5 D'hoedt D. . . 6 Leipold E. . . 7 Markgraf R. . . 8 Schlumberger S. . . 9 Cordova M. A. . 10 Gaertner H. . . 11 Paolini-bertrand M. . . 12 Hartley O. . . 13 Tytgat J. . . 14 Heinemann S. H. . 15 Bertrand D. . . 16 Boelens R. . . 17 Stocklin R. . . 18 Molgo J. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 114 "13C chemical shifts" 11 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-26 update BMRB 'update entry citation' 2012-05-09 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'A novel -conopeptide, CnIIIC, exerts potent and preferential inhibition of NaV1.2/1.4 channels and blocks neuronal nicotinic acetylcholine receptors.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22229737 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Favreau Philippe . . 2 Benoit Evelyne . . 3 Hocking Henry G. . 4 Carlier Ludovic . . 5 Leipold Dieter . . 6 Markgraf Enrico . . 7 Schlumberger Rene . . 8 Cordova Sebastien . . 9 Gaertner Marco A. . 10 Paolini-Bertrand Hubert . . 11 Hartley Marianne . . 12 Tytgat Oliver . . 13 Heinemann Jan . . 14 Bertrand Stefan H. . 15 Boelens Daniel . . 16 Stocklin Rolf . . 17 Molgo Reto . . stop_ _Journal_abbreviation 'Br. J. Pharmacol.' _Journal_name_full 'British journal of pharmacology' _Journal_volume 166 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1654 _Page_last 1668 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Solution structure of the skeletal muscle and neuronal voltage gated sodium channel antagonist mu-conotoxin CnIIIC' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'MU-CONOTOXIN CNIIIC' $MU-CONOTOXIN_CNIIIC stop_ _System_molecular_weight 2378.7115 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_MU-CONOTOXIN_CNIIIC _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MU-CONOTOXIN_CNIIIC _Molecular_mass 2378.7115 _Mol_thiol_state 'all disulfide bound' _Details 'AMIDATED C-TERMINUS' ############################## # Polymer residue sequence # ############################## _Residue_count 23 _Mol_residue_sequence ; EGCCNGPKGCSSKWCRDHAR CCX ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLU 2 2 GLY 3 3 CYS 4 4 CYS 5 5 ASN 6 6 GLY 7 7 PRO 8 8 LYS 9 9 GLY 10 10 CYS 11 11 SER 12 12 SER 13 13 LYS 14 14 TRP 15 15 CYS 16 16 ARG 17 17 ASP 18 18 HIS 19 19 ALA 20 20 ARG 21 21 CYS 22 22 CYS 23 23 PCA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-11-10 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 2YEN "Solution Structure Of The Skeletal Muscle And Neuronal Voltage Gated Sodium Channel Antagonist Mu-Conotoxin Cniiic" 91.30 23 100.00 100.00 5.23e-05 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_PCA _Saveframe_category polymer_residue _Mol_type 'L-peptide linking' _Name_common 'PYROGLUTAMIC ACID' _BMRB_code . _PDB_code PCA _Standard_residue_derivative . _Molecular_mass 129.114 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Apr 8 14:32:33 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? OE OE O . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HXT HXT 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 CA ? ? SING N CD ? ? SING N H ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? DOUB CD OE ? ? DOUB C O ? ? SING C OXT ? ? 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 _Details $MU-CONOTOXIN_CNIIIC gastropods 101297 Eukaryota Metazoa Conus consors Venom stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name _Details $MU-CONOTOXIN_CNIIIC 'chemical synthesis' . . . . n/a . VENOM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.3 mmol/l' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MU-CONOTOXIN_CNIIIC 1.3 mM '[U-13C; U-15N]' stop_ save_ ############################ # Computer software used # ############################ save_AutoDep _Saveframe_category software _Name AutoDep _Version 4.3 loop_ _Vendor _Address _Electronic_address PDBe . . stop_ loop_ _Task collection stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version any loop_ _Vendor _Address _Electronic_address BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE- . . stop_ loop_ _Task refinement stop_ _Details 'Water refinement using scripts from the RECOORD structure determination and water refinement protocol' save_ save_CYANA _Saveframe_category software _Name CYANA _Version any loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version any loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label $sample_1 save_ save_DQF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label $sample_1 save_ save_e-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name e-COSY _Sample_label $sample_1 save_ save_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label $sample_1 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 'pH [4.0], temp [278], pressure [0.0], ionStrength [0.0]' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.0 . mM pH 4.000 . pH pressure 1 . atm temperature 278.000 . 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 TSP H 1 'methyl protons' ppm 0.0 internal indirect . . . 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 _Saveframe_category assigned_chemical_shifts _Details 'Origin nmrStar file /ebi/msd/pdb_root/Processing/prepare/2yen/ebi/CnIIIC_6.CSonly.csh' loop_ _Experiment_label NOESY DQF-COSY e-COSY TOCSY 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 'MU-CONOTOXIN CNIIIC' _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 2 2 GLY H H 8.424 . 1 2 2 2 GLY HA2 H 3.756 . 1 3 2 2 GLY HA3 H 3.756 . 1 4 3 3 CYS CB C 35.118 . 1 5 3 3 CYS H H 8.260 . 1 6 3 3 CYS HA H 4.827 . 1 7 3 3 CYS HB2 H 2.813 . 2 8 3 3 CYS HB3 H 2.536 . 2 9 4 4 CYS H H 8.134 . 1 10 4 4 CYS HA H 4.087 . 1 11 4 4 CYS HB2 H 3.420 . 2 12 4 4 CYS HB3 H 2.896 . 2 13 5 5 ASN H H 7.678 . 1 14 5 5 ASN HA H 4.663 . 1 15 5 5 ASN HB2 H 2.519 . 2 16 5 5 ASN HB3 H 2.431 . 2 17 5 5 ASN HD21 H 7.369 . 1 18 5 5 ASN HD22 H 6.713 . 1 19 6 6 GLY H H 8.136 . 1 20 6 6 GLY HA2 H 4.050 . 2 21 6 6 GLY HA3 H 3.716 . 2 22 7 7 PRO CD C 46.848 . 1 23 7 7 PRO HA H 4.142 . 1 24 7 7 PRO HB2 H 2.103 . 2 25 7 7 PRO HB3 H 1.712 . 2 26 7 7 PRO HD2 H 3.472 . 2 27 7 7 PRO HD3 H 3.332 . 2 28 7 7 PRO HG2 H 1.806 . 2 29 7 7 PRO HG3 H 1.733 . 2 30 8 8 LYS CG C 22.205 . 1 31 8 8 LYS H H 8.504 . 1 32 8 8 LYS HA H 4.349 . 1 33 8 8 LYS HB2 H 1.809 . 2 34 8 8 LYS HB3 H 1.496 . 2 35 8 8 LYS HD2 H 1.390 . 1 36 8 8 LYS HD3 H 1.390 . 1 37 8 8 LYS HE2 H 2.700 . 1 38 8 8 LYS HE3 H 2.700 . 1 39 8 8 LYS HG2 H 1.162 . 2 40 8 8 LYS HG3 H 1.085 . 2 41 9 9 GLY H H 7.702 . 1 42 9 9 GLY HA2 H 3.834 . 2 43 9 9 GLY HA3 H 3.534 . 2 44 10 10 CYS H H 8.318 . 1 45 10 10 CYS HA H 4.651 . 1 46 10 10 CYS HB2 H 2.472 . 2 47 10 10 CYS HB3 H 3.110 . 2 48 11 11 SER H H 7.628 . 1 49 11 11 SER HA H 4.050 . 1 50 11 11 SER HB2 H 3.699 . 1 51 11 11 SER HB3 H 3.699 . 1 52 12 12 SER H H 8.079 . 1 53 12 12 SER HA H 4.356 . 1 54 12 12 SER HB2 H 4.083 . 2 55 12 12 SER HB3 H 3.778 . 2 56 13 13 LYS CA C 56.713 . 1 57 13 13 LYS H H 8.794 . 1 58 13 13 LYS HA H 3.578 . 1 59 13 13 LYS HB2 H 1.623 . 1 60 13 13 LYS HB3 H 1.623 . 1 61 13 13 LYS HD2 H 1.400 . 2 62 13 13 LYS HD3 H 1.490 . 2 63 13 13 LYS HE2 H 2.770 . 1 64 13 13 LYS HE3 H 2.770 . 1 65 13 13 LYS HG2 H 1.172 . 1 66 13 13 LYS HG3 H 1.172 . 1 67 14 14 TRP CB C 26.255 . 1 68 14 14 TRP H H 8.587 . 1 69 14 14 TRP HA H 4.020 . 1 70 14 14 TRP HB2 H 3.154 . 2 71 14 14 TRP HB3 H 2.933 . 2 72 14 14 TRP HD1 H 6.914 . 1 73 14 14 TRP HE1 H 9.853 . 1 74 14 14 TRP HE3 H 7.084 . 1 75 14 14 TRP HH2 H 6.790 . 1 76 14 14 TRP HZ3 H 6.864 . 1 77 15 15 CYS CB C 33.477 . 1 78 15 15 CYS H H 7.819 . 1 79 15 15 CYS HA H 4.253 . 1 80 15 15 CYS HB2 H 3.220 . 2 81 15 15 CYS HB3 H 2.774 . 2 82 16 16 ARG CD C 40.632 . 1 83 16 16 ARG H H 8.040 . 1 84 16 16 ARG HA H 3.522 . 1 85 16 16 ARG HB2 H 1.632 . 2 86 16 16 ARG HB3 H 1.589 . 2 87 16 16 ARG HD2 H 3.002 . 2 88 16 16 ARG HD3 H 2.907 . 2 89 16 16 ARG HE H 6.852 . 1 90 16 16 ARG HG2 H 1.590 . 2 91 16 16 ARG HG3 H 1.320 . 2 92 17 17 ASP CB C 37.408 . 1 93 17 17 ASP H H 7.929 . 1 94 17 17 ASP HA H 4.042 . 1 95 17 17 ASP HB2 H 2.007 . 2 96 17 17 ASP HB3 H 1.601 . 2 97 18 18 HIS CB C 26.365 . 1 98 18 18 HIS H H 7.442 . 1 99 18 18 HIS HA H 4.196 . 1 100 18 18 HIS HB2 H 2.299 . 2 101 18 18 HIS HB3 H 1.087 . 2 102 18 18 HIS HD2 H 5.988 . 1 103 18 18 HIS HE1 H 8.103 . 1 104 19 19 ALA CB C 17.574 . 1 105 19 19 ALA H H 8.272 . 1 106 19 19 ALA HA H 4.494 . 1 107 19 19 ALA HB H 1.402 . 1 108 20 20 ARG H H 9.089 . 1 109 20 20 ARG HA H 3.754 . 1 110 20 20 ARG HB2 H 1.632 . 1 111 20 20 ARG HB3 H 1.632 . 1 112 20 20 ARG HG2 H 1.482 . 2 113 20 20 ARG HG3 H 1.406 . 2 114 21 21 CYS H H 8.146 . 1 115 21 21 CYS HA H 4.275 . 1 116 21 21 CYS HB2 H 3.519 . 2 117 21 21 CYS HB3 H 2.803 . 2 118 22 22 CYS CB C 35.546 . 1 119 22 22 CYS H H 7.471 . 1 120 22 22 CYS HA H 4.692 . 1 121 22 22 CYS HB2 H 3.067 . 2 122 22 22 CYS HB3 H 2.761 . 2 123 23 23 PCA HA H 4.047 . 1 124 23 23 PCA HB3 H 1.836 . 1 125 23 23 PCA HG3 H 1.938 . 1 stop_ save_