data_5913 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR SOLUTION STRUCTURE OF CN12, A NOVEL ALPHA-SCORPION TOXIN FROM CENTRUROIDES NOXIUS, SHOWING THE IMPORTANCE OF SURFACE CHARGE DISTRIBUTION FOR NA+-CHANNEL AFINITY. ; _BMRB_accession_number 5913 _BMRB_flat_file_name bmr5913.str _Entry_type original _Submission_date 2003-08-20 _Accession_date 2003-08-20 _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 'DEL RIO-PORTILLA' F. . . 2 POSSANI L. D. . 3 HERNANDEZ-MARIN E. . . 4 WANKE E. . . 5 PIMIENTA G. . . 6 CORONAS F. V. . 7 ZAMUDIO F. Z. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "coupling constants" 22 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-08-30 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR solution structure of Cn12, a novel peptide from the Mexican scorpion Centruroides noxius with a typical beta-toxin sequence but with alpha-like physiological activity ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15182366 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'DEL RIO-PORTILLA' F. . . 2 HERNANDEZ-MARIN E. . . 3 PIMIENTA G. . . 4 CORONAS F. V. . 5 ZAMUDIO F. Z. . 6 'Rodriguez de la Vega' R. C. . 7 Wanke E. . . 8 Possani L. D. . stop_ _Journal_abbreviation 'Eur. J. Biochem.' _Journal_volume 271 _Journal_issue 12 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2504 _Page_last 2516 _Year 2004 _Details . loop_ _Keyword TOXIN 'SCORPION TOXIN' 'CENTRUROIDES NOXIUS' 'SODIUM CHANNELS ALPHA TOXIN' stop_ save_ ################################## # Molecular system description # ################################## save_system_Neurotoxin_Cn11 _Saveframe_category molecular_system _Mol_system_name 'Neurotoxin Cn11' _Abbreviation_common 'Neurotoxin Cn11' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Neurotoxin Cn11' $Neurotoxin_Cn11 stop_ _System_molecular_weight . _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Neurotoxin_Cn11 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Neurotoxin Cn11' _Abbreviation_common 'Neurotoxin Cn11' _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 67 _Mol_residue_sequence ; RDGYPLASNGCKFGCSGLGE NNPTCNHVCEKKAGSDYGYC YAWTCYCEHVAEGTVLWGDS GTGPCRS ; loop_ _Residue_seq_code _Residue_label 1 ARG 2 ASP 3 GLY 4 TYR 5 PRO 6 LEU 7 ALA 8 SER 9 ASN 10 GLY 11 CYS 12 LYS 13 PHE 14 GLY 15 CYS 16 SER 17 GLY 18 LEU 19 GLY 20 GLU 21 ASN 22 ASN 23 PRO 24 THR 25 CYS 26 ASN 27 HIS 28 VAL 29 CYS 30 GLU 31 LYS 32 LYS 33 ALA 34 GLY 35 SER 36 ASP 37 TYR 38 GLY 39 TYR 40 CYS 41 TYR 42 ALA 43 TRP 44 THR 45 CYS 46 TYR 47 CYS 48 GLU 49 HIS 50 VAL 51 ALA 52 GLU 53 GLY 54 THR 55 VAL 56 LEU 57 TRP 58 GLY 59 ASP 60 SER 61 GLY 62 THR 63 GLY 64 PRO 65 CYS 66 ARG 67 SER 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 1PE4 "Solution Structure Of Toxin Cn12 From Centruroides Noxius Alfa Scorpion Toxin Acting On Sodium Channels. Nmr Structure" 100.00 67 100.00 100.00 2.54e-40 SP P63019 "RecName: Full=Alpha-toxin Cn12 [Centruroides noxius]" 100.00 67 100.00 100.00 2.54e-40 stop_ save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bonds _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name single disulfide 'Neurotoxin Cn11' 11 CYS SG 'Neurotoxin Cn11' 65 CYS SG single disulfide 'Neurotoxin Cn11' 15 CYS SG 'Neurotoxin Cn11' 40 CYS SG single disulfide 'Neurotoxin Cn11' 25 CYS SG 'Neurotoxin Cn11' 45 CYS SG single disulfide 'Neurotoxin Cn11' 29 CYS SG 'Neurotoxin Cn11' 47 CYS SG stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Neurotoxin_Cn11 'Mexican scorpion' 6878 Eukaryota Metazoa Centruroides noxius 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 $Neurotoxin_Cn11 . . . . . . 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 $Neurotoxin_Cn11 0.6 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Neurotoxin_Cn11 0.6 mM . D2O 100 % . stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Task refinement stop_ _Details BRUNGER save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 1 loop_ _Task processing stop_ _Details DELAGLIO save_ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1c loop_ _Task collection stop_ _Details VARIAN save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer VARIAN _Model 'UNITY PLUS' _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_DQF_COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name 'DQF COSY' _Sample_label . save_ save_2D_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label . save_ save_AND_2D_NOSEY_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'AND 2D NOSEY' _Sample_label . save_ save_DQF-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label . save_ save_AND_2D_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name 'AND 2D NOESY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name 'DQF COSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'AND 2D NOSEY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name 'AND 2D NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.1 . n/a temperature 300 . K pressure 1 . atm stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants_set_1 _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Spectrometer_frequency_1H 500 _Mol_system_component_name 'Neurotoxin Cn11' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 9 ASN H 9 ASN HA 7.32 . . 1.0 2 3JHNHA 11 CYS H 11 CYS HA 10.07 . . 1.0 3 3JHNHA 13 PHE H 13 PHE HA 8.93 . . 1.0 4 3JHNHA 18 LEU H 18 LEU HA 4.58 . . 1.0 5 3JHNHA 21 ASN H 21 ASN HA 5.00 . . 1.0 6 3JHNHA 26 ASN H 26 ASN HA 4.36 . . 1.0 7 3JHNHA 27 HIS H 27 HIS HA 4.13 . . 1.0 8 3JHNHA 28 VAL H 28 VAL HA 6.40 . . 1.0 9 3JHNHA 29 CYS H 29 CYS HA 3.65 . . 1.0 10 3JHNHA 30 GLU H 30 GLU HA 4.58 . . 1.0 11 3JHNHA 33 ALA H 33 ALA HA 9.61 . . 1.0 12 3JHNHA 35 SER H 35 SER HA 9.16 . . 1.0 13 3JHNHA 37 TYR H 37 TYR HA 8.01 . . 1.0 14 3JHNHA 41 TYR H 41 TYR HA 7.78 . . 1.0 15 3JHNHA 43 TRP H 43 TRP HA 5.72 . . 1.0 16 3JHNHA 44 THR H 44 THR HA 10.00 . . 1.0 17 3JHNHA 46 TYR H 46 TYR HA 8.93 . . 1.0 18 3JHNHA 47 CYS H 47 CYS HA 9.61 . . 1.0 19 3JHNHA 48 GLU H 48 GLU HA 12.36 . . 1.0 20 3JHNHA 54 THR H 54 THR HA 5.71 . . 1.0 21 3JHNHA 59 ASP H 59 ASP HA 6.64 . . 1.0 22 3JHNHA 62 THR H 62 THR HA 6.19 . . 1.0 stop_ save_