data_30568 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SOLUTION STRUCTURE OF CN29, A TOXIN FROM CENTRUROIDES NOXIUS SCORPION VENOM ; _BMRB_accession_number 30568 _BMRB_flat_file_name bmr30568.str _Entry_type original _Submission_date 2019-02-06 _Accession_date 2019-02-06 _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 Delepierre M. . . 2 Gurrola G. B. . 3 Possani L. D. . 4 Guijarro J. I. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 146 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-07-08 update BMRB 'update entry citation' 2019-06-25 original author 'original release' stop_ _Original_release_date 2019-06-24 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Cn29, a novel orphan peptide found in the venom of the scorpion Centruroides noxius: Structure and function. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31226259 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gurrola G. B. . 2 Guijarro J. I. . 3 Delepierre M. . . 4 Mendoza R. L.L. . 5 Cid-Uribe J. I. . 6 Coronas F. V. . 7 Possani L. D. . stop_ _Journal_abbreviation Toxicon _Journal_volume 167 _Journal_issue . _Journal_ASTM TOXIA6 _Journal_ISSN 0041-0101 _Journal_CSD 2043 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 184 _Page_last 191 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Cn29 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 2831.280 _Mol_thiol_state 'all disulfide bound' _Details 'The molecule contains three disulphide bridges: 2-23, 5-18, 12-25' ############################## # Polymer residue sequence # ############################## _Residue_count 27 _Mol_residue_sequence ; LCLSCRGGDYDCRVKGTCEN GKCVCGS ; loop_ _Residue_seq_code _Residue_label 1 LEU 2 CYS 3 LEU 4 SER 5 CYS 6 ARG 7 GLY 8 GLY 9 ASP 10 TYR 11 ASP 12 CYS 13 ARG 14 VAL 15 LYS 16 GLY 17 THR 18 CYS 19 GLU 20 ASN 21 GLY 22 LYS 23 CYS 24 VAL 25 CYS 26 GLY 27 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 '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 _Details $entity_1 'chemical synthesis' . . . . . venom stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.19 mM None Cn29, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.19 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TopSpin _Version 4.0.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_3 _Saveframe_category software _Name 'CcpNmr Analysis' _Version 2.4.2 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name ARIA _Version 2.3.2 loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name CNS _Version 1.2.1 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE NEO' _Field_strength 800 _Details 'cryogenic probe' save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _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_1 save_ save_2D_DQ-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQ-COSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . M pH 4 1 pH pressure 1 . atm temperature 298.15 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 0.000 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D NOESY' '2D DQF-COSY' '2D 1H-1H TOCSY' '2D DQ-COSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_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 LEU HA H 4.194 0.01 1 2 1 1 LEU HB2 H 1.750 0.01 2 3 1 1 LEU HB3 H 1.750 0.01 2 4 1 1 LEU HG H 1.437 0.01 1 5 1 1 LEU HD1 H 0.952 0.01 2 6 1 1 LEU HD2 H 0.909 0.01 2 7 2 2 CYS H H 9.495 0.01 1 8 2 2 CYS HA H 4.393 0.01 1 9 2 2 CYS HB2 H 3.200 0.01 2 10 2 2 CYS HB3 H 2.773 0.01 2 11 3 3 LEU H H 7.911 0.01 1 12 3 3 LEU HA H 4.542 0.01 1 13 3 3 LEU HB2 H 1.596 0.01 2 14 3 3 LEU HB3 H 1.596 0.01 2 15 3 3 LEU HG H 1.441 0.01 1 16 3 3 LEU HD1 H 0.903 0.01 2 17 3 3 LEU HD2 H 0.870 0.01 2 18 4 4 SER H H 8.113 0.01 1 19 4 4 SER HA H 4.487 0.01 1 20 4 4 SER HB2 H 3.949 0.01 2 21 4 4 SER HB3 H 3.877 0.01 2 22 5 5 CYS H H 7.541 0.01 1 23 5 5 CYS HA H 4.906 0.01 1 24 5 5 CYS HB2 H 3.160 0.01 2 25 5 5 CYS HB3 H 2.655 0.01 2 26 6 6 ARG H H 8.133 0.01 1 27 6 6 ARG HA H 4.468 0.01 1 28 6 6 ARG HB2 H 1.872 0.01 2 29 6 6 ARG HB3 H 1.823 0.01 2 30 6 6 ARG HG2 H 1.667 0.01 2 31 6 6 ARG HG3 H 1.667 0.01 2 32 6 6 ARG HD2 H 3.185 0.01 2 33 6 6 ARG HD3 H 3.185 0.01 2 34 6 6 ARG HE H 7.171 0.01 1 35 7 7 GLY H H 8.523 0.01 1 36 7 7 GLY HA2 H 4.506 0.01 2 37 7 7 GLY HA3 H 3.700 0.01 2 38 8 8 GLY H H 8.011 0.01 1 39 8 8 GLY HA2 H 4.133 0.01 2 40 8 8 GLY HA3 H 3.719 0.01 2 41 9 9 ASP H H 7.976 0.01 1 42 9 9 ASP HA H 4.596 0.01 1 43 9 9 ASP HB2 H 3.136 0.01 2 44 9 9 ASP HB3 H 2.776 0.01 2 45 10 10 TYR H H 8.369 0.01 1 46 10 10 TYR HA H 3.967 0.01 1 47 10 10 TYR HB2 H 3.133 0.01 2 48 10 10 TYR HB3 H 2.927 0.01 2 49 10 10 TYR HD1 H 7.121 0.01 3 50 10 10 TYR HD2 H 7.121 0.01 3 51 10 10 TYR HE1 H 6.781 0.01 3 52 10 10 TYR HE2 H 6.781 0.01 3 53 11 11 ASP H H 8.170 0.01 1 54 11 11 ASP HA H 4.210 0.01 1 55 11 11 ASP HB2 H 2.650 0.01 2 56 11 11 ASP HB3 H 2.588 0.01 2 57 12 12 CYS H H 8.057 0.01 1 58 12 12 CYS HA H 4.195 0.01 1 59 12 12 CYS HB2 H 3.258 0.01 2 60 12 12 CYS HB3 H 3.263 0.01 2 61 13 13 ARG H H 8.164 0.01 1 62 13 13 ARG HA H 4.103 0.01 1 63 13 13 ARG HB2 H 1.913 0.01 2 64 13 13 ARG HB3 H 1.912 0.01 2 65 13 13 ARG HG2 H 1.725 0.01 2 66 13 13 ARG HG3 H 1.725 0.01 2 67 13 13 ARG HD2 H 3.256 0.01 2 68 13 13 ARG HD3 H 2.798 0.01 2 69 13 13 ARG HE H 7.289 0.01 1 70 13 13 ARG HH11 H 6.097 0.01 2 71 13 13 ARG HH12 H 6.097 0.01 2 72 13 13 ARG HH21 H 6.097 0.01 2 73 13 13 ARG HH22 H 6.097 0.01 2 74 14 14 VAL H H 7.873 0.01 1 75 14 14 VAL HA H 3.765 0.01 1 76 14 14 VAL HB H 1.934 0.01 1 77 14 14 VAL HG1 H 0.822 0.01 2 78 14 14 VAL HG2 H 0.733 0.01 2 79 15 15 LYS H H 7.283 0.01 1 80 15 15 LYS HA H 4.445 0.01 1 81 15 15 LYS HB2 H 1.832 0.01 2 82 15 15 LYS HB3 H 1.614 0.01 2 83 15 15 LYS HG2 H 1.530 0.01 2 84 15 15 LYS HG3 H 1.407 0.01 2 85 15 15 LYS HD2 H 1.617 0.01 2 86 15 15 LYS HD3 H 1.617 0.01 2 87 15 15 LYS HE2 H 2.914 0.01 2 88 15 15 LYS HE3 H 2.914 0.01 2 89 15 15 LYS HZ H 7.542 0.01 1 90 16 16 GLY H H 8.056 0.01 1 91 16 16 GLY HA2 H 4.292 0.01 2 92 16 16 GLY HA3 H 3.752 0.01 2 93 17 17 THR H H 8.294 0.01 1 94 17 17 THR HA H 4.404 0.01 1 95 17 17 THR HB H 3.921 0.01 1 96 17 17 THR HG2 H 1.154 0.01 1 97 18 18 CYS H H 8.876 0.01 1 98 18 18 CYS HA H 5.163 0.01 1 99 18 18 CYS HB2 H 3.073 0.01 2 100 18 18 CYS HB3 H 2.919 0.01 2 101 19 19 GLU H H 9.384 0.01 1 102 19 19 GLU HA H 4.582 0.01 1 103 19 19 GLU HB2 H 1.965 0.01 2 104 19 19 GLU HB3 H 1.879 0.01 2 105 19 19 GLU HG2 H 2.254 0.01 2 106 19 19 GLU HG3 H 2.206 0.01 2 107 20 20 ASN H H 9.524 0.01 1 108 20 20 ASN HA H 4.360 0.01 1 109 20 20 ASN HB2 H 3.059 0.01 2 110 20 20 ASN HB3 H 2.704 0.01 2 111 20 20 ASN HD21 H 6.929 0.01 2 112 20 20 ASN HD22 H 7.609 0.01 2 113 21 21 GLY H H 8.851 0.01 1 114 21 21 GLY HA2 H 4.224 0.01 2 115 21 21 GLY HA3 H 3.648 0.01 2 116 22 22 LYS H H 7.911 0.01 1 117 22 22 LYS HA H 4.946 0.01 1 118 22 22 LYS HB2 H 1.784 0.01 2 119 22 22 LYS HB3 H 1.685 0.01 2 120 22 22 LYS HG2 H 1.338 0.01 2 121 22 22 LYS HG3 H 1.338 0.01 2 122 22 22 LYS HD2 H 1.642 0.01 2 123 22 22 LYS HD3 H 1.642 0.01 2 124 22 22 LYS HE2 H 2.962 0.01 2 125 22 22 LYS HE3 H 2.961 0.01 2 126 22 22 LYS HZ H 7.532 0.01 1 127 23 23 CYS H H 8.295 0.01 1 128 23 23 CYS HA H 4.595 0.01 1 129 23 23 CYS HB2 H 2.640 0.01 2 130 23 23 CYS HB3 H 2.528 0.01 2 131 24 24 VAL H H 9.032 0.01 1 132 24 24 VAL HA H 4.187 0.01 1 133 24 24 VAL HB H 2.138 0.01 1 134 24 24 VAL HG1 H 0.965 0.01 2 135 24 24 VAL HG2 H 0.901 0.01 2 136 25 25 CYS H H 8.803 0.01 1 137 25 25 CYS HA H 4.900 0.01 1 138 25 25 CYS HB2 H 3.466 0.01 2 139 25 25 CYS HB3 H 3.077 0.01 2 140 26 26 GLY H H 8.113 0.01 1 141 26 26 GLY HA2 H 4.009 0.01 2 142 26 26 GLY HA3 H 3.915 0.01 2 143 27 27 SER H H 7.909 0.01 1 144 27 27 SER HA H 4.260 0.01 1 145 27 27 SER HB2 H 3.811 0.01 2 146 27 27 SER HB3 H 3.811 0.01 2 stop_ save_