data_20048 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of an analgesic Mu-contoxin KIIIA ; _BMRB_accession_number 20048 _BMRB_flat_file_name bmr20048.str _Entry_type new _Submission_date 2008-09-28 _Accession_date 2008-09-28 _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 Khoo Keith K. . 2 Feng Zhiping . . 3 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" 91 "13C chemical shifts" 14 "15N chemical shifts" 15 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-03 update BMRB 'edit assembly name' 2009-05-18 update BMRB 'complete entry citation' 2009-04-04 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 20049 Mu-KIIIA[C1A,C9A] stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure of the Analgesic mu-Conotoxin KIIIA and Effects on the Structure and Function of Disulfide Deletion' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19170536 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Khoo Keith K. . 2 Feng Zhi-Ping . . 3 Smith Brian J. . 4 Zhang Min-Min . . 5 Yoshikami Doju . . 6 Olivera Baldomero M. . 7 Bulaj Grzegorz . . 8 Norton Raymond S. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 48 _Journal_issue 6 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1210 _Page_last 1219 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Mu-contoxin KIIIA' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label KIIIA $KIIIA 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_KIIIA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common KIIIA _Molecular_mass 1895.206 _Mol_thiol_state 'all disulfide bound' _Details ; Disulfide pairings Cys1-Cys9 , Cys2-Cys15 , Cys4-Cys16 ; ############################## # Polymer residue sequence # ############################## _Residue_count 16 _Mol_residue_sequence CCNCSSKWCRDHSRCC loop_ _Residue_seq_code _Residue_label 1 CYS 2 CYS 3 ASN 4 CYS 5 SER 6 SER 7 LYS 8 TRP 9 CYS 10 ARG 11 ASP 12 HIS 13 SER 14 ARG 15 CYS 16 CYS 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 2LXG "Nmr Solution Structure Of Mu-conotoxin Kiiia" 100.00 17 100.00 100.00 7.52e-01 SP P0C195 "RecName: Full=Mu-conotoxin KIIIA; Flags: Precursor [Conus kinoshitai]" 100.00 18 100.00 100.00 6.74e-01 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 1 disulfide KIIIA 1 CYS SG KIIIA 9 CYS SG 1 disulfide KIIIA 2 CYS SG KIIIA 15 CYS SG 1 disulfide KIIIA 4 CYS SG KIIIA 16 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 $KIIIA 'Conus kinoshitai' 376876 Eukaryota Conidae Conus kinoshitai 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 $KIIIA 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_KIIIA_H2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $KIIIA 2.6 mM 'natural abundance' stop_ save_ save_KIIIA_D2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $KIIIA 2.3 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.3.13 loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' 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_ 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 'geometry optimization' refinement stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $KIIIA_H2O save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $KIIIA_H2O save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $KIIIA_H2O save_ save_2D_DQF-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $KIIIA_H2O save_ save_2D_1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $KIIIA_H2O save_ save_2D_1H-1H_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $KIIIA_H2O save_ save_2D_1H-1H_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $KIIIA_H2O save_ save_2D_1H-1H_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $KIIIA_D2O save_ save_2D_1H-1H_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $KIIIA_D2O save_ ####################### # Sample conditions # ####################### save_pH_2.9,_278_K _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 278 . K pH 2.9 . pH stop_ save_ save_pH_2.9,_283_K _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 283 . K pH 2.9 . pH stop_ save_ save_pH_4.8,_278_K _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 278 . K pH 4.8 . pH stop_ save_ save_pH_4.8,_293_K _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 293 . K pH 4.8 . pH stop_ save_ save_pH_5.3,_278_K _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 278 . K pH 5.3 . 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 water H 1 protons ppm 5.004 internal direct . . . 1.000000000 water C 13 protons ppm 5.004 internal indirect . . . 0.251449530 water N 15 protons ppm 5.004 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-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $KIIIA_H2O stop_ _Sample_conditions_label $pH_4.8,_278_K _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name KIIIA _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 CYS HA H 4.54 . 1 2 1 1 CYS HB2 H 3.39 . 2 3 1 1 CYS HB3 H 3.17 . 2 4 2 2 CYS H H 7.79 . 1 5 2 2 CYS HA H 4.87 . 1 6 2 2 CYS HB2 H 3.81 . 2 7 2 2 CYS HB3 H 3.10 . 2 8 2 2 CYS CA C 53.6 . 1 9 2 2 CYS N N 118.3 . 1 10 3 3 ASN H H 8.55 . 1 11 3 3 ASN HA H 4.60 . 1 12 3 3 ASN HB2 H 3.12 . 2 13 3 3 ASN HB3 H 2.82 . 2 14 3 3 ASN HD21 H 7.84 . 2 15 3 3 ASN HD22 H 7.16 . 2 16 3 3 ASN CA C 53.2 . 1 17 3 3 ASN N N 115.0 . 5 18 4 4 CYS H H 8.85 . 1 19 4 4 CYS HA H 4.16 . 1 20 4 4 CYS HB2 H 3.22 . 2 21 4 4 CYS HB3 H 2.91 . 2 22 4 4 CYS CA C 57.7 . 1 23 4 4 CYS N N 125.9 . 1 24 5 5 SER H H 8.60 . 1 25 5 5 SER HA H 4.33 . 1 26 5 5 SER HB2 H 3.94 . 2 27 5 5 SER HB3 H 3.94 . 2 28 5 5 SER CA C 60.3 . 1 29 5 5 SER N N 116.4 . 1 30 6 6 SER H H 8.19 . 1 31 6 6 SER HA H 4.76 . 1 32 6 6 SER HB2 H 4.33 . 2 33 6 6 SER HB3 H 4.14 . 2 34 6 6 SER HG H 6.27 . 1 35 6 6 SER CA C 56.0 . 1 36 6 6 SER N N 117.8 . 1 37 7 7 LYS H H 9.26 . 1 38 7 7 LYS HA H 3.73 . 1 39 7 7 LYS HB2 H 1.91 . 2 40 7 7 LYS HB3 H 1.91 . 2 41 7 7 LYS HD2 H 1.75 . 2 42 7 7 LYS HD3 H 1.67 . 2 43 7 7 LYS HE2 H 3.07 . 2 44 7 7 LYS HE3 H 3.07 . 2 45 7 7 LYS HG2 H 1.44 . 2 46 7 7 LYS HG3 H 1.44 . 2 47 7 7 LYS HZ H 7.82 . 1 48 7 7 LYS CA C 60.0 . 1 49 7 7 LYS N N 132.0 . 1 50 8 8 TRP H H 8.54 . 1 51 8 8 TRP HA H 4.30 . 1 52 8 8 TRP HB2 H 3.44 . 2 53 8 8 TRP HB3 H 3.13 . 2 54 8 8 TRP HD1 H 7.19 . 1 55 8 8 TRP HE1 H 10.06 . 1 56 8 8 TRP HE3 H 7.52 . 1 57 8 8 TRP HH2 H 7.11 . 4 58 8 8 TRP HZ2 H 7.15 . 1 59 8 8 TRP HZ3 H 7.10 . 4 60 8 8 TRP CA C 62.2 . 1 61 8 8 TRP N N 118.1 . 5 62 9 9 CYS H H 7.57 . 1 63 9 9 CYS HA H 4.32 . 1 64 9 9 CYS HB2 H 3.37 . 2 65 9 9 CYS HB3 H 3.30 . 2 66 9 9 CYS CA C 58.3 . 1 67 9 9 CYS N N 117.6 . 5 68 10 10 ARG H H 7.96 . 1 69 10 10 ARG HA H 3.81 . 1 70 10 10 ARG HB2 H 2.00 . 2 71 10 10 ARG HB3 H 1.81 . 2 72 10 10 ARG HD2 H 3.52 . 2 73 10 10 ARG HD3 H 3.19 . 2 74 10 10 ARG HE H 7.57 . 1 75 10 10 ARG HG2 H 1.97 . 2 76 10 10 ARG HG3 H 1.51 . 2 77 10 10 ARG CA C 60.2 . 1 78 10 10 ARG N N 119.2 . 1 79 11 11 ASP H H 8.22 . 1 80 11 11 ASP HA H 4.33 . 1 81 11 11 ASP HB2 H 2.31 . 2 82 11 11 ASP HB3 H 2.04 . 2 83 11 11 ASP CA C 54.5 . 1 84 11 11 ASP N N 114.2 . 1 85 12 12 HIS H H 7.59 . 1 86 12 12 HIS HA H 4.63 . 1 87 12 12 HIS HB2 H 3.09 . 2 88 12 12 HIS HB3 H 1.89 . 2 89 12 12 HIS HD2 H 6.73 . 1 90 12 12 HIS HE1 H 7.97 . 1 91 12 12 HIS CA C 55.9 . 1 92 12 12 HIS N N 114.7 . 5 93 13 13 SER H H 7.70 . 1 94 13 13 SER HA H 4.87 . 1 95 13 13 SER HB2 H 4.19 . 2 96 13 13 SER HB3 H 4.02 . 2 97 13 13 SER CA C 58.2 . 1 98 13 13 SER N N 115.9 . 1 99 14 14 ARG H H 9.07 . 1 100 14 14 ARG HA H 4.75 . 1 101 14 14 ARG HB2 H 2.16 . 2 102 14 14 ARG HB3 H 2.16 . 2 103 14 14 ARG HD2 H 3.21 . 2 104 14 14 ARG HD3 H 3.21 . 2 105 14 14 ARG HE H 7.24 . 1 106 14 14 ARG HG2 H 1.67 . 2 107 14 14 ARG HG3 H 1.67 . 2 108 14 14 ARG CA C 55.5 . 1 109 14 14 ARG N N 120.3 . 1 110 15 15 CYS H H 8.26 . 1 111 15 15 CYS HA H 4.69 . 1 112 15 15 CYS HB2 H 3.49 . 2 113 15 15 CYS HB3 H 3.12 . 2 114 15 15 CYS CA C 56.8 . 1 115 15 15 CYS N N 115.5 . 1 116 16 16 CYS H H 8.58 . 1 117 16 16 CYS HA H 4.96 . 1 118 16 16 CYS HB2 H 3.28 . 2 119 16 16 CYS HB3 H 2.86 . 2 120 16 16 CYS N N 120.7 . 1 stop_ save_ save_constraint_statistics _Saveframe_category constraint_statistics _Text_data_format . _Text_data . _NOE_interproton_distance_evaluation . _NOE_pseudoatom_corrections . _Details . save_