data_15226 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; High resolution Solid state NMR structure of Kaliotoxin bound to Potassium channel ; _BMRB_accession_number 15226 _BMRB_flat_file_name bmr15226.str _Entry_type original _Submission_date 2007-04-26 _Accession_date 2007-04-26 _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 Korukottu Jegannath . . 2 Lange Adam . . 3 Vijayan Vinesh . . 4 Schneider Robert . . 5 Pongs Olaf . . 6 Becker Stefan . . 7 Baldus Marc . . 8 Zweckstetter Markus . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "13C chemical shifts" 100 "15N chemical shifts" 23 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-26 update BMRB 'update entity name' 2009-11-20 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'High-resolution 3D structure determination of kaliotoxin by solid-state NMR spectroscopy.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18523586 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Korukottu Jegannath . . 2 Schneider Robert . . 3 Vijayan Vinesh . . 4 Lange Adam . . 5 Pongs Olaf . . 6 Becker Stefan . . 7 Baldus Marc . . 8 Zweckstetter Markus . . stop_ _Journal_abbreviation 'PLoS ONE' _Journal_name_full 'PloS one' _Journal_volume 3 _Journal_issue 6 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e2359 _Page_last . _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Kaliotoxin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'subunit 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 'subunit 1' _Molecular_mass 4168.079 _Mol_thiol_state 'not reported' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 38 _Mol_residue_sequence ; GVEINVKCSGSPQCLKPCKD AGMRFGKCMNRKCHCTPK ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 VAL 3 GLU 4 ILE 5 ASN 6 VAL 7 LYS 8 CYS 9 SER 10 GLY 11 SER 12 PRO 13 GLN 14 CYS 15 LEU 16 LYS 17 PRO 18 CYS 19 LYS 20 ASP 21 ALA 22 GLY 23 MET 24 ARG 25 PHE 26 GLY 27 LYS 28 CYS 29 MET 30 ASN 31 ARG 32 LYS 33 CYS 34 HIS 35 CYS 36 THR 37 PRO 38 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-23 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 1KTX "Kaliotoxin (1-37) Shows Structural Differences With Related Potassium Channel Blockers" 97.37 38 100.00 100.00 2.64e-17 PDB 1XSW "The Solid-State Nmr Structure Of Kaliotoxin" 100.00 38 100.00 100.00 7.38e-18 PDB 2KTX "Complete Kaliotoxin From Androctonus Mauretanicus Mauretanicus, Nmr, 18 Structures" 100.00 38 100.00 100.00 7.38e-18 PDB 2UVS "High Resolution Solid-State Nmr Structure Of Kaliotoxin" 100.00 38 100.00 100.00 7.38e-18 PDB 3ODV "X-Ray Structure Of Kaliotoxin By Racemic Protein Crystallography" 100.00 38 100.00 100.00 7.38e-18 GB AAB20997 "kaliotoxin, KTX=inhibitor of neuronal BK-type Ca(2+)-activated K+ channels [Androctonus mauretanicus=scorpion, ssp. mauretanicu" 97.37 37 100.00 100.00 2.60e-17 SP P24662 "RecName: Full=Potassium channel toxin alpha-KTx 3.1; AltName: Full=Kaliotoxin-1; Short=KTX-1" 100.00 38 100.00 100.00 7.38e-18 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 'Androctonus mauretanicus' 6859 Eukaryota Metazoa Androctonus mauretanicus 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 'recombinant technology' . Escherichia coli . 'Not applicable' 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 $entity 2 mM '[U-13C; U-15N]' 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 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_NHHC_1 _Saveframe_category NMR_applied_experiment _Experiment_name NHHC _Sample_label $sample_1 save_ save_CHHC_2 _Saveframe_category NMR_applied_experiment _Experiment_name CHHC _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' 2 . mM pH 7.5 . pH pressure 1 . atm temperature 298 . 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 . C 13 . ppm . . . . . . . N 15 . ppm . . . . . . 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_ _Software_label $X-PLOR_NIH stop_ loop_ _Experiment_label NHHC CHHC 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 'subunit 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 C C 169.80 . . 2 1 1 GLY CA C 43.37 . . 3 2 2 VAL C C 175.00 . . 4 2 2 VAL CA C 61.38 . . 5 2 2 VAL CB C 36.87 . . 6 2 2 VAL CG1 C 21.81 . . 7 2 2 VAL CG2 C 21.81 . . 8 2 2 VAL N N 120.00 . . 9 3 3 GLU CA C 56.14 . . 10 3 3 GLU CB C 30.95 . . 11 3 3 GLU CD C 182.90 . . 12 3 3 GLU CG C 36.64 . . 13 4 4 ILE C C 176.00 . . 14 4 4 ILE CA C 59.52 . . 15 4 4 ILE CB C 40.98 . . 16 4 4 ILE CD1 C 13.82 . . 17 4 4 ILE CG1 C 26.33 . . 18 4 4 ILE CG2 C 18.23 . . 19 6 6 VAL C C 174.50 . . 20 6 6 VAL CA C 61.97 . . 21 6 6 VAL CB C 36.76 . . 22 6 6 VAL CG1 C 21.31 . . 23 6 6 VAL CG2 C 21.31 . . 24 6 6 VAL N N 122.10 . . 25 7 7 LYS CA C 51.91 . . 26 7 7 LYS CB C 37.17 . . 27 7 7 LYS CE C 41.72 . . 28 7 7 LYS CG C 25.56 . . 29 7 7 LYS N N 120.30 . . 30 8 8 CYS C C 173.30 . . 31 8 8 CYS CA C 54.41 . . 32 8 8 CYS CB C 46.34 . . 33 9 9 SER C C 174.20 . . 34 9 9 SER CA C 57.64 . . 35 9 9 SER CB C 65.13 . . 36 9 9 SER N N 112.80 . . 37 10 10 GLY C C 173.40 . . 38 10 10 GLY CA C 44.55 . . 39 10 10 GLY N N 109.70 . . 40 11 11 SER C C 173.60 . . 41 11 11 SER CA C 60.81 . . 42 11 11 SER CB C 62.90 . . 43 11 11 SER N N 119.90 . . 44 12 12 PRO C C 179.40 . . 45 12 12 PRO CA C 65.86 . . 46 12 12 PRO CB C 30.76 . . 47 12 12 PRO CD C 51.12 . . 48 12 12 PRO CG C 28.57 . . 49 12 12 PRO N N 139.10 . . 50 13 13 GLN N N 111.00 . . 51 15 15 LEU C C 179.10 . . 52 15 15 LEU CA C 58.79 . . 53 15 15 LEU CB C 41.72 . . 54 15 15 LEU CD1 C 25.95 . . 55 15 15 LEU CD2 C 22.09 . . 56 15 15 LEU CG C 27.84 . . 57 15 15 LEU N N 122.10 . . 58 16 16 LYS C C 175.10 . . 59 16 16 LYS CA C 60.53 . . 60 16 16 LYS CB C 29.37 . . 61 16 16 LYS CG C 25.71 . . 62 16 16 LYS N N 120.50 . . 63 17 17 PRO C C 179.90 . . 64 17 17 PRO CA C 66.20 . . 65 17 17 PRO CB C 31.48 . . 66 17 17 PRO CD C 49.63 . . 67 17 17 PRO CG C 28.51 . . 68 18 18 CYS CA C 57.99 . . 69 18 18 CYS N N 113.50 . . 70 20 20 ASP C C 177.30 . . 71 20 20 ASP CA C 56.97 . . 72 20 20 ASP CB C 39.47 . . 73 20 20 ASP CG C 178.60 . . 74 21 21 ALA C C 177.40 . . 75 21 21 ALA CA C 51.05 . . 76 21 21 ALA CB C 18.95 . . 77 21 21 ALA N N 118.60 . . 78 22 22 GLY C C 174.50 . . 79 22 22 GLY CA C 45.73 . . 80 22 22 GLY N N 106.30 . . 81 23 23 MET CA C 55.97 . . 82 23 23 MET CB C 38.33 . . 83 23 23 MET CE C 14.32 . . 84 23 23 MET N N 119.60 . . 85 24 24 ARG CB C 35.42 . . 86 24 24 ARG N N 120.50 . . 87 26 26 GLY C C 173.90 . . 88 26 26 GLY CA C 45.52 . . 89 26 26 GLY N N 109.10 . . 90 27 27 LYS CA C 54.57 . . 91 27 27 LYS CB C 35.72 . . 92 27 27 LYS CE C 43.07 . . 93 27 27 LYS N N 124.00 . . 94 28 28 CYS N N 119.10 . . 95 29 29 MET C C 173.20 . . 96 29 29 MET CA C 54.83 . . 97 29 29 MET CB C 33.71 . . 98 29 29 MET CE C 16.02 . . 99 29 29 MET CG C 31.30 . . 100 30 30 ASN N N 115.50 . . 101 32 32 LYS CA C 54.45 . . 102 32 32 LYS CB C 36.08 . . 103 32 32 LYS CD C 28.75 . . 104 32 32 LYS CE C 42.79 . . 105 32 32 LYS CG C 26.25 . . 106 33 33 CYS C C 174.00 . . 107 33 33 CYS CA C 54.55 . . 108 33 33 CYS CB C 37.74 . . 109 33 33 CYS N N 113.00 . . 110 34 34 HIS CD2 C 117.70 . . 111 34 34 HIS CG C 130.30 . . 112 34 34 HIS N N 122.20 . . 113 36 36 THR C C 172.70 . . 114 36 36 THR CA C 59.27 . . 115 36 36 THR CB C 69.81 . . 116 36 36 THR CG2 C 21.37 . . 117 37 37 PRO C C 176.90 . . 118 37 37 PRO CA C 63.06 . . 119 37 37 PRO CB C 32.22 . . 120 37 37 PRO CD C 51.34 . . 121 37 37 PRO CG C 28.48 . . 122 37 37 PRO N N 138.70 . . 123 38 38 LYS N N 127.30 . . stop_ save_