data_6351 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 13C, 15N solid-state NMR chemical shift assignments for Kaliotoxin ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lange Adam . . 2 Becker Stefan . . 3 Seidel Karsten . . 4 Giller Karin . . 5 Pongs Olaf . . 6 Baldus Marc . . stop_ _BMRB_accession_number 6351 _BMRB_flat_file_name bmr6351.str _Entry_type new _Submission_date 2004-10-14 _Accession_date 2004-10-14 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count '15N chemical shifts' 25 '13C chemical shifts' 102 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; A concept for rapid protein structure determination using Solid-state NMR ; _Citation_status published _Citation_type journal _MEDLINE_UI_code . _PubMed_ID . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lange Adam . . 2 Becker Stefan . . 3 Seidel Karsten . . 4 Giller Karin . . 5 Pongs Olaf . . 6 Baldus Marc . . stop_ _Journal_abbreviation "Angew. Chem., Int. Ed." _Journal_volume 44 _Journal_issue 14 _Page_first 2089 _Page_last 2092 _Year 2005 save_ ################################## # Molecular system description # ################################## save_system_KTX _Saveframe_category molecular_system _Mol_system_name Kaliotoxin _Abbreviation_common KTX _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label KTX $KTX stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function "potassium channel inhibitor" stop_ loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 2KTX ? . stop_ save_ ######################## # Monomeric polymers # ######################## save_KTX _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Kaliotoxin _Name_variant . _Abbreviation_common KTX _Mol_thiol_state 'all disulfide bound' ############################## # 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 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 37 100.00 100.00 3.35e-13 PDB 1XSW "The Solid-State Nmr Structure Of Kaliotoxin" 100.00 38 100.00 100.00 1.25e-13 PDB 2KTX "Complete Kaliotoxin From Androctonus Mauretanicus Mauretanicus, Nmr, 18 Structures" 100.00 38 100.00 100.00 1.25e-13 PDB 2UVS "High Resolution Solid-State Nmr Structure Of Kaliotoxin" 100.00 38 100.00 100.00 1.25e-13 GenBank AAB20997 "kaliotoxin, KTX=inhibitor of neuronal BK-type Ca(2+)-activated K+ channels [Androctonus mauretanicus=scorpion, ssp. mauretanicus, Peptide, 37 aa]" 97.37 37 100.00 100.00 3.35e-13 SWISS-PROT P24662 "Potassium channel toxin alpha-KTx 3.1 (Kaliotoxin-1) (KTX-1)" 100.00 38 100.00 100.00 1.25e-13 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 KTX 8 CYS SG KTX 28 CYS SG single disulfide KTX 14 CYS SG KTX 33 CYS SG single disulfide KTX 18 CYS SG KTX 35 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 $KTX "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 $KTX 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solid loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $KTX ? mM "[U-13C; U-15N]" stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7 0.2 n/a temperature 263 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference 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 N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 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) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name KTX loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 GLY N N 115.4 0.1 1 2 1 GLY CA C 43.3 0.1 1 3 1 GLY C C 169.6 0.1 1 4 2 VAL N N 118.7 0.1 1 5 2 VAL CA C 60.6 0.1 1 6 2 VAL CB C 34.9 0.1 1 7 2 VAL CG1 C 20.7 0.1 1 8 2 VAL CG2 C 20.7 0.1 1 9 3 GLU N N 126.9 0.1 1 10 3 GLU CA C 56.1 0.1 1 11 3 GLU CB C 33.4 0.1 1 12 3 GLU CG C 35.9 0.1 1 13 4 ILE N N 117.3 0.1 1 14 4 ILE CA C 59.3 0.1 1 15 4 ILE C C 175.3 0.1 1 16 4 ILE CB C 41 0.1 1 17 4 ILE CG2 C 17.6 0.1 1 18 4 ILE CG1 C 26 0.1 1 19 4 ILE CD1 C 13.6 0.1 1 20 5 ASN CA C 52.4 0.1 1 21 5 ASN CB C 36.7 0.1 1 22 6 VAL N N 121 0.1 1 23 6 VAL CA C 61.5 0.1 1 24 6 VAL C C 174.5 0.1 1 25 6 VAL CB C 36.7 0.1 1 26 6 VAL CG1 C 21.9 0.1 1 27 6 VAL CG2 C 21.2 0.1 1 28 7 LYS N N 127.2 0.1 1 29 7 LYS CA C 55.9 0.1 1 30 7 LYS C C 174.8 0.1 1 31 7 LYS CB C 33.3 0.1 1 32 7 LYS CG C 25 0.1 1 33 7 LYS CD C 29.4 0.1 1 34 8 CYS N N 114.8 0.1 1 35 8 CYS CA C 54 0.1 1 36 8 CYS C C 172.9 0.1 1 37 8 CYS CB C 46.2 0.1 1 38 9 SER N N 111.7 0.1 1 39 9 SER CA C 57.7 0.1 1 40 9 SER C C 173.9 0.1 1 41 9 SER CB C 64.5 0.1 1 42 10 GLY N N 108.7 0.1 1 43 10 GLY CA C 44.5 0.1 1 44 10 GLY C C 173.9 0.1 1 45 11 SER N N 120.3 0.1 1 46 11 SER CA C 61.2 0.1 1 47 11 SER C C 173 0.1 1 48 11 SER CB C 64.3 0.1 1 49 12 PRO N N 136.5 0.1 1 50 12 PRO CA C 66.1 0.1 1 51 12 PRO C C 177.3 0.1 1 52 12 PRO CB C 31.2 0.1 1 53 12 PRO CG C 28.6 0.1 1 54 12 PRO CD C 51.4 0.1 1 55 13 GLN N N 110.9 0.1 1 56 13 GLN CA C 57 0.1 1 57 13 GLN CB C 28.8 0.1 1 58 13 GLN CG C 33.8 0.1 1 59 13 GLN CD C 180.4 0.1 1 60 14 CYS N N 112.2 0.1 1 61 15 LEU N N 121.8 0.1 1 62 15 LEU CA C 58.4 0.1 1 63 15 LEU CB C 41.3 0.1 1 64 15 LEU CG C 27.1 0.1 1 65 15 LEU CD1 C 25.1 0.1 1 66 15 LEU CD2 C 22.7 0.1 1 67 16 LYS CA C 60.5 0.1 1 68 16 LYS CB C 29.3 0.1 1 69 16 LYS CG C 25.2 0.1 1 70 17 PRO N N 133.4 0.1 1 71 17 PRO CA C 66.3 0.1 1 72 17 PRO C C 176.6 0.1 1 73 17 PRO CB C 31.4 0.1 1 74 17 PRO CG C 28.4 0.1 1 75 17 PRO CD C 49.7 0.1 1 76 18 CYS N N 110.5 0.1 1 77 21 ALA N N 119.6 0.1 1 78 21 ALA CA C 51.3 0.1 1 79 21 ALA C C 175.6 0.1 1 80 21 ALA CB C 18.4 0.1 1 81 22 GLY N N 105.6 0.1 1 82 22 GLY CA C 45.5 0.1 1 83 22 GLY C C 174.1 0.1 1 84 23 MET N N 119.4 0.1 1 85 23 MET CA C 53.9 0.1 1 86 23 MET CB C 31.2 0.1 1 87 24 ARG CA C 52.3 0.1 1 88 24 ARG C C 178 0.1 1 89 24 ARG CB C 36.9 0.1 1 90 25 PHE N N 120.4 0.1 1 91 25 PHE CA C 54.8 0.1 1 92 25 PHE CB C 36.7 0.1 1 93 26 GLY N N 106.5 0.1 1 94 26 GLY CA C 45.9 0.1 1 95 26 GLY C C 174.5 0.1 1 96 27 LYS N N 118.5 0.1 1 97 27 LYS C C 175.1 0.1 1 98 27 LYS CB C 33.5 0.1 1 99 27 LYS CG C 25.1 0.1 1 100 27 LYS CD C 29.3 0.1 1 101 28 CYS CA C 54.2 0.1 1 102 28 CYS CB C 37.5 0.1 1 103 29 MET CA C 55 0.1 1 104 29 MET CB C 35.4 0.1 1 105 29 MET CG C 31.4 0.1 1 106 32 LYS CA C 54.9 0.1 1 107 32 LYS CB C 36.6 0.1 1 108 32 LYS CG C 24.7 0.1 1 109 32 LYS CD C 28.6 0.1 1 110 33 CYS N N 120 0.1 1 111 33 CYS CA C 55.1 0.1 1 112 33 CYS C C 173.5 0.1 1 113 33 CYS CB C 38.1 0.1 1 114 34 HIS N N 118.9 0.1 1 115 34 HIS CA C 52.2 0.1 1 116 35 CYS N N 116.9 0.1 1 117 35 CYS CA C 54.5 0.1 1 118 35 CYS CB C 33.4 0.1 1 119 36 THR CA C 60.2 0.1 1 120 36 THR C C 172 0.1 1 121 36 THR CB C 71 0.1 1 122 36 THR CG2 C 20.7 0.1 1 123 37 PRO CA C 62.8 0.1 1 124 37 PRO C C 176.1 0.1 1 125 37 PRO CB C 32.6 0.1 1 126 37 PRO CG C 27.5 0.1 1 127 37 PRO CD C 51.6 0.1 1 stop_ save_