data_6109 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical shifts of assigned proton resonances of BmKK4 at 303K and pH=3.66 ; _BMRB_accession_number 6109 _BMRB_flat_file_name bmr6109.str _Entry_type original _Submission_date 2004-02-22 _Accession_date 2004-02-23 _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 Wu H. . . 2 Zhang N. . . 3 Chen X. . . 4 Cao C. . . 5 Wang Y. . . 6 Li M. . . 7 Hu G. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 156 "coupling constants" 16 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-17 update BMRB 'Updating non-standard residue' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'BmKK4, a novel toxin from the venom of Asian scorpion Buthus martensi Karsch, inhibits potassium currents in rat hippocampal neurons in vitro' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 12906891 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Li Minghua . . 2 Zhang Naixia . . 3 Chen Xiang . . 4 Wu G. . . 5 Wu Houming . . 6 Hu Guoyuan . . stop_ _Journal_abbreviation Toxicon _Journal_volume 42 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 199 _Page_last 205 _Year 2003 _Details . loop_ _Keyword 'solution structure' NMR 'Buthus martensii Karsch' 'potassium channel blocker' stop_ save_ ################################## # Molecular system description # ################################## save_system_BmK _Saveframe_category molecular_system _Mol_system_name 'Scorpion toxin BmKK4' _Abbreviation_common BmK _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Scorpion toxin BmKK4' $BmKK4 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_BmKK4 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common BmKK4 _Abbreviation_common BmKK4 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 30 _Mol_residue_sequence ; XTQCQSVRDCQQYCLTPDRC SYGTCYCKTT ; loop_ _Residue_seq_code _Residue_label 1 PCA 2 THR 3 GLN 4 CYS 5 GLN 6 SER 7 VAL 8 ARG 9 ASP 10 CYS 11 GLN 12 GLN 13 TYR 14 CYS 15 LEU 16 THR 17 PRO 18 ASP 19 ARG 20 CYS 21 SER 22 TYR 23 GLY 24 THR 25 CYS 26 TYR 27 CYS 28 LYS 29 THR 30 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 1S8K "Solution Structure Of Bmkk4, A Novel Potassium Channel Blocker From Scorpion Buthus Martensii Karsch, 25 Structures" 96.67 31 100.00 100.00 3.55e-10 EMBL CAC38038 "K+ toxin-like peptide [Mesobuthus martensii]" 96.67 55 100.00 100.00 2.46e-11 GB AAK61821 "toxin TXKs4 [Mesobuthus martensii]" 96.67 55 100.00 100.00 2.46e-11 GB AAV59462 "k+ toxin-like peptide [Mesobuthus martensii]" 96.67 55 100.00 100.00 2.48e-11 SP Q95NJ8 "RecName: Full=Potassium channel toxin alpha-KTx 17.1; AltName: Full=BmKK4; AltName: Full=Toxin Kk4; AltName: Full=Toxin TXKs4; " 96.67 55 100.00 100.00 2.46e-11 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_PCA _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common 'PYROGLUTAMIC ACID' _BMRB_code . _PDB_code PCA _Standard_residue_derivative . _Molecular_mass 129.114 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Feb 3 15:36:13 2012 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? OE OE O . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N CD ? ? SING N H ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? DOUB CD OE ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? 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 'Scorpion toxin BmKK4' 4 CYS SG 'Scorpion toxin BmKK4' 20 CYS SG single disulfide 'Scorpion toxin BmKK4' 10 CYS SG 'Scorpion toxin BmKK4' 25 CYS SG single disulfide 'Scorpion toxin BmKK4' 14 CYS SG 'Scorpion toxin BmKK4' 27 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 $BmKK4 'Chinese scorpion' 34649 Eukaryota Metazoa Mesobuthus martensi 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 $BmKK4 'purified from the natural source' . . . . . 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 $BmKK4 3.0 mM . stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1B loop_ _Task collection processing stop_ _Details 'Mike Carlisle, Dan Steele, Mike Miller' save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1994 loop_ _Task 'data analysis' stop_ _Details 'Tai-he Xia and Christian Bartel' save_ save_DYANA _Saveframe_category software _Name DYANA _Version 1.5 loop_ _Task 'structure solution' stop_ _Details 'Peter Guntert, Christian Mumenthaler, Torsten Herrmann' save_ save_AMBER _Saveframe_category software _Name AMBER _Version 5.0 loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_2D_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label . save_ save_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.02 0.01 pH temperature 303 0.1 K pressure 1 . atm stop_ save_ save_sample_cond_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.66 0.01 n/a temperature 303 0.1 K pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 H2O H 1 protons ppm 4.71 internal indirect . . . 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_2 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Scorpion toxin BmKK4' _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 PCA H H 7.8 . . 2 . 1 PCA HA H 4.42 . . 3 . 1 PCA HB2 H 2.52 . . 4 . 1 PCA HB3 H 2.06 . . 5 . 1 PCA HG2 H 2.42 . . 6 . 2 THR H H 8.22 . . 7 . 2 THR HA H 4.36 . . 8 . 2 THR HG2 H 1.14 . . 9 . 2 THR HB H 4.22 . . 10 . 3 GLN H H 8.71 . . 11 . 3 GLN HA H 4.29 . . 12 . 3 GLN HB3 H 1.90 . . 13 . 3 GLN HG3 H 2.28 . . 14 . 3 GLN HE21 H 6.43 . . 15 . 3 GLN HE22 H 6.76 . . 16 . 3 GLN HG2 H 2.05 . . 17 . 3 GLN HB2 H 1.77 . . 18 . 4 CYS H H 7.52 . . 19 . 4 CYS HA H 4.87 . . 20 . 4 CYS HB3 H 3.41 . . 21 . 4 CYS HB2 H 2.88 . . 22 . 5 GLN H H 9.54 . . 23 . 5 GLN HA H 4.37 . . 24 . 5 GLN HB3 H 2.19 . . 25 . 5 GLN HG3 H 2.39 . . 26 . 5 GLN HG2 H 2.31 . . 27 . 5 GLN HB2 H 1.99 . . 28 . 6 SER H H 8.25 . . 29 . 6 SER HA H 4.75 . . 30 . 6 SER HB3 H 4.12 . . 31 . 6 SER HB2 H 3.86 . . 32 . 7 VAL H H 9.11 . . 33 . 7 VAL HA H 3.64 . . 34 . 7 VAL HG1 H 0.84 . . 35 . 7 VAL HG2 H 0.93 . . 36 . 7 VAL HB H 2.13 . . 37 . 8 ARG H H 7.88 . . 38 . 8 ARG HA H 4.12 . . 39 . 8 ARG HB2 H 1.8 . . 40 . 8 ARG HD2 H 3.18 . . 41 . 8 ARG HH11 H 7.18 . . 42 . 8 ARG HG2 H 1.65 . . 43 . 9 ASP H H 7.57 . . 44 . 9 ASP HA H 4.61 . . 45 . 9 ASP HB3 H 3.18 . . 46 . 9 ASP HB2 H 2.96 . . 47 . 10 CYS H H 7.88 . . 48 . 10 CYS HA H 4.98 . . 49 . 10 CYS HB3 H 3.22 . . 50 . 10 CYS HB2 H 3.08 . . 51 . 11 GLN H H 7.84 . . 52 . 11 GLN HA H 4.18 . . 53 . 11 GLN HB2 H 2.22 . . 54 . 11 GLN HG3 H 2.56 . . 55 . 11 GLN HG2 H 2.42 . . 56 . 12 GLN H H 7.73 . . 57 . 12 GLN HA H 4.12 . . 58 . 12 GLN HB3 H 1.81 . . 59 . 12 GLN HG3 H 1.98 . . 60 . 12 GLN HG2 H 1.83 . . 61 . 12 GLN HB2 H 1.65 . . 62 . 13 TYR H H 7.17 . . 63 . 13 TYR HA H 4.51 . . 64 . 13 TYR HB3 H 3.21 . . 65 . 13 TYR HD1 H 7.16 . . 66 . 13 TYR HD2 H 7.16 . . 67 . 13 TYR HE1 H 6.86 . . 68 . 13 TYR HE2 H 6.86 . . 69 . 13 TYR HB2 H 2.64 . . 70 . 14 CYS H H 7.56 . . 71 . 14 CYS HA H 4.98 . . 72 . 14 CYS HB3 H 2.87 . . 73 . 14 CYS HB2 H 2.31 . . 74 . 15 LEU H H 8.31 . . 75 . 15 LEU HA H 4.22 . . 76 . 15 LEU HB2 H 1.66 . . 77 . 15 LEU HD1 H 0.89 . . 78 . 15 LEU HD2 H 0.94 . . 79 . 15 LEU HG H 1.66 . . 80 . 16 THR H H 8.33 . . 81 . 16 THR HA H 4.66 . . 82 . 16 THR HG2 H 1.15 . . 83 . 16 THR HB H 4.01 . . 84 . 17 PRO HA H 4.38 . . 85 . 17 PRO HB3 H 1.79 . . 86 . 17 PRO HG3 H 2.05 . . 87 . 17 PRO HD3 H 3.53 . . 88 . 17 PRO HG2 H 1.60 . . 89 . 17 PRO HD2 H 3.80 . . 90 . 17 PRO HB2 H 1.74 . . 91 . 18 ASP H H 9.25 . . 92 . 18 ASP HA H 4.84 . . 93 . 18 ASP HB3 H 2.52 . . 94 . 18 ASP HB2 H 2.32 . . 95 . 19 ARG H H 7.88 . . 96 . 19 ARG HA H 4.53 . . 97 . 19 ARG HB3 H 1.60 . . 98 . 19 ARG HG3 H 1.56 . . 99 . 19 ARG HD2 H 2.93 . . 100 . 19 ARG HH11 H 6.72 . . 101 . 19 ARG HG2 H 1.26 . . 102 . 19 ARG HB2 H 1.80 . . 103 . 20 CYS H H 8.73 . . 104 . 20 CYS HA H 5.25 . . 105 . 20 CYS HB3 H 2.70 . . 106 . 20 CYS HB2 H 2.42 . . 107 . 21 SER H H 9.03 . . 108 . 21 SER HA H 4.68 . . 109 . 21 SER HB3 H 3.80 . . 110 . 21 SER HB2 H 3.48 . . 111 . 22 TYR H H 9.19 . . 112 . 22 TYR HA H 4.12 . . 113 . 22 TYR HB3 H 3.29 . . 114 . 22 TYR HD1 H 7.14 . . 115 . 22 TYR HD2 H 7.14 . . 116 . 22 TYR HE1 H 6.84 . . 117 . 22 TYR HE2 H 6.84 . . 118 . 22 TYR HB2 H 3.02 . . 119 . 23 GLY H H 8.09 . . 120 . 23 GLY HA3 H 4.21 . . 121 . 23 GLY HA2 H 4.21 . . 122 . 24 THR H H 7.84 . . 123 . 24 THR HA H 4.4 . . 124 . 24 THR HG2 H 0.81 . . 125 . 24 THR HB H 4.04 . . 126 . 25 CYS H H 8.43 . . 127 . 25 CYS HA H 4.88 . . 128 . 25 CYS HB2 H 2.59 . . 129 . 25 CYS HB3 H 2.59 . . 130 . 26 TYR H H 8.85 . . 131 . 26 TYR HA H 4.64 . . 132 . 26 TYR HB3 H 3.14 . . 133 . 26 TYR HD1 H 7.10 . . 134 . 26 TYR HD2 H 7.10 . . 135 . 26 TYR HE1 H 6.83 . . 136 . 26 TYR HE2 H 6.83 . . 137 . 26 TYR HB2 H 2.78 . . 138 . 27 CYS H H 9.47 . . 139 . 27 CYS HA H 4.89 . . 140 . 27 CYS HB3 H 3.62 . . 141 . 27 CYS HB2 H 2.75 . . 142 . 28 LYS H H 8.62 . . 143 . 28 LYS HA H 4.48 . . 144 . 28 LYS HB2 H 1.81 . . 145 . 28 LYS HD2 H 1.65 . . 146 . 28 LYS HE2 H 3.00 . . 147 . 28 LYS HZ H 7.55 . . 148 . 28 LYS HG2 H 1.36 . . 149 . 29 THR H H 8.46 . . 150 . 29 THR HA H 4.48 . . 151 . 29 THR HG2 H 1.21 . . 152 . 29 THR HB H 4.25 . . 153 . 30 THR H H 8.17 . . 154 . 30 THR HA H 4.35 . . 155 . 30 THR HG2 H 1.19 . . 156 . 30 THR HB H 4.24 . . stop_ save_ ######################## # Coupling constants # ######################## save_J_coupling_constants_1 _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name 'Scorpion toxin BmKK4' _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 5 GLN H 5 GLN HA . 10.0 . . 2 3JHNHA 7 VAL H 7 VAL HA . . 3.0 . 3 3JHNHA 8 ARG H 8 ARG HA . . 4.0 . 4 3JHNHA 11 GLN H 11 GLN HA . . 4.0 . 5 3JHNHA 12 GLN H 12 GLN HA 4.5 . . . 6 3JHNHA 13 TYR H 13 TYR HA 5.5 . . . 7 3JHNHA 15 LEU H 15 LEU HA 5.0 . . . 8 3JHNHA 16 THR H 16 THR HA 10.0 . . . 9 3JHNHA 18 ASP H 18 ASP HA . 9.0 10.0 . 10 3JHNHA 20 CYS H 20 CYS HA 10.0 . . . 11 3JHNHA 21 SER H 21 SER HA . 9.0 10.0 . 12 3JHNHA 24 THR H 24 THR HA . 8.0 9.0 . 13 3JHNHA 26 TYR H 26 TYR HA 10.0 . . . 14 3JHNHA 27 CYS H 27 CYS HA . 8.0 9.0 . 15 3JHNHA 29 THR H 29 THR HA . 8.0 9.0 . 16 3JHNHA 30 THR H 30 THR HA . 8.0 9.0 . stop_ save_