data_5865
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Solution Structure of Bmkk 2, A Novel Potassium Channel Blocker from Scorpion
Buthus martensi Karsch
;
_BMRB_accession_number 5865
_BMRB_flat_file_name bmr5865.str
_Entry_type original
_Submission_date 2003-07-14
_Accession_date 2003-07-14
_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 Wang Y. . .
4 Zhang Q. . .
5 Ou L. . .
6 Li M. . .
7 Hu G. . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 169
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2007-08-29 original BMRB .
stop_
_Original_release_date 2003-07-14
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title
;
Solution structure of BmKK2, a new potassium channel blocker from the venom of
chinese scorpion Buthus martensi Karsch
;
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 15146482
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Zhang Naixia . .
2 Li Minghua . .
3 Chen Xiang . .
4 Wang Yuefeng . .
5 Wu Gong . .
6 Hu Guoyuan . .
7 Wu Houming . .
stop_
_Journal_abbreviation Proteins
_Journal_volume 55
_Journal_issue 4
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 835
_Page_last 845
_Year 2004
_Details .
loop_
_Keyword
'ALPHA/BETA scaffold'
stop_
save_
##################################
# Molecular system description #
##################################
save_system_K-toxin-like-peptide
_Saveframe_category molecular_system
_Mol_system_name 'K+ toxin-like peptide'
_Abbreviation_common 'K+ toxin-like peptide'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'K+ toxin-like peptide' $K-toxin-like-peptide
stop_
_System_molecular_weight .
_System_oligomer_state monomer
_System_paramagnetic no
_System_thiol_state 'all disulfide bound'
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_K-toxin-like-peptide
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common 'K+ toxin-like peptide'
_Abbreviation_common 'K+ toxin-like peptide'
_Molecular_mass .
_Mol_thiol_state 'all disulfide bound'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 31
_Mol_residue_sequence
;
TPFAIKCATDADCSRKCPGN
PPCRNGFCACT
;
loop_
_Residue_seq_code
_Residue_label
1 THR 2 PRO 3 PHE 4 ALA 5 ILE
6 LYS 7 CYS 8 ALA 9 THR 10 ASP
11 ALA 12 ASP 13 CYS 14 SER 15 ARG
16 LYS 17 CYS 18 PRO 19 GLY 20 ASN
21 PRO 22 PRO 23 CYS 24 ARG 25 ASN
26 GLY 27 PHE 28 CYS 29 ALA 30 CYS
31 THR
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 1PVZ 'Solution Structure Of Bmp07, A Novel Potassium Channel Blocker From Scorpion Buthus Martensi Karsch, 15 Structures' 100.00 31 100.00 100.00 6.57e-09
EMBL CAC38036 'K+ toxin-like peptide [Mesobuthus martensii]' 100.00 54 100.00 100.00 1.15e-09
EMBL CAC38039 'k+ toxin-like peptide [Mesobuthus martensii]' 100.00 54 100.00 100.00 1.15e-09
GenBank AAK61822 'toxin TXKs3 [Buthus martensii]' 100.00 54 100.00 100.00 1.15e-09
GenBank AAQ13566 'toxin KK1 precursor [Mesobuthus martensii]' 100.00 54 100.00 100.00 1.15e-09
SWISS-PROT Q95NK7
;
Potassium channel toxin alpha-KTx 14.2 precursor (BmKK2) (Toxin Kk2) (BmTXKS3) (Neurotoxin BmP07) (Potassium ion channel blocker P07) (KK1)
; 100.00 54 100.00 100.00 1.15e-09
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$K-toxin-like-peptide 'Chinese scorpion' 34649 Eukaryota Metazoa Buthus 'martensii Karsch'
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
$K-toxin-like-peptide '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
$K-toxin-like-peptide 2.7 mM .
H2O 90 % .
D2O 10 % .
stop_
save_
save_sample_2
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$K-toxin-like-peptide 2.7 mM .
D2O 100 % .
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, 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
;
Peter Kollman, Dave Case, Ken Merz, Thomas Cheatham, Carlos Simmerling,
Vertex Pharmaceuticals.
;
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_DQF-COSY_1
_Saveframe_category NMR_applied_experiment
_Experiment_name DQF-COSY
_Sample_label .
save_
save_2D_NOESY_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D NOESY'
_Sample_label .
save_
save_2D_TOCSY_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D TOCSY'
_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 3.0 . n/a
pressure 1 . atm
temperature 300 . K
stop_
save_
save_sample_cond_2
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
pH 2.6 . n/a
pressure 1 . atm
temperature 300 . K
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
. H 1 . 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_chemical_shift_set_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
DQF-COSY
'2D NOESY'
'2D TOCSY'
stop_
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $sample_cond_1
_Chem_shift_reference_set_label $chemical_shift_reference
_Mol_system_component_name 'K+ toxin-like peptide'
_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 THR HA H 4.18 . .
2 . 1 THR HB H 4.12 . .
3 . 1 THR HG2 H 1.30 . .
4 . 2 PRO HB2 H 1.73 . .
5 . 2 PRO HB3 H 2.19 . .
6 . 2 PRO HG2 H 1.89 . .
7 . 2 PRO HG3 H 1.89 . .
8 . 2 PRO HD2 H 3.59 . .
9 . 2 PRO HD3 H 3.71 . .
10 . 2 PRO HA H 4.42 . .
11 . 3 PHE H H 8.07 . .
12 . 3 PHE HB2 H 3.07 . .
13 . 3 PHE HB3 H 2.93 . .
14 . 3 PHE HD1 H 7.21 . .
15 . 3 PHE HD2 H 7.21 . .
16 . 3 PHE HE1 H 7.34 . .
17 . 3 PHE HE2 H 7.34 . .
18 . 3 PHE HZ H 7.34 . .
19 . 3 PHE HA H 4.56 . .
20 . 4 ALA H H 8.15 . .
21 . 4 ALA HA H 4.60 . .
22 . 4 ALA HB H 1.21 . .
23 . 5 ILE H H 8.81 . .
24 . 5 ILE HG2 H 0.94 . .
25 . 5 ILE HG12 H 1.57 . .
26 . 5 ILE HG13 H 1.10 . .
27 . 5 ILE HD1 H 0.91 . .
28 . 5 ILE HA H 4.30 . .
29 . 5 ILE HB H 1.70 . .
30 . 6 LYS H H 8.46 . .
31 . 6 LYS HB2 H 1.62 . .
32 . 6 LYS HB3 H 1.39 . .
33 . 6 LYS HG2 H 1.18 . .
34 . 6 LYS HG3 H 1.18 . .
35 . 6 LYS HD2 H 1.56 . .
36 . 6 LYS HD3 H 1.56 . .
37 . 6 LYS HE2 H 2.93 . .
38 . 6 LYS HE3 H 2.93 . .
39 . 6 LYS HZ H 7.44 . .
40 . 6 LYS HA H 4.41 . .
41 . 7 CYS H H 7.99 . .
42 . 7 CYS HB2 H 3.03 . .
43 . 7 CYS HB3 H 3.22 . .
44 . 7 CYS HA H 4.68 . .
45 . 8 ALA H H 9.25 . .
46 . 8 ALA HA H 4.53 . .
47 . 8 ALA HB H 1.44 . .
48 . 9 THR H H 7.99 . .
49 . 9 THR HG2 H 1.15 . .
50 . 9 THR HA H 4.69 . .
51 . 9 THR HB H 4.47 . .
52 . 10 ASP H H 8.97 . .
53 . 10 ASP HB2 H 2.73 . .
54 . 10 ASP HB3 H 2.87 . .
55 . 10 ASP HA H 4.15 . .
56 . 11 ALA H H 8.19 . .
57 . 11 ALA HA H 4.12 . .
58 . 11 ALA HB H 1.37 . .
59 . 12 ASP H H 7.57 . .
60 . 12 ASP HB2 H 2.89 . .
61 . 12 ASP HB3 H 3.07 . .
62 . 12 ASP HA H 4.41 . .
63 . 13 CYS H H 7.52 . .
64 . 13 CYS HB2 H 2.96 . .
65 . 13 CYS HB3 H 3.07 . .
66 . 13 CYS HA H 4.60 . .
67 . 14 SER H H 7.57 . .
68 . 14 SER HB2 H 3.93 . .
69 . 14 SER HB3 H 3.97 . .
70 . 14 SER HA H 4.34 . .
71 . 15 ARG H H 8.05 . .
72 . 15 ARG HB2 H 1.89 . .
73 . 15 ARG HB3 H 1.97 . .
74 . 15 ARG HG2 H 1.62 . .
75 . 15 ARG HG3 H 1.70 . .
76 . 15 ARG HD2 H 3.21 . .
77 . 15 ARG HD3 H 3.21 . .
78 . 15 ARG HE H 7.19 . .
79 . 15 ARG HA H 4.27 . .
80 . 16 LYS H H 7.80 . .
81 . 16 LYS HB2 H 1.87 . .
82 . 16 LYS HB3 H 1.96 . .
83 . 16 LYS HG2 H 1.40 . .
84 . 16 LYS HG3 H 1.56 . .
85 . 16 LYS HD2 H 1.64 . .
86 . 16 LYS HD3 H 1.71 . .
87 . 16 LYS HE2 H 3.01 . .
88 . 16 LYS HE3 H 3.01 . .
89 . 16 LYS HZ H 7.57 . .
90 . 16 LYS HA H 4.29 . .
91 . 17 CYS H H 7.86 . .
92 . 17 CYS HB2 H 3.19 . .
93 . 17 CYS HB3 H 3.42 . .
94 . 17 CYS HA H 4.94 . .
95 . 18 PRO HB2 H 1.93 . .
96 . 18 PRO HB3 H 2.28 . .
97 . 18 PRO HG2 H 1.96 . .
98 . 18 PRO HG3 H 2.03 . .
99 . 18 PRO HD2 H 3.64 . .
100 . 18 PRO HD3 H 3.75 . .
101 . 18 PRO HA H 4.42 . .
102 . 19 GLY H H 8.57 . .
103 . 19 GLY HA2 H 3.64 . .
104 . 19 GLY HA3 H 4.05 . .
105 . 20 ASN H H 8.78 . .
106 . 20 ASN HB2 H 2.71 . .
107 . 20 ASN HB3 H 2.74 . .
108 . 20 ASN HD21 H 6.80 . .
109 . 20 ASN HD22 H 7.56 . .
110 . 20 ASN HA H 4.56 . .
111 . 21 PRO HB2 H 2.13 . .
112 . 21 PRO HB3 H 1.69 . .
113 . 21 PRO HG2 H 1.83 . .
114 . 21 PRO HG3 H 1.97 . .
115 . 21 PRO HD2 H 3.44 . .
116 . 21 PRO HD3 H 3.34 . .
117 . 21 PRO HA H 4.64 . .
118 . 22 PRO HB2 H 2.19 . .
119 . 22 PRO HB3 H 1.70 . .
120 . 22 PRO HG2 H 2.05 . .
121 . 22 PRO HG3 H 1.86 . .
122 . 22 PRO HD2 H 3.73 . .
123 . 22 PRO HD3 H 3.73 . .
124 . 22 PRO HA H 4.34 . .
125 . 23 CYS H H 8.55 . .
126 . 23 CYS HA H 4.62 . .
127 . 23 CYS HB2 H 2.71 . .
128 . 24 ARG H H 8.72 . .
129 . 24 ARG HB2 H 1.69 . .
130 . 24 ARG HB3 H 1.77 . .
131 . 24 ARG HG2 H 1.47 . .
132 . 24 ARG HG3 H 1.57 . .
133 . 24 ARG HD2 H 3.19 . .
134 . 24 ARG HD3 H 3.19 . .
135 . 24 ARG HE H 7.22 . .
136 . 24 ARG HA H 4.68 . .
137 . 25 ASN H H 9.39 . .
138 . 25 ASN HB2 H 2.87 . .
139 . 25 ASN HB3 H 3.10 . .
140 . 25 ASN HD21 H 6.91 . .
141 . 25 ASN HD22 H 7.68 . .
142 . 25 ASN HA H 4.32 . .
143 . 26 GLY H H 8.05 . .
144 . 26 GLY HA2 H 3.71 . .
145 . 26 GLY HA3 H 3.88 . .
146 . 27 PHE H H 7.67 . .
147 . 27 PHE HB2 H 2.68 . .
148 . 27 PHE HB3 H 3.00 . .
149 . 27 PHE HD1 H 7.08 . .
150 . 27 PHE HD2 H 7.08 . .
151 . 27 PHE HE1 H 7.27 . .
152 . 27 PHE HE2 H 7.27 . .
153 . 27 PHE HZ H 7.27 . .
154 . 27 PHE HA H 5.47 . .
155 . 28 CYS H H 9.24 . .
156 . 28 CYS HB2 H 2.82 . .
157 . 28 CYS HB3 H 2.87 . .
158 . 28 CYS HA H 4.86 . .
159 . 29 ALA H H 8.69 . .
160 . 29 ALA HA H 4.62 . .
161 . 29 ALA HB H 1.30 . .
162 . 30 CYS H H 7.82 . .
163 . 30 CYS HB2 H 2.85 . .
164 . 30 CYS HB3 H 3.13 . .
165 . 30 CYS HA H 4.62 . .
166 . 31 THR H H 8.29 . .
167 . 31 THR HG2 H 1.15 . .
168 . 31 THR HA H 4.29 . .
169 . 31 THR HB H 4.29 . .
stop_
save_