data_15299
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
AgTx2-MTX Toxin
;
_BMRB_accession_number 15299
_BMRB_flat_file_name bmr15299.str
_Entry_type original
_Submission_date 2007-06-11
_Accession_date 2007-06-11
_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 Pimentel Cyril . .
2 M'Barek Sarrah . .
3 Visan Violetta . .
4 Grissmer Stephan . .
5 Sampieri Francois . .
6 Sabatier Jean-Marc . .
7 Darbon Herve . .
8 Fajloun Ziad . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 189
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2008-07-28 original author .
stop_
_Original_release_date 2008-07-28
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'Chemical synthesis and 1H-NMR 3D structure determination of AgTx2-MTX chimera, a new potential blocker for Kv1.2 channel, derived from MTX and AgTx2 scorpion toxins'
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 18042681
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Pimentel Cyril . .
2 M'Barek Sarrah . .
3 Visan Violetta . .
4 Grissmer Stephan . .
5 Sampieri Francois . .
6 Sabatier Jean-Marc . .
7 Darbon Herve . .
8 Fajloun Ziad . .
stop_
_Journal_abbreviation 'Protein Sci.'
_Journal_volume 17
_Journal_issue 1
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 107
_Page_last 118
_Year 2008
_Details .
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name 'AgTx2-MTX toxin'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
AgTx2-MTX $AgTx2-MTX
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_AgTx2-MTX
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common AgTx2-MTX
_Molecular_mass .
_Mol_thiol_state 'all disulfide bound'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 39
_Mol_residue_sequence
;
GVPINVSCTGSKDCYAPCRK
QTGCPNAKCINKSCKCYGC
;
loop_
_Residue_seq_code
_Residue_label
1 GLY 2 VAL 3 PRO 4 ILE 5 ASN
6 VAL 7 SER 8 CYS 9 THR 10 GLY
11 SER 12 LYS 13 ASP 14 CYS 15 TYR
16 ALA 17 PRO 18 CYS 19 ARG 20 LYS
21 GLN 22 THR 23 GLY 24 CYS 25 PRO
26 ASN 27 ALA 28 LYS 29 CYS 30 ILE
31 ASN 32 LYS 33 SER 34 CYS 35 LYS
36 CYS 37 TYR 38 GLY 39 CYS
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2015-08-05
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 1TXM "Scorpion Toxin (Maurotoxin) From Scorpio Maurus, Nmr, 35 Structures" 87.18 35 100.00 100.00 1.73e-13
PDB 2Z3S "Nmr Structure Of Agtx2-Mtx" 100.00 39 100.00 100.00 2.16e-17
SP P80719 "RecName: Full=Potassium channel toxin alpha-KTx 6.2; AltName: Full=Maurotoxin; Short=MTX" 87.18 34 100.00 100.00 1.71e-13
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$AgTx2-MTX . . . . . .
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
$AgTx2-MTX 'chemical synthesis' . . . . .
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
$AgTx2-MTX 1 mM 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_XEASY
_Saveframe_category software
_Name XEASY
_Version 2.1
loop_
_Vendor
_Address
_Electronic_address
'Bartels et al.' . .
stop_
loop_
_Task
'chemical shift assignment'
'peak picking'
stop_
_Details .
save_
save_ARIA
_Saveframe_category software
_Name ARIA
_Version 1.2
loop_
_Vendor
_Address
_Electronic_address
'Linge, O'Donoghue and Nilges' . .
stop_
loop_
_Task
refinement
'structure solution'
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model DRX
_Field_strength 500
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_2D_DQF-COSY_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D DQF-COSY'
_Sample_label $sample_1
save_
save_2D_1H-1H_TOCSY_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H TOCSY'
_Sample_label $sample_1
save_
save_2D_1H-1H_NOESY_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H NOESY'
_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' 0 . M
pH 3 . pH
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
_Indirect_shift_ratio
water H 1 protons ppm 4.7 internal direct . . . 1.0
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
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Software_label
$XEASY
$ARIA
stop_
loop_
_Experiment_label
'2D DQF-COSY'
'2D 1H-1H TOCSY'
'2D 1H-1H NOESY'
stop_
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chemical_shift_reference
_Mol_system_component_name AgTx2-MTX
_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 2 2 VAL H H 8.423 0.001 1
2 2 2 VAL HA H 4.460 0.001 1
3 2 2 VAL HB H 2.011 0.001 1
4 2 2 VAL HG1 H 0.868 0.001 1
5 2 2 VAL HG2 H 0.868 0.001 1
6 3 3 PRO HA H 4.448 0.004 1
7 3 3 PRO HB2 H 2.204 0.001 1
8 3 3 PRO HB3 H 1.838 0.001 1
9 3 3 PRO HG2 H 2.025 0.001 1
10 3 3 PRO HG3 H 1.937 0.001 1
11 3 3 PRO HD2 H 3.828 0.001 1
12 3 3 PRO HD3 H 3.661 0.004 1
13 4 4 ILE H H 8.062 0.001 1
14 4 4 ILE HA H 4.179 0.001 1
15 4 4 ILE HB H 1.761 0.002 1
16 4 4 ILE HG2 H 0.829 0.001 1
17 4 4 ILE HG12 H 1.097 0.001 1
18 4 4 ILE HG13 H 1.097 0.001 1
19 4 4 ILE HD1 H 0.756 0.003 1
20 5 5 ASN H H 8.479 0.001 1
21 5 5 ASN HA H 4.745 0.001 1
22 5 5 ASN HB2 H 2.615 0.001 1
23 5 5 ASN HB3 H 2.729 0.001 1
24 6 6 VAL H H 8.350 0.001 1
25 6 6 VAL HA H 4.094 0.001 1
26 6 6 VAL HB H 1.694 0.001 1
27 6 6 VAL HG1 H 0.835 0.002 1
28 6 6 VAL HG2 H 0.905 0.001 1
29 7 7 SER H H 8.375 0.001 1
30 7 7 SER HA H 4.885 0.001 1
31 7 7 SER HB2 H 3.851 0.001 1
32 7 7 SER HB3 H 3.851 0.001 1
33 8 8 CYS H H 7.827 0.001 1
34 8 8 CYS HA H 4.843 0.001 1
35 8 8 CYS HB2 H 2.918 0.001 1
36 8 8 CYS HB3 H 3.258 0.002 1
37 9 9 THR H H 9.165 0.003 1
38 9 9 THR HA H 4.373 0.001 1
39 9 9 THR HB H 4.184 0.001 1
40 9 9 THR HG2 H 1.139 0.002 1
41 10 10 GLY H H 7.827 0.001 1
42 10 10 GLY HA2 H 3.909 0.002 1
43 10 10 GLY HA3 H 4.396 0.001 1
44 11 11 SER H H 9.007 0.001 1
45 11 11 SER HA H 3.645 0.001 1
46 11 11 SER HB2 H 3.867 0.001 1
47 11 11 SER HB3 H 3.867 0.001 1
48 12 12 LYS H H 8.408 0.001 1
49 12 12 LYS HA H 2.900 0.001 1
50 13 13 ASP H H 7.299 0.001 1
51 13 13 ASP HA H 4.290 0.002 1
52 13 13 ASP HB2 H 2.762 0.001 1
53 13 13 ASP HB3 H 2.851 0.001 1
54 14 14 CYS H H 7.741 0.001 1
55 14 14 CYS HA H 4.545 0.002 1
56 14 14 CYS HB2 H 2.643 0.001 1
57 14 14 CYS HB3 H 2.970 0.003 1
58 15 15 TYR H H 6.902 0.001 1
59 15 15 TYR HA H 4.907 0.001 1
60 15 15 TYR HB2 H 3.014 0.001 1
61 15 15 TYR HB3 H 3.170 0.003 1
62 16 16 ALA H H 9.048 0.001 1
63 16 16 ALA HA H 4.357 0.006 1
64 16 16 ALA HB H 1.454 0.001 1
65 17 17 PRO HA H 4.327 0.002 1
66 17 17 PRO HB2 H 2.318 0.001 1
67 17 17 PRO HB3 H 2.240 0.001 1
68 17 17 PRO HG2 H 2.108 0.001 1
69 17 17 PRO HG3 H 1.776 0.001 1
70 17 17 PRO HD2 H 3.636 0.001 1
71 17 17 PRO HD3 H 3.636 0.001 1
72 18 18 CYS H H 8.232 0.001 1
73 18 18 CYS HA H 4.656 0.001 1
74 18 18 CYS HB2 H 3.004 0.001 1
75 18 18 CYS HB3 H 3.433 0.001 1
76 19 19 ARG H H 8.765 0.001 1
77 19 19 ARG HA H 3.547 0.001 1
78 19 19 ARG HB2 H 1.534 0.001 1
79 19 19 ARG HB3 H 1.876 0.001 1
80 19 19 ARG HG2 H 1.191 0.004 1
81 19 19 ARG HG3 H 1.352 0.001 1
82 19 19 ARG HD2 H 3.094 0.001 1
83 19 19 ARG HD3 H 3.094 0.001 1
84 19 19 ARG HE H 7.285 0.001 1
85 20 20 LYS H H 7.950 0.001 1
86 20 20 LYS HA H 3.963 0.001 1
87 20 20 LYS HB2 H 1.861 0.001 1
88 20 20 LYS HB3 H 1.953 0.001 1
89 20 20 LYS HG2 H 1.474 0.001 1
90 20 20 LYS HG3 H 1.420 0.001 1
91 20 20 LYS HD2 H 1.640 0.001 1
92 20 20 LYS HD3 H 1.640 0.001 1
93 20 20 LYS HE2 H 2.932 0.001 1
94 20 20 LYS HE3 H 2.932 0.001 1
95 20 20 LYS HZ H 7.497 0.001 1
96 21 21 GLN H H 7.825 0.001 1
97 21 21 GLN HA H 4.153 0.001 1
98 21 21 GLN HB2 H 2.174 0.001 1
99 21 21 GLN HB3 H 2.174 0.001 1
100 21 21 GLN HG2 H 2.294 0.001 1
101 21 21 GLN HG3 H 2.470 0.002 1
102 22 22 THR H H 8.336 0.001 1
103 22 22 THR HA H 4.764 0.001 1
104 22 22 THR HB H 4.436 0.001 1
105 22 22 THR HG2 H 1.190 0.004 1
106 23 23 GLY H H 8.165 0.001 1
107 23 23 GLY HA2 H 3.727 0.001 1
108 23 23 GLY HA3 H 3.543 0.001 1
109 24 24 CYS H H 8.251 0.001 1
110 24 24 CYS HA H 5.025 0.001 1
111 24 24 CYS HB2 H 2.117 0.004 1
112 24 24 CYS HB3 H 3.657 0.001 1
113 25 25 PRO HA H 3.402 1.323 1
114 25 25 PRO HB2 H 2.051 0.919 1
115 25 25 PRO HB3 H 2.051 0.919 1
116 25 25 PRO HG2 H 2.517 1.134 1
117 25 25 PRO HG3 H 2.517 1.134 1
118 25 25 PRO HD2 H 3.725 0.001 1
119 25 25 PRO HD3 H 3.303 0.001 1
120 26 26 ASN H H 7.126 0.001 1
121 26 26 ASN HA H 4.282 0.001 1
122 26 26 ASN HB2 H 2.710 0.001 1
123 26 26 ASN HB3 H 2.784 0.001 1
124 26 26 ASN HD21 H 7.624 0.001 1
125 26 26 ASN HD22 H 6.889 0.001 1
126 27 27 ALA H H 8.147 0.001 1
127 27 27 ALA HA H 5.331 0.001 1
128 27 27 ALA HB H 1.413 0.005 1
129 28 28 LYS H H 8.344 0.001 1
130 28 28 LYS HA H 4.619 0.001 1
131 29 29 CYS H H 8.331 0.001 1
132 29 29 CYS HA H 4.813 0.001 1
133 29 29 CYS HB2 H 2.342 0.150 1
134 29 29 CYS HB3 H 2.737 0.006 1
135 30 30 ILE H H 8.728 0.001 1
136 30 30 ILE HA H 4.255 0.001 1
137 30 30 ILE HB H 1.661 0.001 1
138 30 30 ILE HG2 H 0.818 0.003 1
139 30 30 ILE HG12 H 0.943 0.001 1
140 30 30 ILE HG13 H 0.943 0.001 1
141 30 30 ILE HD1 H 1.357 0.001 1
142 31 31 ASN H H 9.385 0.001 1
143 31 31 ASN HA H 4.277 0.001 1
144 31 31 ASN HB2 H 2.689 0.001 1
145 31 31 ASN HB3 H 2.999 0.001 1
146 32 32 LYS H H 8.403 0.001 1
147 32 32 LYS HA H 3.891 0.001 1
148 32 32 LYS HB2 H 2.104 0.001 1
149 32 32 LYS HB3 H 2.207 0.003 1
150 32 32 LYS HG2 H 1.265 0.002 1
151 32 32 LYS HG3 H 1.354 0.002 1
152 32 32 LYS HD2 H 1.606 0.001 1
153 32 32 LYS HD3 H 1.679 0.001 1
154 32 32 LYS HE2 H 2.900 0.001 1
155 32 32 LYS HE3 H 2.900 0.001 1
156 32 32 LYS HZ H 7.440 0.001 1
157 33 33 SER H H 7.750 0.002 1
158 33 33 SER HA H 5.190 0.002 1
159 33 33 SER HB2 H 3.633 0.002 1
160 33 33 SER HB3 H 3.727 0.001 1
161 34 34 CYS H H 8.703 0.002 1
162 34 34 CYS HA H 4.653 0.001 1
163 34 34 CYS HB2 H 2.468 0.002 1
164 34 34 CYS HB3 H 2.766 0.003 1
165 35 35 LYS H H 9.045 0.001 1
166 35 35 LYS HA H 4.491 0.001 1
167 35 35 LYS HB2 H 1.706 0.001 1
168 35 35 LYS HB3 H 1.619 0.001 1
169 35 35 LYS HG2 H 1.051 0.001 1
170 35 35 LYS HG3 H 0.940 0.001 1
171 35 35 LYS HD2 H 1.495 0.001 1
172 35 35 LYS HD3 H 1.495 0.001 1
173 35 35 LYS HE2 H 2.800 0.001 1
174 35 35 LYS HE3 H 2.703 0.001 1
175 36 36 CYS H H 8.695 0.001 1
176 36 36 CYS HA H 4.972 0.001 1
177 36 36 CYS HB2 H 2.543 0.001 1
178 36 36 CYS HB3 H 3.641 0.003 1
179 37 37 TYR H H 8.197 0.001 1
180 37 37 TYR HA H 4.438 0.001 1
181 37 37 TYR HB2 H 2.488 0.246 1
182 37 37 TYR HB3 H 3.185 0.001 1
183 38 38 GLY H H 9.434 0.001 1
184 38 38 GLY HA2 H 3.809 0.001 1
185 38 38 GLY HA3 H 4.221 0.001 1
186 39 39 CYS H H 8.762 0.001 1
187 39 39 CYS HA H 4.481 0.001 1
188 39 39 CYS HB2 H 2.802 0.001 1
189 39 39 CYS HB3 H 3.160 0.001 1
stop_
save_