data_16963
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Structure of the scorpion toxin U1-Liotoxin-Lw1a
;
_BMRB_accession_number 16963
_BMRB_flat_file_name bmr16963.str
_Entry_type original
_Submission_date 2010-05-28
_Accession_date 2010-05-28
_Entry_origination author
_NMR_STAR_version 2.1.1
_Experimental_method NMR
_Details U1-LITX-Lw1a
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Smith Jennifer . .
2 Hill Justine . .
3 Alewood Paul F. .
4 King Glenn F. .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 231
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2012-03-29 original author .
stop_
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'Unique scorpion toxin with a putative ancestral fold provides insight into evolution of the inhibitor cystine knot motif'
_Citation_status 'in preparation'
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 21670253
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Smith Jennifer J. .
2 Hill Justine M. .
3 Little Michelle J. .
4 Nicholson Graham M. .
5 King Glenn F. .
6 Alewood Paul F. .
stop_
_Journal_abbreviation 'Proc. Natl. Acad. Sci. U. S. A.'
_Journal_volume 108
_Journal_issue 26
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 10478
_Page_last 10483
_Year 2011
_Details .
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name U1-Liotoxin-Lw1a
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
U1-Liotoxin-Lw1a $LITX
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_LITX
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common U1-Liotoxin-Lw1a
_Molecular_mass 4174.9
_Mol_thiol_state 'all disulfide bound'
loop_
_Biological_function
'Insecticidal toxin'
stop_
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 36
_Mol_residue_sequence
;
DFPLSKEYESCVRPRKCKPP
LKCNKAQICVDPNKGW
;
loop_
_Residue_seq_code
_Residue_label
1 ASP 2 PHE 3 PRO 4 LEU 5 SER
6 LYS 7 GLU 8 TYR 9 GLU 10 SER
11 CYS 12 VAL 13 ARG 14 PRO 15 ARG
16 LYS 17 CYS 18 LYS 19 PRO 20 PRO
21 LEU 22 LYS 23 CYS 24 ASN 25 LYS
26 ALA 27 GLN 28 ILE 29 CYS 30 VAL
31 ASP 32 PRO 33 ASN 34 LYS 35 GLY
36 TRP
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2014-11-10
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 2KYJ "Structure Of The Scorpion Toxin U1-Liotoxin-Lw1a" 100.00 36 100.00 100.00 1.11e-16
SP P0DJ08 "RecName: Full=Phi-liotoxin-Lw1a; Short=Phi-LITX-Lw1a; AltName: Full=U1-liotoxin-Lw1a; Short=U1-LITX-Lw1a; Flags: Precursor [Lio" 100.00 75 100.00 100.00 1.31e-17
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 U1-Liotoxin-Lw1a 11 CYS SG U1-Liotoxin-Lw1a 23 CYS SG
single disulfide U1-Liotoxin-Lw1a 17 CYS SG U1-Liotoxin-Lw1a 29 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
$LITX 'Australian rainforest scorpion' 27399 Eukaryota Metazoa Liocheles waigiensis
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
_Details
$LITX 'chemical synthesis' . . . . . 'Solid-phase Boc chemistry'
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
$LITX 0.3 mM 'natural abundance'
H2O 90 % 'natural abundance'
D2O 10 % 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_NMRPipe
_Saveframe_category software
_Name NMRPipe
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . .
stop_
loop_
_Task
processing
stop_
_Details .
save_
save_XEASY
_Saveframe_category software
_Name XEASY
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Bartels et al.' . .
stop_
loop_
_Task
'chemical shift assignment'
stop_
_Details .
save_
save_CYANA
_Saveframe_category software
_Name CYANA
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Guntert, Mumenthaler and Wuthrich' . .
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 900
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_2D_1H-1H_COSY_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H 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
temperature 283 . K
pH 3.1 . pH
pressure 1 . atm
'ionic strength' 1 . mM
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
_Indirect_shift_ratio
DSS H 1 'methyl protons' ppm 0.00 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_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Software_label
$XEASY
stop_
loop_
_Experiment_label
'2D 1H-1H 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_1
_Mol_system_component_name U1-Liotoxin-Lw1a
_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 ASP HA H 4.119 0.025 1
2 1 1 ASP HB2 H 2.808 0.025 2
3 1 1 ASP HB3 H 2.658 0.025 2
4 2 2 PHE H H 8.762 0.025 1
5 2 2 PHE HA H 4.869 0.025 1
6 2 2 PHE HB2 H 3.155 0.025 2
7 2 2 PHE HB3 H 2.795 0.025 2
8 2 2 PHE HD1 H 7.286 0.025 1
9 2 2 PHE HD2 H 7.286 0.025 1
10 2 2 PHE HE1 H 7.334 0.025 1
11 2 2 PHE HE2 H 7.334 0.025 1
12 3 3 PRO HA H 4.554 0.025 1
13 3 3 PRO HB2 H 2.346 0.025 1
14 3 3 PRO HB3 H 2.346 0.025 1
15 3 3 PRO HD2 H 3.919 0.025 2
16 3 3 PRO HD3 H 3.653 0.025 2
17 3 3 PRO HG2 H 2.053 0.025 2
18 3 3 PRO HG3 H 1.921 0.025 2
19 4 4 LEU H H 8.697 0.025 1
20 4 4 LEU HA H 4.583 0.025 1
21 4 4 LEU HB2 H 1.675 0.025 2
22 4 4 LEU HB3 H 1.159 0.025 2
23 4 4 LEU HD1 H 0.990 0.025 2
24 4 4 LEU HD2 H 0.853 0.025 2
25 4 4 LEU HG H 1.806 0.025 1
26 5 5 SER H H 9.348 0.025 1
27 5 5 SER HA H 4.398 0.025 1
28 5 5 SER HB2 H 3.811 0.025 1
29 5 5 SER HB3 H 3.811 0.025 1
30 6 6 LYS H H 8.404 0.025 1
31 6 6 LYS HA H 4.259 0.025 1
32 6 6 LYS HB2 H 1.509 0.025 1
33 6 6 LYS HB3 H 1.509 0.025 1
34 6 6 LYS HD2 H 1.357 0.025 1
35 6 6 LYS HD3 H 1.357 0.025 1
36 6 6 LYS HE2 H 3.013 0.025 1
37 6 6 LYS HE3 H 3.013 0.025 1
38 6 6 LYS HG2 H 1.956 0.025 2
39 6 6 LYS HG3 H 1.670 0.025 2
40 7 7 GLU H H 8.216 0.025 1
41 7 7 GLU HA H 3.320 0.025 1
42 7 7 GLU HB2 H 1.675 0.025 1
43 7 7 GLU HB3 H 1.675 0.025 1
44 7 7 GLU HG2 H 1.721 0.025 1
45 7 7 GLU HG3 H 1.139 0.025 1
46 8 8 TYR H H 9.431 0.025 1
47 8 8 TYR HA H 4.026 0.025 1
48 8 8 TYR HB2 H 3.414 0.025 2
49 8 8 TYR HB3 H 3.319 0.025 2
50 8 8 TYR HD1 H 7.030 0.025 1
51 8 8 TYR HD2 H 7.030 0.025 1
52 8 8 TYR HE1 H 6.803 0.025 1
53 8 8 TYR HE2 H 6.803 0.025 1
54 9 9 GLU H H 8.104 0.025 1
55 9 9 GLU HA H 4.481 0.025 1
56 9 9 GLU HB2 H 2.342 0.025 1
57 9 9 GLU HB3 H 2.342 0.025 1
58 9 9 GLU HG2 H 2.262 0.025 2
59 9 9 GLU HG3 H 2.122 0.025 2
60 10 10 SER H H 8.351 0.025 1
61 10 10 SER HA H 4.540 0.025 1
62 10 10 SER HB2 H 4.022 0.025 2
63 10 10 SER HB3 H 3.601 0.025 2
64 11 11 CYS H H 8.568 0.025 1
65 11 11 CYS HA H 4.566 0.025 1
66 11 11 CYS HB2 H 3.320 0.025 2
67 11 11 CYS HB3 H 2.919 0.025 2
68 12 12 VAL H H 7.582 0.025 1
69 12 12 VAL HA H 3.786 0.025 1
70 12 12 VAL HB H 1.706 0.025 1
71 12 12 VAL HG1 H 1.030 0.025 2
72 12 12 VAL HG2 H 1.018 0.025 2
73 13 13 ARG H H 8.805 0.025 1
74 13 13 ARG HA H 4.329 0.025 1
75 13 13 ARG HB2 H 1.785 0.025 1
76 13 13 ARG HB3 H 1.785 0.025 1
77 13 13 ARG HD2 H 3.205 0.025 1
78 13 13 ARG HD3 H 3.205 0.025 1
79 13 13 ARG HE H 7.259 0.025 1
80 13 13 ARG HG2 H 1.839 0.025 2
81 13 13 ARG HG3 H 1.627 0.025 2
82 14 14 PRO HA H 4.586 0.025 1
83 14 14 PRO HB2 H 2.436 0.025 2
84 14 14 PRO HB3 H 2.074 0.025 2
85 14 14 PRO HD2 H 3.577 0.025 2
86 14 14 PRO HD3 H 3.342 0.025 2
87 14 14 PRO HG2 H 2.055 0.025 2
88 14 14 PRO HG3 H 1.580 0.025 2
89 15 15 ARG H H 8.789 0.025 1
90 15 15 ARG HA H 4.281 0.025 1
91 15 15 ARG HB2 H 1.654 0.025 2
92 15 15 ARG HB3 H 1.431 0.025 2
93 15 15 ARG HD2 H 2.888 0.025 2
94 15 15 ARG HD3 H 2.766 0.025 2
95 15 15 ARG HE H 6.924 0.025 1
96 15 15 ARG HG2 H 1.347 0.025 2
97 15 15 ARG HG3 H 1.273 0.025 2
98 16 16 LYS H H 8.883 0.025 1
99 16 16 LYS HA H 4.517 0.025 1
100 16 16 LYS HB2 H 1.796 0.025 2
101 16 16 LYS HB3 H 1.596 0.025 2
102 16 16 LYS HD2 H 1.660 0.025 1
103 16 16 LYS HD3 H 1.660 0.025 1
104 16 16 LYS HE2 H 2.919 0.025 1
105 16 16 LYS HE3 H 2.919 0.025 1
106 16 16 LYS HG2 H 1.422 0.025 2
107 16 16 LYS HG3 H 1.370 0.025 2
108 17 17 CYS H H 8.971 0.025 1
109 17 17 CYS HA H 4.589 0.025 1
110 17 17 CYS HB2 H 2.661 0.025 2
111 17 17 CYS HB3 H 2.285 0.025 2
112 18 18 LYS H H 9.231 0.025 1
113 18 18 LYS HA H 4.308 0.025 1
114 18 18 LYS HB2 H 1.769 0.025 2
115 18 18 LYS HB3 H 1.466 0.025 2
116 18 18 LYS HE2 H 2.980 0.025 1
117 18 18 LYS HE3 H 2.980 0.025 1
118 18 18 LYS HG2 H 1.347 0.025 1
119 18 18 LYS HG3 H 1.347 0.025 1
120 19 19 PRO HA H 4.638 0.025 1
121 19 19 PRO HB2 H 2.352 0.025 2
122 19 19 PRO HB3 H 1.781 0.025 2
123 19 19 PRO HD2 H 4.186 0.025 2
124 19 19 PRO HD3 H 3.648 0.025 2
125 19 19 PRO HG2 H 2.116 0.025 2
126 19 19 PRO HG3 H 2.011 0.025 2
127 20 20 PRO HA H 4.628 0.025 1
128 20 20 PRO HB2 H 2.432 0.025 2
129 20 20 PRO HB3 H 2.007 0.025 2
130 20 20 PRO HD2 H 3.505 0.025 2
131 20 20 PRO HD3 H 3.357 0.025 2
132 20 20 PRO HG2 H 1.959 0.025 2
133 20 20 PRO HG3 H 1.531 0.025 2
134 21 21 LEU H H 8.629 0.025 1
135 21 21 LEU HA H 4.142 0.025 1
136 21 21 LEU HB2 H 1.865 0.025 2
137 21 21 LEU HB3 H 1.018 0.025 2
138 21 21 LEU HD1 H 0.774 0.025 2
139 21 21 LEU HD2 H 0.548 0.025 2
140 21 21 LEU HG H 1.676 0.025 1
141 22 22 LYS H H 8.973 0.025 1
142 22 22 LYS HA H 4.517 0.025 1
143 22 22 LYS HB2 H 1.605 0.025 2
144 22 22 LYS HB3 H 1.511 0.025 2
145 22 22 LYS HD2 H 1.418 0.025 2
146 22 22 LYS HD3 H 1.370 0.025 2
147 22 22 LYS HG2 H 1.276 0.025 2
148 22 22 LYS HG3 H 1.230 0.025 2
149 23 23 CYS H H 8.734 0.025 1
150 23 23 CYS HA H 4.752 0.025 1
151 23 23 CYS HB2 H 3.102 0.025 2
152 23 23 CYS HB3 H 3.037 0.025 2
153 24 24 ASN H H 8.894 0.025 1
154 24 24 ASN HA H 4.712 0.025 1
155 24 24 ASN HB2 H 3.640 0.025 2
156 24 24 ASN HB3 H 2.799 0.025 2
157 24 24 ASN HD21 H 7.428 0.025 2
158 24 24 ASN HD22 H 6.799 0.025 2
159 25 25 LYS H H 8.393 0.025 1
160 25 25 LYS HA H 4.002 0.025 1
161 25 25 LYS HB2 H 1.791 0.025 1
162 25 25 LYS HB3 H 1.791 0.025 1
163 25 25 LYS HD2 H 1.660 0.025 1
164 25 25 LYS HD3 H 1.660 0.025 1
165 25 25 LYS HG2 H 1.465 0.025 1
166 25 25 LYS HG3 H 1.465 0.025 1
167 26 26 ALA H H 7.307 0.025 1
168 26 26 ALA HA H 4.371 0.025 1
169 26 26 ALA HB H 1.371 0.025 1
170 27 27 GLN H H 8.242 0.025 1
171 27 27 GLN HA H 3.845 0.025 1
172 27 27 GLN HB2 H 2.054 0.025 2
173 27 27 GLN HB3 H 1.836 0.025 2
174 27 27 GLN HE21 H 6.892 0.025 2
175 27 27 GLN HE22 H 7.620 0.025 2
176 27 27 GLN HG2 H 2.391 0.025 2
177 27 27 GLN HG3 H 2.189 0.025 2
178 28 28 ILE H H 7.851 0.025 1
179 28 28 ILE HA H 4.726 0.025 1
180 28 28 ILE HB H 1.490 0.025 1
181 28 28 ILE HD1 H 0.783 0.025 1
182 28 28 ILE HG12 H 1.278 0.025 2
183 28 28 ILE HG13 H 0.994 0.025 2
184 28 28 ILE HG2 H 0.760 0.025 1
185 29 29 CYS H H 8.078 0.025 1
186 29 29 CYS HA H 5.010 0.025 1
187 29 29 CYS HB2 H 2.980 0.025 2
188 29 29 CYS HB3 H 2.428 0.025 2
189 30 30 VAL H H 9.460 0.025 1
190 30 30 VAL HA H 4.727 0.025 1
191 30 30 VAL HB H 2.167 0.025 1
192 30 30 VAL HG1 H 0.831 0.025 1
193 30 30 VAL HG2 H 0.831 0.025 1
194 31 31 ASP H H 8.731 0.025 1
195 31 31 ASP HA H 4.704 0.025 1
196 31 31 ASP HB2 H 2.827 0.025 2
197 31 31 ASP HB3 H 2.458 0.025 2
198 32 32 PRO HA H 4.306 0.025 1
199 32 32 PRO HB2 H 2.146 0.025 2
200 32 32 PRO HB3 H 2.026 0.025 2
201 32 32 PRO HD2 H 3.915 0.025 2
202 32 32 PRO HD3 H 3.857 0.025 2
203 32 32 PRO HG2 H 1.969 0.025 2
204 32 32 PRO HG3 H 1.933 0.025 2
205 33 33 ASN H H 8.458 0.025 1
206 33 33 ASN HA H 4.652 0.025 1
207 33 33 ASN HB2 H 2.752 0.025 1
208 33 33 ASN HB3 H 2.752 0.025 1
209 33 33 ASN HD21 H 7.838 0.025 2
210 33 33 ASN HD22 H 7.008 0.025 2
211 34 34 LYS H H 7.935 0.025 1
212 34 34 LYS HA H 4.283 0.025 1
213 34 34 LYS HB2 H 1.811 0.025 2
214 34 34 LYS HB3 H 1.748 0.025 2
215 34 34 LYS HD2 H 1.631 0.025 1
216 34 34 LYS HD3 H 1.631 0.025 1
217 34 34 LYS HG2 H 1.323 0.025 2
218 34 34 LYS HG3 H 1.277 0.025 2
219 35 35 GLY H H 8.223 0.025 1
220 35 35 GLY HA2 H 3.955 0.025 2
221 35 35 GLY HA3 H 3.821 0.025 2
222 36 36 TRP H H 7.733 0.025 1
223 36 36 TRP HA H 4.557 0.025 1
224 36 36 TRP HB2 H 3.317 0.025 2
225 36 36 TRP HB3 H 3.224 0.025 2
226 36 36 TRP HD1 H 7.208 0.025 1
227 36 36 TRP HE1 H 10.153 0.025 1
228 36 36 TRP HE3 H 7.658 0.025 1
229 36 36 TRP HH2 H 7.198 0.025 1
230 36 36 TRP HZ2 H 7.479 0.025 1
231 36 36 TRP HZ3 H 7.124 0.025 1
stop_
save_