data_17247
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Solution NMR Structure of xenopus Fn14
;
_BMRB_accession_number 17247
_BMRB_flat_file_name bmr17247.str
_Entry_type original
_Submission_date 2010-10-11
_Accession_date 2010-10-11
_Entry_origination author
_NMR_STAR_version 2.1.1
_Experimental_method NMR
_Details 'solution NMR structure of xenopus Fn14 CRD'
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Pellegrini M. . .
2 Willen L. . .
3 Perroud M. . .
4 Krushinskie D. . .
5 Strauch K. . .
6 Cuervo H. . .
7 Sun Y. . .
8 Day E. S. .
9 Schneider P. . .
10 Zheng T. S. .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 193
"15N chemical shifts" 36
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2013-06-04 original author .
stop_
_Original_release_date 2013-06-04
save_
#############################
# Citation for this entry #
#############################
save_citations
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'Structure of the extracellular domains of human and Xenopus Fn14: implications in the evolution of TWEAK and Fn14 interactions.'
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 23438059
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Pellegrini Maria . .
2 Willen Laure . .
3 Perroud Mai . .
4 Krushinskie Dennis . .
5 Strauch Kathy . .
6 Cuervo Hernan . .
7 Day Eric S. .
8 Schneider Pascal . .
9 Zheng Timothy S. .
stop_
_Journal_abbreviation 'FEBS J.'
_Journal_name_full 'The FEBS journal'
_Journal_volume 280
_Journal_issue 8
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 1818
_Page_last 1829
_Year 2013
_Details .
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name xeFn14
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
xeFn14 $xeFn14
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_xeFn14
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common xeFn14
_Molecular_mass 5682.339
_Mol_thiol_state 'all disulfide bound'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 66
_Mol_residue_sequence
;
SQGECPEGRAYSQDLGKCME
CSVCKNSEKSDFCQNCPSKT
EQPDFPWIWVEQKLISEEDL
HHHHHH
;
loop_
_Residue_seq_code
_Residue_label
1 SER 2 GLN 3 GLY 4 GLU 5 CYS
6 PRO 7 GLU 8 GLY 9 ARG 10 ALA
11 TYR 12 SER 13 GLN 14 ASP 15 LEU
16 GLY 17 LYS 18 CYS 19 MET 20 GLU
21 CYS 22 SER 23 VAL 24 CYS 25 LYS
26 ASN 27 SER 28 GLU 29 LYS 30 SER
31 ASP 32 PHE 33 CYS 34 GLN 35 ASN
36 CYS 37 PRO 38 SER 39 LYS 40 THR
41 GLU 42 GLN 43 PRO 44 ASP 45 PHE
46 PRO 47 TRP 48 ILE 49 TRP 50 VAL
51 GLU 52 GLN 53 LYS 54 LEU 55 ILE
56 SER 57 GLU 58 GLU 59 ASP 60 LEU
61 HIS 62 HIS 63 HIS 64 HIS 65 HIS
66 HIS
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2015-01-30
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 2KN0 "Solution Nmr Structure Of Xenopus Fn14" 100.00 66 100.00 100.00 2.31e-40
GB AAI69735 "Fn14 protein [Xenopus laevis]" 75.76 120 100.00 100.00 9.58e-30
GB AAI69737 "Fn14 protein [Xenopus laevis]" 75.76 120 100.00 100.00 9.58e-30
GB AAR21225 "Fn14 [Xenopus laevis]" 75.76 120 100.00 100.00 1.14e-29
REF NP_001083640 "tumor necrosis factor receptor superfamily, member 12A precursor [Xenopus laevis]" 75.76 120 100.00 100.00 1.14e-29
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
_Gene_mnemonic
$xeFn14 'African clawed frog' 8355 Eukaryota Metazoa Xenopus laevis 'TNFRSF12A, FN14'
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
$xeFn14 'recombinant technology' . Pichia Pastoris . N/A
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Concentration_min_value
_Concentration_max_value
_Isotopic_labeling
$xeFn14 . uM 500 700 '[U-99% 15N]'
'sodium phosphate' 10 mM . . 'natural abundance'
'sodium chloride' 137 mM . . 'natural abundance'
'potassium chloride' 2.7 mM . . 'natural abundance'
H2O 95 % . . 'natural abundance'
D2O 5 % . . 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_CNS
_Saveframe_category software
_Name CNS
_Version 1.1
loop_
_Vendor
_Address
_Electronic_address
'Brunger A. T. et.al.' . .
stop_
loop_
_Task
'structure solution'
stop_
_Details .
save_
save_SPARKY
_Saveframe_category software
_Name SPARKY
_Version 3.11
loop_
_Vendor
_Address
_Electronic_address
Goddard . .
stop_
loop_
_Task
'data analysis'
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model Avance
_Field_strength 600
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_3D_1H-15N_NOESY_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-15N NOESY'
_Sample_label $sample
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' 140 . mM
pH 7.4 . pH
pressure 1 . atm
temperature 298 . K
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
TSP H 1 'methyl protons' ppm 0.0 internal direct . . . 1.000000000
TSP N 15 'methyl protons' ppm 0.0 internal indirect . . . 0.101329118
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
$SPARKY
stop_
loop_
_Experiment_label
'3D 1H-15N NOESY'
stop_
loop_
_Sample_label
$sample
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chemical_shift_reference_1
_Mol_system_component_name xeFn14
_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 3 3 GLY H H 8.028 0.002 1
2 3 3 GLY HA2 H 3.567 0.002 2
3 3 3 GLY HA3 H 3.413 0.001 2
4 3 3 GLY N N 110.780 0.009 1
5 4 4 GLU H H 7.992 0.002 1
6 4 4 GLU HA H 4.169 0.003 1
7 4 4 GLU HB2 H 1.884 0.000 2
8 4 4 GLU HB3 H 1.794 0.000 2
9 4 4 GLU HG2 H 2.027 0.001 1
10 4 4 GLU HG3 H 2.027 0.001 1
11 4 4 GLU N N 119.948 0.037 1
12 5 5 CYS H H 8.458 0.003 1
13 5 5 CYS HA H 5.109 0.008 1
14 5 5 CYS HB2 H 2.657 0.002 2
15 5 5 CYS HB3 H 2.485 0.004 2
16 5 5 CYS N N 119.368 0.034 1
17 6 6 PRO HA H 4.419 0.005 1
18 6 6 PRO HD2 H 3.858 0.000 2
19 6 6 PRO HD3 H 3.149 0.001 2
20 7 7 GLU H H 8.291 0.003 1
21 7 7 GLU HA H 3.987 0.003 1
22 7 7 GLU HB2 H 1.848 0.000 2
23 7 7 GLU HG2 H 2.197 0.004 1
24 7 7 GLU HG3 H 2.197 0.004 1
25 7 7 GLU N N 119.412 0.040 1
26 8 8 GLY H H 8.876 0.003 1
27 8 8 GLY HA2 H 4.261 0.010 2
28 8 8 GLY HA3 H 3.652 0.001 2
29 8 8 GLY N N 113.611 0.627 1
30 9 9 ARG H H 8.195 0.020 1
31 9 9 ARG HA H 5.305 0.004 1
32 9 9 ARG HB2 H 1.610 0.004 2
33 9 9 ARG HB3 H 1.367 0.001 2
34 9 9 ARG HD2 H 2.731 0.000 2
35 9 9 ARG HD3 H 2.638 0.016 2
36 9 9 ARG HG2 H 1.213 0.008 2
37 9 9 ARG N N 119.572 0.021 1
38 10 10 ALA H H 8.765 0.007 1
39 10 10 ALA HA H 4.507 0.002 1
40 10 10 ALA HB H 1.349 0.005 1
41 10 10 ALA N N 120.523 0.014 1
42 11 11 TYR H H 9.026 0.005 1
43 11 11 TYR HA H 3.843 0.002 1
44 11 11 TYR HB2 H 2.887 0.002 2
45 11 11 TYR HB3 H 2.672 0.007 2
46 11 11 TYR HD1 H 6.648 0.004 1
47 11 11 TYR HD2 H 6.648 0.004 1
48 11 11 TYR HE1 H 6.457 0.001 1
49 11 11 TYR HE2 H 6.457 0.001 1
50 11 11 TYR N N 123.732 0.010 1
51 12 12 SER H H 7.473 0.003 1
52 12 12 SER HA H 4.649 0.005 1
53 12 12 SER HB2 H 3.646 0.002 2
54 12 12 SER HB3 H 3.588 0.001 2
55 12 12 SER N N 121.259 0.015 1
56 13 13 GLN H H 8.660 0.004 1
57 13 13 GLN HA H 3.937 0.001 1
58 13 13 GLN HB2 H 2.069 0.004 1
59 13 13 GLN HB3 H 2.069 0.004 1
60 13 13 GLN HG2 H 2.459 0.006 1
61 13 13 GLN HG3 H 2.459 0.006 1
62 13 13 GLN N N 131.258 0.008 1
63 14 14 ASP H H 9.782 0.004 1
64 14 14 ASP HA H 4.216 0.002 1
65 14 14 ASP HB2 H 2.422 0.002 1
66 14 14 ASP HB3 H 2.422 0.002 1
67 14 14 ASP N N 121.230 0.012 1
68 15 15 LEU H H 7.718 0.003 1
69 15 15 LEU HA H 4.243 0.001 1
70 15 15 LEU HB2 H 1.294 0.005 2
71 15 15 LEU HB3 H 1.571 0.008 2
72 15 15 LEU HD1 H 0.885 0.000 2
73 15 15 LEU HD2 H 0.739 0.006 2
74 15 15 LEU N N 115.477 0.008 1
75 16 16 GLY H H 8.072 0.056 1
76 16 16 GLY HA2 H 3.741 0.000 2
77 16 16 GLY HA3 H 3.630 0.000 2
78 16 16 GLY N N 111.342 0.014 1
79 17 17 LYS H H 6.736 0.004 1
80 17 17 LYS HA H 4.560 0.002 1
81 17 17 LYS HB2 H 1.731 0.004 2
82 17 17 LYS HB3 H 1.476 0.002 2
83 17 17 LYS HG2 H 0.928 0.000 2
84 17 17 LYS HG3 H 0.791 0.006 2
85 17 17 LYS N N 111.749 0.029 1
86 18 18 CYS H H 8.787 0.001 1
87 18 18 CYS HA H 4.490 0.005 1
88 18 18 CYS HB2 H 3.032 0.002 2
89 18 18 CYS HB3 H 2.345 0.003 2
90 18 18 CYS N N 118.891 0.016 1
91 19 19 MET H H 8.668 0.009 1
92 19 19 MET HA H 4.543 0.003 1
93 19 19 MET HB2 H 0.871 0.007 2
94 19 19 MET HB3 H 0.123 0.006 2
95 19 19 MET HG2 H 1.766 0.005 2
96 19 19 MET HG3 H 1.610 0.005 2
97 19 19 MET N N 124.226 0.015 1
98 20 20 GLU H H 8.482 0.001 1
99 20 20 GLU HA H 4.063 0.006 1
100 20 20 GLU HB2 H 1.910 0.007 1
101 20 20 GLU HB3 H 1.910 0.007 1
102 20 20 GLU HG2 H 2.183 0.001 1
103 20 20 GLU HG3 H 2.183 0.001 1
104 20 20 GLU N N 119.707 0.010 1
105 21 21 CYS H H 8.675 0.003 1
106 21 21 CYS HA H 4.710 0.004 1
107 21 21 CYS HB2 H 3.059 0.001 2
108 21 21 CYS HB3 H 2.782 0.006 2
109 21 21 CYS N N 121.558 0.020 1
110 23 23 VAL H H 7.280 0.003 1
111 23 23 VAL HA H 4.072 0.002 1
112 23 23 VAL HB H 2.420 0.003 1
113 23 23 VAL HG1 H 1.135 0.005 2
114 23 23 VAL HG2 H 1.007 0.004 2
115 23 23 VAL N N 118.261 0.010 1
116 24 24 CYS H H 7.767 0.002 1
117 24 24 CYS HA H 4.180 0.000 1
118 24 24 CYS HB2 H 2.978 0.001 1
119 24 24 CYS HB3 H 2.978 0.001 1
120 24 24 CYS N N 119.304 0.017 1
121 28 28 GLU HG2 H 2.117 0.000 1
122 28 28 GLU HG3 H 2.117 0.000 1
123 29 29 LYS H H 8.202 0.004 1
124 29 29 LYS HA H 4.139 0.002 1
125 29 29 LYS HB2 H 1.739 0.001 2
126 29 29 LYS HB3 H 1.583 0.007 2
127 29 29 LYS HG2 H 1.262 0.005 1
128 29 29 LYS HG3 H 1.262 0.005 1
129 29 29 LYS N N 120.600 0.034 1
130 30 30 SER H H 7.536 0.003 1
131 30 30 SER HA H 4.281 0.002 1
132 30 30 SER HB2 H 3.636 0.002 2
133 30 30 SER HB3 H 3.342 0.004 2
134 30 30 SER N N 117.040 0.033 1
135 31 31 ASP H H 9.097 0.002 1
136 31 31 ASP HA H 4.101 0.004 1
137 31 31 ASP HB2 H 2.807 0.003 1
138 31 31 ASP HB3 H 2.807 0.003 1
139 31 31 ASP N N 126.257 0.013 1
140 32 32 PHE H H 8.631 0.003 1
141 32 32 PHE HA H 4.373 0.003 1
142 32 32 PHE HB2 H 2.778 0.006 2
143 32 32 PHE HB3 H 2.420 0.003 2
144 32 32 PHE HD1 H 6.908 0.002 1
145 32 32 PHE HD2 H 6.908 0.002 1
146 32 32 PHE HE1 H 7.291 0.004 1
147 32 32 PHE HE2 H 7.291 0.004 1
148 32 32 PHE HZ H 7.017 0.001 1
149 32 32 PHE N N 118.713 0.019 1
150 33 33 CYS H H 6.822 0.003 1
151 33 33 CYS HA H 3.919 0.004 1
152 33 33 CYS HB2 H 2.856 0.004 2
153 33 33 CYS HB3 H 2.577 0.002 2
154 33 33 CYS N N 118.803 0.016 1
155 34 34 GLN H H 7.875 0.003 1
156 34 34 GLN HA H 4.042 0.002 1
157 34 34 GLN HB2 H 1.979 0.002 1
158 34 34 GLN HB3 H 1.979 0.002 1
159 34 34 GLN HE21 H 7.404 0.000 1
160 34 34 GLN HE22 H 7.404 0.000 1
161 34 34 GLN HG2 H 2.291 0.002 1
162 34 34 GLN HG3 H 2.291 0.002 1
163 34 34 GLN N N 119.009 0.025 1
164 35 35 ASN H H 7.654 0.006 1
165 35 35 ASN HA H 4.936 0.001 1
166 35 35 ASN HB2 H 3.112 0.004 2
167 35 35 ASN HB3 H 2.627 0.006 2
168 35 35 ASN N N 115.831 0.019 1
169 36 36 CYS H H 7.218 0.003 1
170 36 36 CYS HA H 4.819 0.001 1
171 36 36 CYS HB2 H 3.090 0.003 2
172 36 36 CYS HB3 H 3.013 0.008 2
173 36 36 CYS N N 120.323 0.013 1
174 37 37 PRO HD2 H 3.803 0.001 2
175 37 37 PRO HD3 H 3.625 0.001 2
176 39 39 LYS HA H 4.288 0.000 1
177 40 40 THR H H 8.088 0.003 1
178 40 40 THR HA H 4.173 0.002 1
179 40 40 THR HB H 4.046 0.000 1
180 40 40 THR HG2 H 1.053 0.002 1
181 40 40 THR N N 115.451 0.028 1
182 42 42 GLN H H 8.280 0.001 1
183 42 42 GLN HA H 4.497 0.002 1
184 42 42 GLN HB2 H 1.967 0.000 2
185 42 42 GLN HB3 H 1.802 0.000 2
186 42 42 GLN HG2 H 2.236 0.000 1
187 42 42 GLN HG3 H 2.236 0.000 1
188 42 42 GLN N N 122.206 0.003 1
189 43 43 PRO HD2 H 3.586 0.000 2
190 43 43 PRO HD3 H 3.508 0.000 2
191 44 44 ASP H H 8.200 0.009 1
192 44 44 ASP HA H 4.342 0.008 1
193 44 44 ASP HB2 H 2.365 0.005 1
194 44 44 ASP HB3 H 2.365 0.005 1
195 44 44 ASP N N 119.590 0.030 1
196 45 45 PHE H H 7.773 0.002 1
197 45 45 PHE HA H 4.559 0.004 1
198 45 45 PHE HB2 H 2.570 0.000 1
199 45 45 PHE HB3 H 2.570 0.000 1
200 45 45 PHE HD1 H 7.026 0.000 1
201 45 45 PHE HD2 H 7.026 0.000 1
202 45 45 PHE N N 120.327 0.034 1
203 46 46 PRO HA H 4.221 0.001 1
204 46 46 PRO HD2 H 3.470 0.000 2
205 46 46 PRO HD3 H 3.124 0.000 2
206 47 47 TRP H H 7.630 0.002 1
207 47 47 TRP HA H 4.508 0.005 1
208 47 47 TRP HB2 H 3.062 0.002 1
209 47 47 TRP HB3 H 3.062 0.002 1
210 47 47 TRP N N 119.972 0.026 1
211 48 48 ILE H H 7.544 0.002 1
212 48 48 ILE HA H 3.953 0.001 1
213 48 48 ILE HB H 1.548 0.005 1
214 48 48 ILE HD1 H 0.776 0.127 1
215 48 48 ILE HG12 H 0.605 0.001 1
216 48 48 ILE HG13 H 0.605 0.001 1
217 48 48 ILE N N 121.765 0.025 1
218 49 49 TRP H H 7.887 0.008 1
219 49 49 TRP HA H 4.478 0.004 1
220 49 49 TRP HB2 H 3.112 0.006 2
221 49 49 TRP HB3 H 3.026 0.005 2
222 49 49 TRP HE3 H 7.420 0.002 1
223 49 49 TRP N N 124.602 0.017 1
224 50 50 VAL H H 7.657 0.004 1
225 50 50 VAL HA H 3.823 0.005 1
226 50 50 VAL HB H 1.813 0.002 1
227 50 50 VAL HG1 H 0.722 0.008 1
228 50 50 VAL HG2 H 0.722 0.008 1
229 50 50 VAL N N 122.559 0.036 1
stop_
save_