data_7001
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Structure of the Phosphorylation Motif of the oncogenic Protein beta-Catenin
Recognized By a Selective Monoclonal Antibody
;
_BMRB_accession_number 7001
_BMRB_flat_file_name bmr7001.str
_Entry_type original
_Submission_date 2006-02-22
_Accession_date 2006-02-22
_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 Megy Simon . .
2 Bertho Gildas . .
3 Gharbi-Benarous Josyane . .
4 Baleux Francoise . .
5 Benarous Richard . .
6 Girault Jean-Pierre . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 145
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2006-10-19 original author .
stop_
_Original_release_date 2006-10-19
save_
#############################
# Citation for this entry #
#############################
save_Publi_1
_Saveframe_category entry_citation
_Citation_full .
_Citation_title
;
STD and TRNOESY NMR Studies for the Epitope Mapping of the Phosphorylation
Motif of the oncogenic Protein beta-Catenin Recognized By a Selective
Monoclonal Antibody
;
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 16996060
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Megy Simon . .
2 Bertho Gildas . .
3 Gharbi-Benarous Josyane . .
4 Baleux Francoise . .
5 Benarous Richard . .
6 Girault Jean-Pierre . .
stop_
_Journal_abbreviation 'FEBS Lett.'
_Journal_volume 580
_Journal_issue 22
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 5411
_Page_last 5422
_Year 2006
_Details .
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name 'P-beta-Cat 19-44'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'P-beta-Cat 19-44' $P-beta-Cat_19-44
stop_
_System_molecular_weight .
_System_physical_state native
_System_oligomer_state ?
_System_paramagnetic no
_System_thiol_state 'not present'
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_P-beta-Cat_19-44
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common 'P-beta-Cat peptide'
_Molecular_mass .
_Mol_thiol_state 'not present'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 28
_Mol_residue_sequence
;
XKAAVSHWQQQSYLDXGIHX
GATTTAPX
;
loop_
_Residue_seq_code
_Residue_author_seq_code
_Residue_label
1 18 ACE 2 19 LYS 3 20 ALA 4 21 ALA 5 22 VAL
6 23 SER 7 24 HIS 8 25 TRP 9 26 GLN 10 27 GLN
11 28 GLN 12 29 SER 13 30 TYR 14 31 LEU 15 32 ASP
16 33 SEP 17 34 GLY 18 35 ILE 19 36 HIS 20 37 SEP
21 38 GLY 22 39 ALA 23 40 THR 24 41 THR 25 42 THR
26 43 ALA 27 44 PRO 28 45 NH2
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2014-05-12
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 1P22 "Structure Of A Beta-Trcp1-Skp1-Beta-Catenin Complex: Destruction Motif Binding And Lysine Specificity On The Scfbeta-Trcp1 Ubiq" 92.31 26 100.00 100.00 2.54e-05
PDB 2G57 "Structure Of The Phosphorylation Motif Of The Oncogenic Protein Beta-Catenin Recognized By A Selective Monoclonal Antibody" 92.31 28 100.00 100.00 2.56e-05
stop_
save_
######################
# Polymer residues #
######################
save_chem_comp_ACE
_Saveframe_category polymer_residue
_Mol_type non-polymer
_Name_common 'ACETYL GROUP'
_BMRB_code .
_PDB_code ACE
_Standard_residue_derivative .
_Molecular_mass 44.053
_Mol_paramagnetic .
_Details
;
Information obtained from PDB's Chemical Component Dictionary
at http://wwpdb-remediation.rutgers.edu/downloads.html
Downloaded on Tue Aug 30 12:06:44 2011
;
loop_
_Atom_name
_PDB_atom_name
_Atom_type
_Atom_chirality
_Atom_charge
_Atom_oxidation_number
_Atom_unpaired_electrons
C C C . 0 . ?
O O O . 0 . ?
CH3 CH3 C . 0 . ?
H H H . 0 . ?
H1 H1 H . 0 . ?
H2 H2 H . 0 . ?
H3 H3 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
DOUB C O ? ?
SING C CH3 ? ?
SING C H ? ?
SING CH3 H1 ? ?
SING CH3 H2 ? ?
SING CH3 H3 ? ?
stop_
save_
save_chem_comp_SEP
_Saveframe_category polymer_residue
_Mol_type 'L-PEPTIDE LINKING'
_Name_common PHOSPHOSERINE
_BMRB_code .
_PDB_code SEP
_Standard_residue_derivative .
_Molecular_mass 185.072
_Mol_paramagnetic .
_Details
;
Information obtained from PDB's Chemical Component Dictionary
at http://wwpdb-remediation.rutgers.edu/downloads.html
Downloaded on Tue Aug 30 12:10:03 2011
;
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 . ?
OG OG O . 0 . ?
C C C . 0 . ?
O O O . 0 . ?
OXT OXT O . 0 . ?
P P P . 0 . ?
O1P O1P O . 0 . ?
O2P O2P O . 0 . ?
O3P O3P O . 0 . ?
H H H . 0 . ?
H2 H2 H . 0 . ?
HA HA H . 0 . ?
HB2 HB2 H . 0 . ?
HB3 HB3 H . 0 . ?
HXT HXT H . 0 . ?
HOP2 HOP2 H . 0 . ?
HOP3 HOP3 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 H ? ?
SING N H2 ? ?
SING CA CB ? ?
SING CA C ? ?
SING CA HA ? ?
SING CB OG ? ?
SING CB HB2 ? ?
SING CB HB3 ? ?
SING OG P ? ?
DOUB C O ? ?
SING C OXT ? ?
SING OXT HXT ? ?
DOUB P O1P ? ?
SING P O2P ? ?
SING P O3P ? ?
SING O2P HOP2 ? ?
SING O3P HOP3 ? ?
stop_
save_
save_chem_comp_NH2
_Saveframe_category polymer_residue
_Mol_type non-polymer
_Name_common 'AMINO GROUP'
_BMRB_code .
_PDB_code NH2
_Standard_residue_derivative .
_Molecular_mass 16.023
_Mol_paramagnetic .
_Details
;
Information obtained from PDB's Chemical Component Dictionary
at http://wwpdb-remediation.rutgers.edu/downloads.html
Downloaded on Tue Aug 30 12:16:40 2011
;
loop_
_Atom_name
_PDB_atom_name
_Atom_type
_Atom_chirality
_Atom_charge
_Atom_oxidation_number
_Atom_unpaired_electrons
N N N . 0 . ?
HN1 HN1 H . 0 . ?
HN2 HN2 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 HN1 ? ?
SING N HN2 ? ?
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$P-beta-Cat_19-44 Human 9606 Eukaryota Metazoa Homo sapiens
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
$P-beta-Cat_19-44 '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
$P-beta-Cat_19-44 2 mM 'not labeled'
'Phosphate buffer' . mM .
stop_
save_
############################
# Computer software used #
############################
save_X-WIN_NMR
_Saveframe_category software
_Name X-WIN-NMR
_Version 3.5
loop_
_Vendor
_Address
_Electronic_address
'Biospin Bruker'
;
34, rue de l'industrie
BP 10002
67166 Wissembourg Cedex
Tel. +33 (0)3 88 73 68 00
Fax +33 (0)3 88 73 68 79
;
bruker@bruker.fr
stop_
loop_
_Task
processing
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_Avance_500
_Saveframe_category NMR_spectrometer
_Manufacturer 'Biospin Bruker'
_Model Avance
_Field_strength 500
_Details '5mm TXI 1H/13C/15N probe with Z-Gradient field'
save_
#############################
# NMR applied experiments #
#############################
save_NOESY_1
_Saveframe_category NMR_applied_experiment
_Experiment_name NOESY
_Sample_label $sample_1
save_
#######################
# Sample conditions #
#######################
save_conditions_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
pH 7.2 . pH
temperature 278 . K
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_referencing
_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
_Indirect_shift_ratio_citation_label
_Correction_value_citation_label
TSP H 1 'methyl protons' ppm 0 internal direct . . . 1.0 $Publi_1 $Publi_1
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_chem_shift_list_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $conditions_1
_Chem_shift_reference_set_label $chemical_shift_referencing
_Mol_system_component_name 'P-beta-Cat 19-44'
_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 19 1 ACE H1 H 2.035 0.01 .
2 19 1 ACE H2 H 2.035 0.01 .
3 19 1 ACE H3 H 2.035 0.01 .
4 19 2 LYS H H 8.416 0.01 .
5 19 2 LYS HA H 4.249 0.01 .
6 19 2 LYS HB2 H 1.808 0.01 .
7 19 2 LYS HB3 H 1.808 0.01 .
8 19 2 LYS HG2 H 1.458 0.01 .
9 19 2 LYS HG3 H 1.458 0.01 .
10 19 2 LYS HD2 H 1.707 0.01 .
11 19 2 LYS HD3 H 1.707 0.01 .
12 19 2 LYS HE2 H 3.000 0.01 .
13 19 2 LYS HE3 H 3.000 0.01 .
14 20 3 ALA H H 8.522 0.01 .
15 20 3 ALA HA H 4.287 0.01 .
16 20 3 ALA HB H 1.390 0.01 .
17 21 4 ALA H H 8.459 0.01 .
18 21 4 ALA HA H 4.315 0.01 .
19 21 4 ALA HB H 1.386 0.01 .
20 22 5 VAL H H 8.268 0.01 .
21 22 5 VAL HA H 4.122 0.01 .
22 22 5 VAL HB H 2.049 0.01 .
23 22 5 VAL HG1 H 0.931 0.01 .
24 22 5 VAL HG2 H 0.892 0.01 .
25 23 6 SER H H 8.521 0.01 .
26 23 6 SER HA H 4.422 0.01 .
27 23 6 SER HB2 H 3.795 0.01 .
28 23 6 SER HB3 H 3.737 0.01 .
29 24 7 HIS H H 8.582 0.01 .
30 24 7 HIS HA H 4.626 0.01 .
31 24 7 HIS HB2 H 3.088 0.01 .
32 24 7 HIS HB3 H 3.088 0.01 .
33 24 7 HIS HD2 H 7.096 0.01 .
34 24 7 HIS HE1 H 8.155 0.01 .
35 25 8 TRP H H 8.151 0.01 .
36 25 8 TRP HA H 4.567 0.01 .
37 25 8 TRP HB2 H 3.254 0.01 .
38 25 8 TRP HB3 H 3.254 0.01 .
39 25 8 TRP HD1 H 7.242 0.01 .
40 25 8 TRP HE1 H 10.243 0.01 .
41 25 8 TRP HE3 H 7.543 0.01 .
42 25 8 TRP HZ2 H 7.488 0.01 .
43 25 8 TRP HZ3 H 7.151 0.01 .
44 25 8 TRP HH2 H 7.251 0.01 .
45 26 9 GLN H H 8.141 0.01 .
46 26 9 GLN HA H 4.111 0.01 .
47 26 9 GLN HB2 H 1.956 0.01 .
48 26 9 GLN HB3 H 1.787 0.01 .
49 26 9 GLN HG2 H 2.106 0.01 .
50 26 9 GLN HG3 H 2.106 0.01 .
51 26 9 GLN HE21 H 7.512 0.01 .
52 26 9 GLN HE22 H 6.933 0.01 .
53 27 10 GLN H H 8.259 0.01 .
54 27 10 GLN HA H 4.123 0.01 .
55 27 10 GLN HB2 H 2.048 0.01 .
56 27 10 GLN HB3 H 1.986 0.01 .
57 27 10 GLN HG2 H 2.346 0.01 .
58 27 10 GLN HG3 H 2.346 0.01 .
59 27 10 GLN HE21 H 7.659 0.01 .
60 27 10 GLN HE22 H 7.012 0.01 .
61 28 11 GLN H H 8.526 0.01 .
62 28 11 GLN HA H 4.286 0.01 .
63 28 11 GLN HB2 H 2.013 0.01 .
64 28 11 GLN HB3 H 1.963 0.01 .
65 28 11 GLN HG2 H 2.310 0.01 .
66 28 11 GLN HG3 H 2.310 0.01 .
67 28 11 GLN HE21 H 7.603 0.01 .
68 28 11 GLN HE22 H 6.960 0.01 .
69 29 12 SER H H 8.435 0.01 .
70 29 12 SER HA H 4.418 0.01 .
71 29 12 SER HB2 H 3.803 0.01 .
72 29 12 SER HB3 H 3.803 0.01 .
73 30 13 TYR H H 8.300 0.01 .
74 30 13 TYR HA H 4.566 0.01 .
75 30 13 TYR HB2 H 2.959 0.01 .
76 30 13 TYR HB3 H 3.042 0.01 .
77 30 13 TYR HD1 H 7.085 0.01 .
78 30 13 TYR HD2 H 7.085 0.01 .
79 30 13 TYR HE1 H 6.805 0.01 .
80 30 13 TYR HE2 H 6.805 0.01 .
81 31 14 LEU H H 8.207 0.01 .
82 31 14 LEU HA H 4.324 0.01 .
83 31 14 LEU HB2 H 1.547 0.01 .
84 31 14 LEU HB3 H 1.547 0.01 .
85 31 14 LEU HG H 1.454 0.01 .
86 31 14 LEU HD1 H 0.891 0.01 .
87 31 14 LEU HD2 H 0.833 0.01 .
88 32 15 ASP H H 8.219 0.01 .
89 32 15 ASP HA H 4.613 0.01 .
90 32 15 ASP HB2 H 2.749 0.01 .
91 32 15 ASP HB3 H 2.749 0.01 .
92 33 16 SEP H H 9.260 0.01 .
93 33 16 SEP HA H 4.450 0.01 .
94 33 16 SEP HB2 H 4.181 0.01 .
95 33 16 SEP HB3 H 4.119 0.01 .
96 34 17 GLY H H 8.633 0.01 .
97 34 17 GLY HA2 H 3.930 0.01 .
98 34 17 GLY HA3 H 3.930 0.01 .
99 35 18 ILE H H 8.068 0.01 .
100 35 18 ILE HA H 4.044 0.01 .
101 35 18 ILE HB H 1.800 0.01 .
102 35 18 ILE HG12 H 1.438 0.01 .
103 35 18 ILE HG13 H 1.188 0.01 .
104 35 18 ILE HG2 H 0.824 0.01 .
105 35 18 ILE HD1 H 0.824 0.01 .
106 36 19 HIS H H 8.794 0.01 .
107 36 19 HIS HA H 4.813 0.01 .
108 36 19 HIS HB2 H 3.160 0.01 .
109 36 19 HIS HB3 H 3.316 0.01 .
110 36 19 HIS HD2 H 7.228 0.01 .
111 36 19 HIS HE1 H 8.800 0.01 .
112 37 20 SEP H H 9.397 0.01 .
113 37 20 SEP HA H 4.464 0.01 .
114 37 20 SEP HB2 H 4.103 0.01 .
115 37 20 SEP HB3 H 4.103 0.01 .
116 38 21 GLY H H 8.772 0.01 .
117 38 21 GLY HA2 H 4.018 0.01 .
118 38 21 GLY HA3 H 4.018 0.01 .
119 39 22 ALA H H 8.289 0.01 .
120 39 22 ALA HA H 4.417 0.01 .
121 39 22 ALA HB H 1.446 0.01 .
122 40 23 THR H H 8.454 0.01 .
123 40 23 THR HA H 4.451 0.01 .
124 40 23 THR HB H 4.269 0.01 .
125 40 23 THR HG2 H 1.240 0.01 .
126 41 24 THR H H 8.389 0.01 .
127 41 24 THR HA H 4.462 0.01 .
128 41 24 THR HB H 4.262 0.01 .
129 41 24 THR HG2 H 1.221 0.01 .
130 42 25 THR H H 8.357 0.01 .
131 42 25 THR HA H 4.329 0.01 .
132 42 25 THR HB H 4.174 0.01 .
133 42 25 THR HG2 H 1.225 0.01 .
134 43 26 ALA H H 8.568 0.01 .
135 43 26 ALA HA H 4.608 0.01 .
136 43 26 ALA HB H 1.382 0.01 .
137 44 27 PRO HA H 4.385 0.01 .
138 44 27 PRO HB2 H 2.324 0.01 .
139 44 27 PRO HB3 H 1.960 0.01 .
140 44 27 PRO HG2 H 2.065 0.01 .
141 44 27 PRO HG3 H 2.031 0.01 .
142 44 27 PRO HD2 H 3.821 0.01 .
143 44 27 PRO HD3 H 3.680 0.01 .
144 44 28 NH2 HN1 H 7.791 0.01 .
145 44 28 NH2 HN2 H 7.147 0.01 .
stop_
save_