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_