data_27320 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Hierarchical regulation of FOXO1 by AMPK and AKT through interactions with 14-3-3 proteins ; _BMRB_accession_number 27320 _BMRB_flat_file_name bmr27320.str _Entry_type original _Submission_date 2017-11-30 _Accession_date 2017-11-30 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'chemical shift for backbone N-terminal domain of FOXO1 phosphorylated on S22' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Saline Maria . . 2 Badertscher Lukas . . 3 Gunnarsson Anders . . 4 Snow Melanie . . 5 Jacso Tomas . . 6 Norris Tyrrell . . 7 Snijder Arjan . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 39 "13C chemical shifts" 78 "15N chemical shifts" 41 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-11-11 update BMRB 'update entry citation' 2019-07-15 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 27336 'N-terminal domain of FOXO1' 27337 'N-terminal FOXO1 pThr24' stop_ _Original_release_date 2017-12-01 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; AMPK and AKT protein kinases hierarchically phosphorylate the N-terminus of the FOXO1 transcription factor, modulating interactions with 14-3-3 proteins ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31308176 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Saline Maria . . 2 Badertscher Lukas . . 3 Wolter Madita . . 4 Lau Roxanne . . 5 Gunnarsson Anders . . 6 Jacso Tomas . . 7 Norris Tyrrell . . 8 Ottmann Christian . . 9 Snijder Arjan . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 294 _Journal_issue 35 _Journal_ISSN 1083-351X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 13106 _Page_last 13116 _Year 2019 _Details . loop_ _Keyword FOXO1 phosphorylation regulation transcriptionfactor stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'N-terminal domain of FOXO1 phosphorylated on S22' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'N-terminal domain of FOXO1 phosphorylated on S22' $FOXO1_(1-46)_protein_HN-tagged stop_ _System_molecular_weight 7622.1 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_FOXO1_(1-46)_protein_HN-tagged _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'N-terminal domain of FOXO1 phosphorylated on S22' _Molecular_mass 7622.1 _Mol_thiol_state 'free disulfide and other bound' loop_ _Biological_function 'transcription factor' stop_ _Details 'Ser 22, number 43 in the polypeptide, is phosphorylated.' ############################## # Polymer residue sequence # ############################## _Residue_count 67 _Mol_residue_sequence ; MAHNHNHNHNHNHNENLYFQ GMAEAPQVVEIDPDFEPLPR PRXCTWPLPRPEFSQSNSAT SSPAPSG ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 HIS 4 ASN 5 HIS 6 ASN 7 HIS 8 ASN 9 HIS 10 ASN 11 HIS 12 ASN 13 HIS 14 ASN 15 GLU 16 ASN 17 LEU 18 TYR 19 PHE 20 GLN 21 GLY 22 MET 23 ALA 24 GLU 25 ALA 26 PRO 27 GLN 28 VAL 29 VAL 30 GLU 31 ILE 32 ASP 33 PRO 34 ASP 35 PHE 36 GLU 37 PRO 38 LEU 39 PRO 40 ARG 41 PRO 42 ARG 43 SEP 44 CYS 45 THR 46 TRP 47 PRO 48 LEU 49 PRO 50 ARG 51 PRO 52 GLU 53 PHE 54 SER 55 GLN 56 SER 57 ASN 58 SER 59 ALA 60 THR 61 SER 62 SER 63 PRO 64 ALA 65 PRO 66 SER 67 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 BMRB 27336 'N-terminal domain of FOXO1' . . . . . BMRB 27337 'N-terminal FOXO1 pThr24' . . . . . stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_SEP _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common PHOSPHOSERINE _BMRB_code SEP _PDB_code SEP _Standard_residue_derivative . _Molecular_mass 185.072 _Mol_paramagnetic . _Details . 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_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Variant _Gene_mnemonic $FOXO1_(1-46)_protein_HN-tagged Human 9606 Eukaryota Metazoa Homo sapiens - - FOXO1 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 $FOXO1_(1-46)_protein_HN-tagged 'recombinant technology' . Escherichia coli 'BL21 DE3' pET24 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 $FOXO1_(1-46)_protein_HN-tagged 200 uM '[U-98% 13C; U-98% 15N]' 'potassium phosphate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' TCEP 1 mM 'natural abundance' MgCl 10 mM 'natural abundance' ATP 5 mM 'natural abundance' DTT 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CCPNMR _Saveframe_category software _Name CCPNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details 'w coldprobe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _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' 100 . mM pH 6.7 . pH pressure 1 . atm temperature 293 . 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 na C 13 'methyl carbon' ppm 0 external indirect . . . 1.0 na H 1 protons ppm 0 external indirect . . . 1.0 na N 15 nitrogen ppm 0 external indirect . . . 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 $CCPNMR stop_ loop_ _Experiment_label '3D HNCA' 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 'N-terminal domain of FOXO1 phosphorylated on S22' _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 14 14 ASN H H 8.293 0.006 1 2 14 14 ASN CA C 53.653 0.000 1 3 14 14 ASN CB C 38.599 0.000 1 4 14 14 ASN N N 118.690 0.061 1 5 16 16 ASN H H 8.244 0.137 1 6 16 16 ASN CA C 53.186 0.000 1 7 16 16 ASN CB C 38.627 0.000 1 8 16 16 ASN N N 119.540 0.245 1 9 17 17 LEU H H 7.893 0.007 1 10 17 17 LEU CA C 55.654 0.000 1 11 17 17 LEU CB C 38.600 0.000 1 12 17 17 LEU N N 121.727 0.072 1 13 18 18 TYR H H 7.887 0.000 1 14 18 18 TYR CA C 38.582 0.000 1 15 18 18 TYR N N 119.686 0.003 1 16 19 19 PHE H H 7.837 0.000 1 17 19 19 PHE CA C 57.856 0.000 1 18 19 19 PHE N N 121.333 0.004 1 19 20 20 GLN H H 8.148 0.000 1 20 20 20 GLN CA C 56.143 0.000 1 21 20 20 GLN CB C 29.183 0.000 1 22 20 20 GLN N N 121.928 0.013 1 23 21 21 GLY H H 7.887 0.001 1 24 21 21 GLY CA C 45.296 0.000 1 25 21 21 GLY N N 109.442 0.003 1 26 22 22 MET H H 7.967 0.001 1 27 22 22 MET CA C 55.597 0.000 1 28 22 22 MET CB C 33.047 0.000 1 29 22 22 MET N N 119.669 0.014 1 30 23 23 ALA H H 8.214 0.000 1 31 23 23 ALA CA C 52.698 0.000 1 32 23 23 ALA CB C 19.272 0.000 1 33 23 23 ALA N N 125.051 0.003 1 34 24 24 GLU H H 8.165 0.000 1 35 24 24 GLU CA C 55.986 0.000 1 36 24 24 GLU CB C 30.445 0.000 1 37 24 24 GLU N N 119.707 0.003 1 38 25 25 ALA H H 8.165 0.000 1 39 25 25 ALA CA C 50.295 0.000 1 40 25 25 ALA CB C 18.162 0.000 1 41 25 25 ALA N N 126.360 0.007 1 42 27 27 GLN CA C 57.106 0.000 1 43 27 27 GLN CB C 29.906 0.000 1 44 27 27 GLN N N 121.243 0.000 1 45 28 28 VAL H H 8.156 0.000 1 46 28 28 VAL CA C 62.441 0.000 1 47 28 28 VAL CB C 32.667 0.000 1 48 28 28 VAL N N 122.541 0.009 1 49 29 29 VAL H H 8.148 0.000 1 50 29 29 VAL CA C 62.237 0.000 1 51 29 29 VAL CB C 32.760 0.000 1 52 29 29 VAL N N 124.794 0.003 1 53 30 30 GLU H H 8.369 0.000 1 54 30 30 GLU CA C 56.144 0.000 1 55 30 30 GLU CB C 30.414 0.000 1 56 30 30 GLU N N 125.517 0.010 1 57 31 31 ILE H H 8.153 0.131 1 58 31 31 ILE CA C 60.634 0.000 1 59 31 31 ILE CB C 39.062 0.000 1 60 31 31 ILE N N 122.373 0.262 1 61 32 32 ASP H H 8.214 0.000 1 62 32 32 ASP N N 124.981 0.000 1 63 34 34 ASP H H 8.258 0.001 1 64 34 34 ASP CA C 54.351 0.000 1 65 34 34 ASP CB C 40.828 0.000 1 66 34 34 ASP N N 118.794 0.000 1 67 35 35 PHE H H 7.730 0.001 1 68 35 35 PHE CA C 58.046 0.000 1 69 35 35 PHE CB C 39.899 0.000 1 70 35 35 PHE N N 120.261 0.024 1 71 36 36 GLU H H 7.927 0.000 1 72 36 36 GLU CA C 53.644 0.000 1 73 36 36 GLU CB C 30.364 0.000 1 74 36 36 GLU N N 125.209 0.006 1 75 38 38 LEU H H 8.375 0.000 1 76 38 38 LEU CA C 51.983 0.000 1 77 38 38 LEU CB C 41.234 0.000 1 78 38 38 LEU N N 126.618 0.002 1 79 40 40 ARG H H 8.258 0.001 1 80 40 40 ARG CA C 53.959 0.000 1 81 40 40 ARG CB C 30.070 0.000 1 82 40 40 ARG N N 122.325 0.014 1 83 42 42 ARG H H 8.361 0.000 1 84 42 42 ARG CA C 56.111 0.000 1 85 42 42 ARG CB C 30.814 0.000 1 86 42 42 ARG N N 121.518 0.641 1 87 43 43 SEP H H 9.008 0.001 1 88 43 43 SEP CA C 58.123 0.000 1 89 43 43 SEP CB C 65.561 0.000 1 90 43 43 SEP N N 118.797 0.000 1 91 44 44 CYS H H 8.255 0.000 1 92 44 44 CYS CA C 58.346 0.000 1 93 44 44 CYS CB C 27.928 0.000 1 94 44 44 CYS N N 120.416 0.000 1 95 45 45 THR H H 7.936 0.000 1 96 45 45 THR CA C 61.679 0.000 1 97 45 45 THR CB C 69.634 0.000 1 98 45 45 THR N N 117.971 0.074 1 99 46 46 TRP H H 8.031 0.142 1 100 46 46 TRP CA C 54.718 0.000 1 101 46 46 TRP CB C 29.154 0.000 1 102 46 46 TRP N N 123.823 0.151 1 103 48 48 LEU H H 8.015 0.207 1 104 48 48 LEU CA C 52.935 0.074 1 105 48 48 LEU CB C 41.711 0.169 1 106 48 48 LEU N N 123.424 0.253 1 107 50 50 ARG H H 7.945 0.000 1 108 50 50 ARG N N 123.050 0.000 1 109 52 52 GLU H H 8.574 0.000 1 110 52 52 GLU CA C 56.991 0.000 1 111 52 52 GLU CB C 29.810 0.000 1 112 52 52 GLU N N 120.663 0.008 1 113 53 53 PHE H H 8.072 0.000 1 114 53 53 PHE CA C 57.317 0.000 1 115 53 53 PHE CB C 39.436 0.000 1 116 53 53 PHE N N 120.601 0.002 1 117 54 54 SER CA C 58.247 0.000 1 118 54 54 SER CB C 63.851 0.000 1 119 55 55 GLN H H 8.311 0.001 1 120 55 55 GLN CA C 55.847 0.000 1 121 55 55 GLN CB C 29.368 0.000 1 122 55 55 GLN N N 122.337 0.009 1 123 56 56 SER H H 8.240 0.001 1 124 56 56 SER CA C 58.457 0.000 1 125 56 56 SER CB C 63.698 0.000 1 126 56 56 SER N N 116.578 0.009 1 127 57 57 ASN CA C 53.161 0.000 1 128 57 57 ASN CB C 38.850 0.000 1 129 58 58 SER H H 8.177 0.000 1 130 58 58 SER CA C 58.472 0.000 1 131 58 58 SER CB C 63.748 0.000 1 132 58 58 SER N N 116.159 0.006 1 133 59 59 ALA H H 8.265 0.000 1 134 59 59 ALA CA C 52.886 0.000 1 135 59 59 ALA CB C 19.189 0.000 1 136 59 59 ALA N N 125.791 0.007 1 137 60 60 THR H H 7.981 0.000 1 138 60 60 THR CA C 61.609 0.000 1 139 60 60 THR CB C 69.628 0.000 1 140 60 60 THR N N 112.384 0.006 1 141 61 61 SER H H 8.124 0.000 1 142 61 61 SER CA C 58.321 0.000 1 143 61 61 SER CB C 63.903 0.000 1 144 61 61 SER N N 117.991 0.003 1 145 62 62 SER H H 8.238 0.001 1 146 62 62 SER CA C 56.501 0.000 1 147 62 62 SER CB C 63.366 0.000 1 148 62 62 SER N N 118.940 0.006 1 149 64 64 ALA H H 8.313 0.000 1 150 64 64 ALA CA C 50.299 0.000 1 151 64 64 ALA CB C 18.031 0.000 1 152 64 64 ALA N N 126.002 0.004 1 153 66 66 SER CA C 58.389 0.000 1 154 66 66 SER CB C 64.194 0.000 1 155 66 66 SER N N 116.220 0.010 1 156 67 67 GLY H H 7.908 0.000 1 157 67 67 GLY CA C 46.074 0.000 1 158 67 67 GLY N N 116.922 0.000 1 stop_ save_