data_30170 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; TIRAP phosphoinositide-binding motif ; _BMRB_accession_number 30170 _BMRB_flat_file_name bmr30170.str _Entry_type original _Submission_date 2016-09-05 _Accession_date 2016-09-05 _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 Capelluto D. G.S. . 2 Ellena J. F. . 3 Armstrong G. . . 4 Zhao X. . . 5 Xiao S. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 19 "13C chemical shifts" 61 "15N chemical shifts" 19 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-03-02 original BMRB . stop_ _Original_release_date 2016-09-20 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Membrane targeting of TIRAP is negatively regulated by phosphorylation in its phosphoinositide-binding motif ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28225045 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhao X. . . 2 Xiong W. . . 3 Xiao S. . . 4 Ellena J. F. . 5 Armstrong G. S. . 6 Finkielstein C. V. . 7 Capelluto D. G.S. . stop_ _Journal_abbreviation 'Sci. Rep.' _Journal_volume 7 _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 43043 _Page_last 43043 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Toll/interleukin-1 receptor domain-containing adapter protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 2550.200 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 21 _Mol_residue_sequence ; KKPLGKMADWFRQTLLKKPK K ; loop_ _Residue_seq_code _Residue_label 1 LYS 2 LYS 3 PRO 4 LEU 5 GLY 6 LYS 7 MET 8 ALA 9 ASP 10 TRP 11 PHE 12 ARG 13 GLN 14 THR 15 LEU 16 LEU 17 LYS 18 LYS 19 PRO 20 LYS 21 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens 'TIRAP, MAL' 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 $entity_1 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type micelle _Details '0.4 mM [U-99% 13C; U-99% 15N] TIRAP PBM, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.4 mM '[U-99% 13C; U-99% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CS-Rosetta _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Shen, Vernon, Baker and Bax' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCO_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_TOCSYHSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TOCSYHSQC' _Sample_label $sample_1 save_ save_3D_NOESYHSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NOESYHSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _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' 60 0.2 mM pH 6.0 0.05 pH pressure 1 0.01 atm temperature 298 0.2 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCO' '3D HN(CA)CO' '3D CBCA(CO)NH' '3D HNCACB' '3D TOCSYHSQC' '3D NOESYHSQC' '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 15 1 LYS H H 8.595 0.01 1 2 15 1 LYS C C 173.955 0.1 1 3 15 1 LYS CA C 54.06 0.1 1 4 15 1 LYS CB C 30.346 0.1 1 5 15 1 LYS N N 123.255 0.1 1 6 16 2 LYS H H 8.504 0.01 1 7 16 2 LYS C C 172.502 0.1 1 8 16 2 LYS CA C 53.165 0.1 1 9 16 2 LYS CB C 29.704 0.1 1 10 16 2 LYS N N 122.805 0.1 1 11 17 3 PRO C C 174.95 0.1 1 12 17 3 PRO CA C 63.04 0.1 1 13 17 3 PRO CB C 28.91 0.1 1 14 18 4 LEU H H 8.655 0.01 1 15 18 4 LEU C C 176.173 0.1 1 16 18 4 LEU CA C 55.423 0.1 1 17 18 4 LEU CB C 38.786 0.1 1 18 18 4 LEU N N 118.413 0.1 1 19 19 5 GLY H H 8.053 0.01 1 20 19 5 GLY C C 173.391 0.1 1 21 19 5 GLY CA C 44.368 0.1 1 22 19 5 GLY N N 107.116 0.1 1 23 20 6 LYS H H 8.131 0.01 1 24 20 6 LYS C C 176.958 0.1 1 25 20 6 LYS CA C 56.156 0.1 1 26 20 6 LYS CB C 29.276 0.1 1 27 20 6 LYS N N 121.372 0.1 1 28 21 7 MET H H 8.287 0.01 1 29 21 7 MET C C 175.07 0.1 1 30 21 7 MET CA C 56.570 0.1 1 31 21 7 MET CB C 29.667 0.1 1 32 21 7 MET N N 119.617 0.1 1 33 22 8 ALA H H 8.504 0.01 1 34 22 8 ALA C C 176.844 0.1 1 35 22 8 ALA CA C 53.946 0.1 1 36 22 8 ALA CB C 15.508 0.1 1 37 22 8 ALA N N 121.733 0.1 1 38 23 9 ASP H H 8.18 0.01 1 39 23 9 ASP C C 175.607 0.1 1 40 23 9 ASP CA C 55.216 0.1 1 41 23 9 ASP CB C 38.05 0.1 1 42 23 9 ASP N N 117.599 0.1 1 43 24 10 TRP H H 8.177 0.01 1 44 24 10 TRP C C 176.811 0.1 1 45 24 10 TRP CA C 59.427 0.1 1 46 24 10 TRP CB C 25.785 0.1 1 47 24 10 TRP N N 121.368 0.1 1 48 25 11 PHE H H 8.750 0.01 1 49 25 11 PHE C C 174.962 0.1 1 50 25 11 PHE CA C 59.439 0.1 1 51 25 11 PHE CB C 37.070 0.1 1 52 25 11 PHE N N 120.688 0.1 1 53 26 12 ARG H H 8.498 0.01 1 54 26 12 ARG C C 175.267 0.1 1 55 26 12 ARG CA C 57.584 0.1 1 56 26 12 ARG CB C 27.580 0.1 1 57 26 12 ARG N N 118.380 0.1 1 58 27 13 GLN H H 8.137 0.01 1 59 27 13 GLN C C 174.94 0.1 1 60 27 13 GLN CA C 55.832 0.1 1 61 27 13 GLN CB C 26.042 0.1 1 62 27 13 GLN N N 115.390 0.1 1 63 28 14 THR H H 7.749 0.01 1 64 28 14 THR C C 172.325 0.1 1 65 28 14 THR CA C 63.052 0.1 1 66 28 14 THR CB C 66.47 0.1 1 67 28 14 THR N N 113.947 0.1 1 68 29 15 LEU H H 7.65 0.01 1 69 29 15 LEU C C 174.279 0.1 1 70 29 15 LEU CA C 53.739 0.1 1 71 29 15 LEU CB C 39.872 0.1 1 72 29 15 LEU N N 119.035 0.1 1 73 30 16 LEU H H 7.274 0.01 1 74 30 16 LEU C C 174.036 0.1 1 75 30 16 LEU CA C 52.182 0.1 1 76 30 16 LEU CB C 39.213 0.1 1 77 30 16 LEU N N 116.165 0.1 1 78 31 17 LYS H H 7.51 0.01 1 79 31 17 LYS C C 173.424 0.1 1 80 31 17 LYS CA C 53.605 0.1 1 81 31 17 LYS CB C 29.423 0.1 1 82 31 17 LYS N N 118.931 0.1 1 83 32 18 LYS H H 8.205 0.01 1 84 32 18 LYS C C 171.917 0.1 1 85 32 18 LYS CA C 52.31 0.1 1 86 32 18 LYS CB C 29.508 0.1 1 87 32 18 LYS N N 123.332 0.1 1 88 33 19 PRO C C 173.913 0.1 1 89 33 19 PRO CA C 60.629 0.1 1 90 33 19 PRO CB C 29.338 0.1 1 91 34 20 LYS H H 8.398 0.01 1 92 34 20 LYS C C 172.936 0.1 1 93 34 20 LYS CA C 53.897 0.1 1 94 34 20 LYS CB C 30.155 0.1 1 95 34 20 LYS N N 122.305 0.1 1 96 35 21 LYS H H 7.916 0.01 1 97 35 21 LYS CA C 55.362 0.1 1 98 35 21 LYS CB C 30.656 0.1 1 99 35 21 LYS N N 128.078 0.1 1 stop_ save_