data_19467 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 10 C-terminal PKCalpha residues ; _BMRB_accession_number 19467 _BMRB_flat_file_name bmr19467.str _Entry_type original _Submission_date 2013-08-29 _Accession_date 2013-08-29 _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 Erlendsson Simon . . 2 Teilum Kaare . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 56 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-12-06 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 19466 'PICK1 PDZ ASIC1a C-term' stop_ _Original_release_date 2013-08-29 save_ ############################# # Citation for this entry # ############################# save_PKCalpha _Saveframe_category entry_citation _Citation_full . _Citation_title ; Protein interacting with C-kinase 1 (PICK1) binding promiscuity relies on unconventional PSD-95/discs-large/ZO-1 homology (PDZ) binding modes for nonclass II PDZ ligand ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25023278 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Erlendsson Simon . . 2 Rathje Mette . . 3 Heidarsson Petur O. . 4 Poulsen Flemming M. . 5 Madsen Kenneth L. . 6 Teilum Kaare . . 7 Gether Ulrik . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 289 _Journal_issue 36 _Journal_ISSN 1083-351X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 25327 _Page_last 25340 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'PKCalpha C-term' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PKCalpha C-term' $PKCalpha_C-term 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_PKCalpha_C-term _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PKCalpha_C-term _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 12 _Mol_residue_sequence ; PQFVHPILQSAV ; loop_ _Residue_seq_code _Residue_label 1 PRO 2 GLN 3 PHE 4 VAL 5 HIS 6 PRO 7 ILE 8 LEU 9 GLN 10 SER 11 ALA 12 VAL 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 $PKCalpha_C-term 'Norway rat' 10116 Eukaryota Metazoa Rattus norvegicus 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 $PKCalpha_C-term '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 $PKCalpha_C-term 4 mM 'natural abundance' PICK1 50 uM 'natural abundance' D2O 10 % 'natural abundance' DTT 0.25 mM 'natural abundance' TRIS 50 mM 'natural abundance' 'Triton X 100' 0.01 % 'natural abundance' 'sodium cloride' 125 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CCPN_analysis _Saveframe_category software _Name CCPN_analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _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 pH 7.4 . pH pressure ambient . atm temperature 273 . 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 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 DSS P 31 'methyl protons' ppm 0.00 na indirect . . . 0.404808636 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_PKCalpha_C-term_CSList _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-13C HSQC aliphatic' 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 'PKCalpha C-term' _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 PHE H H 8.551 0.004 1 2 3 3 PHE HA H 4.522 0.006 1 3 3 3 PHE HB2 H 2.930 0.012 2 4 3 3 PHE HB3 H 2.963 0.005 2 5 4 4 VAL H H 8.025 0.004 1 6 4 4 VAL HA H 3.961 0.006 1 7 4 4 VAL HB H 1.812 0.009 1 8 4 4 VAL HG1 H 0.789 0.008 2 9 4 4 VAL HG2 H 0.803 0.008 2 10 5 5 HIS H H 8.378 0.001 1 11 5 5 HIS HA H 4.620 0.011 1 12 5 5 HIS HB2 H 3.057 0.008 2 13 5 5 HIS HB3 H 2.922 0.021 2 14 5 5 HIS HD1 H 7.125 0.047 1 15 5 5 HIS HD2 H 7.065 0.008 1 16 5 5 HIS HE1 H 7.725 0.008 1 17 6 6 PRO HA H 4.383 0.001 1 18 6 6 PRO HB3 H 2.258 0.009 1 19 6 6 PRO HG2 H 1.992 0.010 2 20 6 6 PRO HG3 H 1.838 0.008 2 21 6 6 PRO HD2 H 3.558 0.004 2 22 6 6 PRO HD3 H 3.812 0.004 2 23 7 7 ILE H H 8.508 0.007 1 24 7 7 ILE HA H 4.094 0.006 1 25 7 7 ILE HB H 1.803 0.005 1 26 7 7 ILE HG12 H 1.494 0.010 2 27 7 7 ILE HG13 H 1.166 0.023 2 28 7 7 ILE HG2 H 0.850 0.012 1 29 7 7 ILE HD1 H 0.660 0.016 1 30 8 8 LEU H H 8.481 0.006 1 31 8 8 LEU HA H 4.353 0.031 1 32 8 8 LEU HB2 H 1.560 0.015 2 33 8 8 LEU HB3 H 1.596 0.010 2 34 8 8 LEU HG H 1.301 0.021 1 35 8 8 LEU HD1 H 0.887 0.010 2 36 8 8 LEU HD2 H 0.849 0.012 2 37 9 9 GLN H H 8.511 0.001 1 38 9 9 GLN HA H 4.290 0.021 1 39 9 9 GLN HB2 H 2.077 0.004 2 40 9 9 GLN HB3 H 1.941 0.015 2 41 9 9 GLN HG2 H 2.333 0.004 2 42 9 9 GLN HG3 H 2.353 0.012 2 43 9 9 GLN HE21 H 6.950 0.016 1 44 9 9 GLN HE22 H 7.632 0.004 1 45 10 10 SER H H 8.403 0.006 1 46 10 10 SER HA H 4.380 0.006 1 47 10 10 SER HB2 H 3.821 0.005 2 48 10 10 SER HB3 H 3.827 0.009 2 49 11 11 ALA H H 8.489 0.006 1 50 11 11 ALA HA H 4.368 0.003 1 51 11 11 ALA HB H 1.382 0.004 1 52 12 12 VAL H H 7.778 0.008 1 53 12 12 VAL HA H 3.999 0.007 1 54 12 12 VAL HB H 2.057 0.011 1 55 12 12 VAL HG1 H 0.870 0.009 2 56 12 12 VAL HG2 H 0.856 0.011 2 stop_ save_