data_25873 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Free RSK1 683-735 peptide ; _BMRB_accession_number 25873 _BMRB_flat_file_name bmr25873.str _Entry_type original _Submission_date 2015-10-30 _Accession_date 2015-10-30 _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 Gogl Gergo . . 2 Nyitray Laszlo . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 44 "15N chemical shifts" 44 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-01-06 original BMRB . stop_ _Original_release_date 2016-01-06 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural Basis of Ribosomal S6 Kinase 1 (RSK1) Inhibition by S100B Protein: MODULATION OF THE EXTRACELLULAR SIGNAL-REGULATED KINASE (ERK) SIGNALING CASCADE IN A CALCIUM-DEPENDENT WAY ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26527685 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gogl Gergo . . 2 Alexa Anita . . 3 Kiss Bence . . 4 Katona Gergely . . 5 Kovacs Mihaly . . 6 Bodor Andrea . . 7 Remenyi Attila . . 8 Nyitray Laszlo . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 291 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 11 _Page_last 27 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'RSK1 peptide' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'RSK1 peptide' $RSK1 stop_ _System_molecular_weight . _System_physical_state 'intrinsically disordered' _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_RSK1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common RSK1 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 55 _Mol_residue_sequence ; GSQSQLSHQDLQLVKGAMAA TYSALNSSKPTPQLKPIESS ILAQRRVRKLPSTTL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 681 GLY 2 682 SER 3 683 GLN 4 684 SER 5 685 GLN 6 686 LEU 7 687 SER 8 688 HIS 9 689 GLN 10 690 ASP 11 691 LEU 12 692 GLN 13 693 LEU 14 694 VAL 15 695 LYS 16 696 GLY 17 697 ALA 18 698 MET 19 699 ALA 20 700 ALA 21 701 THR 22 702 TYR 23 703 SER 24 704 ALA 25 705 LEU 26 706 ASN 27 707 SER 28 708 SER 29 709 LYS 30 710 PRO 31 711 THR 32 712 PRO 33 713 GLN 34 714 LEU 35 715 LYS 36 716 PRO 37 717 ILE 38 718 GLU 39 719 SER 40 720 SER 41 721 ILE 42 722 LEU 43 723 ALA 44 724 GLN 45 725 ARG 46 726 ARG 47 727 VAL 48 728 ARG 49 729 LYS 50 730 LEU 51 731 PRO 52 732 SER 53 733 THR 54 734 THR 55 735 LEU 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 $RSK1 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 $RSK1 'recombinant technology' . Escherichia coli . pET 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 $RSK1 0.9 mM '[U-99% 15N]' NaCl 20 mM 'natural abundance' 'MES buffer' 20 mM 'natural abundance' CaCl2 5 mM 'natural abundance' TCEP 2 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . 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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 20 . mM pH 6 . pH pressure 1 . atm temperature 303 . 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 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_ _Experiment_label '2D 1H-15N HSQC' 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 'RSK1 peptide' _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 1 681 1 GLY H H 8.148 0.02 1 2 681 1 GLY N N 115.578 0.3 1 3 682 2 SER H H 8.344 0.02 1 4 682 2 SER N N 115.626 0.3 1 5 685 5 GLN H H 8.422 0.02 1 6 685 5 GLN N N 120.856 0.3 1 7 686 6 LEU H H 8.181 0.02 1 8 686 6 LEU N N 122.762 0.3 1 9 687 7 SER H H 8.307 0.02 1 10 687 7 SER N N 116.385 0.3 1 11 689 9 GLN H H 8.405 0.02 1 12 689 9 GLN N N 122.289 0.3 1 13 690 10 ASP H H 8.400 0.02 1 14 690 10 ASP N N 121.876 0.3 1 15 691 11 LEU H H 8.183 0.02 1 16 691 11 LEU N N 122.941 0.3 1 17 692 12 GLN H H 8.291 0.02 1 18 692 12 GLN N N 119.889 0.3 1 19 693 13 LEU H H 8.016 0.02 1 20 693 13 LEU N N 122.237 0.3 1 21 694 14 VAL H H 7.943 0.02 1 22 694 14 VAL N N 120.717 0.3 1 23 695 15 LYS H H 8.326 0.02 1 24 695 15 LYS N N 124.807 0.3 1 25 696 16 GLY H H 8.345 0.02 1 26 696 16 GLY N N 109.980 0.3 1 27 697 17 ALA H H 8.218 0.02 1 28 697 17 ALA N N 126.152 0.3 1 29 698 18 MET H H 8.284 0.02 1 30 698 18 MET N N 119.063 0.3 1 31 699 19 ALA H H 8.181 0.02 1 32 699 19 ALA N N 124.907 0.3 1 33 700 20 ALA H H 8.192 0.02 1 34 700 20 ALA N N 126.994 0.3 1 35 701 21 THR H H 7.926 0.02 1 36 701 21 THR N N 112.654 0.3 1 37 702 22 TYR H H 8.099 0.02 1 38 702 22 TYR N N 122.317 0.3 1 39 703 23 SER H H 8.098 0.02 1 40 703 23 SER N N 117.624 0.3 1 41 704 24 ALA H H 8.035 0.02 1 42 704 24 ALA N N 120.234 0.3 1 43 705 25 LEU H H 7.732 0.02 1 44 705 25 LEU N N 126.980 0.3 1 45 706 26 ASN H H 8.247 0.02 1 46 706 26 ASN N N 118.827 0.3 1 47 707 27 SER H H 8.146 0.02 1 48 707 27 SER N N 115.867 0.3 1 49 708 28 SER H H 8.388 0.02 1 50 708 28 SER N N 118.379 0.3 1 51 709 29 LYS H H 8.177 0.02 1 52 709 29 LYS N N 124.015 0.3 1 53 711 31 THR H H 8.310 0.02 1 54 711 31 THR N N 117.425 0.3 1 55 713 33 GLN H H 8.339 0.02 1 56 713 33 GLN N N 121.142 0.3 1 57 714 34 LEU H H 8.250 0.02 1 58 714 34 LEU N N 124.307 0.3 1 59 715 35 LYS H H 8.288 0.02 1 60 715 35 LYS N N 123.688 0.3 1 61 717 37 ILE H H 7.956 0.02 1 62 717 37 ILE N N 122.347 0.3 1 63 718 38 GLU H H 8.476 0.02 1 64 718 38 GLU N N 125.271 0.3 1 65 720 40 SER H H 8.354 0.02 1 66 720 40 SER N N 117.038 0.3 1 67 721 41 ILE H H 8.233 0.02 1 68 721 41 ILE N N 121.231 0.3 1 69 723 43 ALA H H 8.113 0.02 1 70 723 43 ALA N N 123.721 0.3 1 71 724 44 GLN H H 8.018 0.02 1 72 724 44 GLN N N 117.936 0.3 1 73 726 46 ARG H H 8.133 0.02 1 74 726 46 ARG N N 121.537 0.3 1 75 727 47 VAL H H 8.037 0.02 1 76 727 47 VAL N N 121.104 0.3 1 77 728 48 ARG H H 8.082 0.02 1 78 728 48 ARG N N 120.756 0.3 1 79 729 49 LYS H H 8.309 0.02 1 80 729 49 LYS N N 125.107 0.3 1 81 730 50 LEU H H 8.325 0.02 1 82 730 50 LEU N N 125.685 0.3 1 83 733 53 THR H H 8.022 0.02 1 84 733 53 THR N N 122.936 0.3 1 85 734 54 THR H H 8.155 0.02 1 86 734 54 THR N N 117.060 0.3 1 87 735 55 LEU H H 7.920 0.02 1 88 735 55 LEU N N 130.640 0.3 1 stop_ save_