data_27974 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; MILV methyl chemical shift assignments of the R52A mutant of mouse Interleukin-2 ; _BMRB_accession_number 27974 _BMRB_flat_file_name bmr27974.str _Entry_type original _Submission_date 2019-07-16 _Accession_date 2019-07-16 _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 'De Paula' Viviane . . 2 Sgourakis Nikolaos . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 60 "13C chemical shifts" 60 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-04-03 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 27969 'mIL-2 monomeric' 27970 'mIL-2/JES6-1 complex' 27971 mIL-2/IL-2Ralpha stop_ _Original_release_date 2019-07-16 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Interleukin-2 druggability is modulated by global conformational transitions controlled by a helical capping switch ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32184322 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'De Paula' Viviane S. . 2 Jude Kevin M. . 3 Nerli Santrupti . . 4 Glassman Caleb R. . 5 Garcia 'K Christopher' C. . 6 Sgourakis Nikolaos G. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Journal_volume 117 _Journal_issue 13 _Journal_ISSN 1091-6490 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 7183 _Page_last 7192 _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'R52A mIl-2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'R52A mIL-2' $R52A_mIL-2 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_R52A_mIL-2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common R52A_mIL-2 _Molecular_mass . _Mol_thiol_state 'free and disulfide bound' loop_ _Biological_function 'cytokine responsible for T-cell proliferation crucial to regulation of the immune response' stop_ _Details 'Disulfide bond: C72-C120' ############################## # Polymer residue sequence # ############################## _Residue_count 160 _Mol_residue_sequence ; APTSSSTSSSTAEAQQQQQQ QQQQQQHLEQLLMDLQELLS RMENYRNLKLPAMLTFKFYL PKQATELKDLQCLEDELGPL RHVLDLTQSKSFQLEDAENF ISNIRVTVVKLKGSDNTFEC QFDDESATVVDFLRRWIAFC QSIISTSPQAAAHHHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 PRO 3 THR 4 SER 5 SER 6 SER 7 THR 8 SER 9 SER 10 SER 11 THR 12 ALA 13 GLU 14 ALA 15 GLN 16 GLN 17 GLN 18 GLN 19 GLN 20 GLN 21 GLN 22 GLN 23 GLN 24 GLN 25 GLN 26 GLN 27 HIS 28 LEU 29 GLU 30 GLN 31 LEU 32 LEU 33 MET 34 ASP 35 LEU 36 GLN 37 GLU 38 LEU 39 LEU 40 SER 41 ARG 42 MET 43 GLU 44 ASN 45 TYR 46 ARG 47 ASN 48 LEU 49 LYS 50 LEU 51 PRO 52 ALA 53 MET 54 LEU 55 THR 56 PHE 57 LYS 58 PHE 59 TYR 60 LEU 61 PRO 62 LYS 63 GLN 64 ALA 65 THR 66 GLU 67 LEU 68 LYS 69 ASP 70 LEU 71 GLN 72 CYS 73 LEU 74 GLU 75 ASP 76 GLU 77 LEU 78 GLY 79 PRO 80 LEU 81 ARG 82 HIS 83 VAL 84 LEU 85 ASP 86 LEU 87 THR 88 GLN 89 SER 90 LYS 91 SER 92 PHE 93 GLN 94 LEU 95 GLU 96 ASP 97 ALA 98 GLU 99 ASN 100 PHE 101 ILE 102 SER 103 ASN 104 ILE 105 ARG 106 VAL 107 THR 108 VAL 109 VAL 110 LYS 111 LEU 112 LYS 113 GLY 114 SER 115 ASP 116 ASN 117 THR 118 PHE 119 GLU 120 CYS 121 GLN 122 PHE 123 ASP 124 ASP 125 GLU 126 SER 127 ALA 128 THR 129 VAL 130 VAL 131 ASP 132 PHE 133 LEU 134 ARG 135 ARG 136 TRP 137 ILE 138 ALA 139 PHE 140 CYS 141 GLN 142 SER 143 ILE 144 ILE 145 SER 146 THR 147 SER 148 PRO 149 GLN 150 ALA 151 ALA 152 ALA 153 HIS 154 HIS 155 HIS 156 HIS 157 HIS 158 HIS 159 HIS 160 HIS 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 $R52A_mIL-2 Mouse 10090 Eukaryota Metazoa Mus musculus 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 $R52A_mIL-2 'recombinant technology' . Escherichia coli . pMAL 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 $R52A_mIL-2 0.4 mM '[U-13C; U-15N; U-2H; MILV-methyl]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $R52A_mIL-2 0.4 mM '[U-13C; U-15N; U-2H; ILV-methyl]' stop_ save_ ############################ # Computer software used # ############################ save_CCPN _Saveframe_category software _Name CCPN _Version . loop_ _Vendor _Address _Electronic_address CCPN . . 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'chemical shift assignment' processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_TROSY-HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY-HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HMQC_methyl_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMQC methyl' _Sample_label $sample_1 save_ save_2D_1H-13C_HMQC_methyl_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMQC methyl' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aliphatic_(CCH)_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic (CCH)' _Sample_label $sample_2 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' 150 . mM pH 7.0 . pH pressure 1 . atm temperature 298 . 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 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 $CCPN stop_ loop_ _Experiment_label '2D 1H-15N TROSY-HSQC' '2D 1H-13C HMQC methyl' '3D 1H-13C NOESY aliphatic (CCH)' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'R52A mIL-2' _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 28 28 LEU HD1 H 0.941 0.020 1 2 28 28 LEU HD2 H 0.950 0.020 1 3 28 28 LEU CD1 C 25.580 0.300 1 4 28 28 LEU CD2 C 24.664 0.300 1 5 31 31 LEU HD1 H 0.771 0.020 1 6 31 31 LEU HD2 H 0.962 0.020 1 7 31 31 LEU CD1 C 26.536 0.300 1 8 31 31 LEU CD2 C 23.064 0.300 1 9 32 32 LEU HD1 H 1.036 0.020 1 10 32 32 LEU HD2 H 0.944 0.020 1 11 32 32 LEU CD1 C 25.532 0.300 1 12 32 32 LEU CD2 C 26.498 0.300 1 13 33 33 MET HE H 2.124 0.020 1 14 33 33 MET CE C 16.998 0.300 1 15 35 35 LEU HD1 H 0.777 0.020 1 16 35 35 LEU HD2 H 0.711 0.020 1 17 35 35 LEU CD1 C 26.850 0.300 1 18 35 35 LEU CD2 C 21.545 0.300 1 19 38 38 LEU HD1 H 0.824 0.020 1 20 38 38 LEU HD2 H 0.870 0.020 1 21 38 38 LEU CD1 C 23.095 0.300 1 22 38 38 LEU CD2 C 25.503 0.300 1 23 39 39 LEU HD1 H 0.859 0.020 1 24 39 39 LEU HD2 H 0.751 0.020 1 25 39 39 LEU CD1 C 25.458 0.300 1 26 39 39 LEU CD2 C 22.094 0.300 1 27 42 42 MET HE H 1.833 0.020 1 28 42 42 MET CE C 18.387 0.300 1 29 48 48 LEU HD1 H 0.892 0.020 1 30 48 48 LEU HD2 H 0.888 0.020 1 31 48 48 LEU CD1 C 25.079 0.300 1 32 48 48 LEU CD2 C 22.861 0.300 1 33 50 50 LEU HD1 H 0.885 0.020 1 34 50 50 LEU HD2 H 0.904 0.020 1 35 50 50 LEU CD1 C 25.670 0.300 1 36 50 50 LEU CD2 C 22.913 0.300 1 37 53 53 MET HE H 2.048 0.020 1 38 53 53 MET CE C 17.995 0.300 1 39 54 54 LEU HD1 H 0.820 0.020 1 40 54 54 LEU HD2 H 0.856 0.020 1 41 54 54 LEU CD1 C 24.972 0.300 1 42 54 54 LEU CD2 C 24.428 0.300 1 43 60 60 LEU HD1 H 0.959 0.020 1 44 60 60 LEU HD2 H 0.932 0.020 1 45 60 60 LEU CD1 C 25.152 0.300 1 46 60 60 LEU CD2 C 22.396 0.300 1 47 67 67 LEU HD1 H 1.040 0.020 1 48 67 67 LEU HD2 H 0.991 0.020 1 49 67 67 LEU CD1 C 25.655 0.300 1 50 67 67 LEU CD2 C 23.836 0.300 1 51 70 70 LEU HD1 H 1.024 0.020 1 52 70 70 LEU HD2 H 0.650 0.020 1 53 70 70 LEU CD1 C 28.069 0.300 1 54 70 70 LEU CD2 C 24.516 0.300 1 55 73 73 LEU HD1 H 0.967 0.020 1 56 73 73 LEU HD2 H 0.949 0.020 1 57 73 73 LEU CD1 C 24.658 0.300 1 58 73 73 LEU CD2 C 24.413 0.300 1 59 77 77 LEU HD1 H 0.921 0.020 1 60 77 77 LEU HD2 H 0.798 0.020 1 61 77 77 LEU CD1 C 24.225 0.300 1 62 77 77 LEU CD2 C 27.249 0.300 1 63 80 80 LEU HD1 H 0.763 0.020 1 64 80 80 LEU HD2 H 0.583 0.020 1 65 80 80 LEU CD1 C 25.482 0.300 1 66 80 80 LEU CD2 C 24.300 0.300 1 67 83 83 VAL HG1 H 0.970 0.020 1 68 83 83 VAL HG2 H 0.929 0.020 1 69 83 83 VAL CG1 C 22.279 0.300 1 70 83 83 VAL CG2 C 23.529 0.300 1 71 84 84 LEU HD1 H 1.024 0.020 1 72 84 84 LEU HD2 H 0.883 0.020 1 73 84 84 LEU CD1 C 24.198 0.300 1 74 84 84 LEU CD2 C 26.990 0.300 1 75 86 86 LEU HD1 H 0.873 0.020 1 76 86 86 LEU HD2 H 0.898 0.020 1 77 86 86 LEU CD1 C 25.084 0.300 1 78 86 86 LEU CD2 C 24.656 0.300 1 79 94 94 LEU HD1 H 0.880 0.020 1 80 94 94 LEU HD2 H 0.831 0.020 1 81 94 94 LEU CD1 C 24.792 0.300 1 82 94 94 LEU CD2 C 23.875 0.300 1 83 101 101 ILE HD1 H 0.746 0.020 1 84 101 101 ILE CD1 C 15.023 0.300 1 85 104 104 ILE HD1 H 0.708 0.020 1 86 104 104 ILE CD1 C 13.642 0.300 1 87 106 106 VAL HG1 H 0.945 0.020 1 88 106 106 VAL HG2 H 1.098 0.020 1 89 106 106 VAL CG1 C 21.066 0.300 1 90 106 106 VAL CG2 C 22.440 0.300 1 91 108 108 VAL HG1 H 0.858 0.020 1 92 108 108 VAL HG2 H 0.968 0.020 1 93 108 108 VAL CG1 C 22.678 0.300 1 94 108 108 VAL CG2 C 25.029 0.300 1 95 109 109 VAL HG1 H 0.893 0.020 1 96 109 109 VAL HG2 H 1.038 0.020 1 97 109 109 VAL CG1 C 21.305 0.300 1 98 109 109 VAL CG2 C 23.592 0.300 1 99 111 111 LEU HD1 H 0.767 0.020 1 100 111 111 LEU HD2 H 1.155 0.020 1 101 111 111 LEU CD1 C 26.544 0.300 1 102 111 111 LEU CD2 C 24.177 0.300 1 103 129 129 VAL HG1 H 0.977 0.020 1 104 129 129 VAL HG2 H 0.515 0.020 1 105 129 129 VAL CG1 C 19.584 0.300 1 106 129 129 VAL CG2 C 21.638 0.300 1 107 130 130 VAL HG1 H 0.888 0.020 1 108 130 130 VAL HG2 H 0.907 0.020 1 109 130 130 VAL CG1 C 21.234 0.300 1 110 130 130 VAL CG2 C 22.067 0.300 1 111 133 133 LEU HD1 H 0.141 0.020 1 112 133 133 LEU HD2 H 0.301 0.020 1 113 133 133 LEU CD1 C 23.058 0.300 1 114 133 133 LEU CD2 C 25.231 0.300 1 115 137 137 ILE HD1 H 0.769 0.020 1 116 137 137 ILE CD1 C 9.629 0.300 1 117 143 143 ILE HD1 H 0.318 0.020 1 118 143 143 ILE CD1 C 11.372 0.300 1 119 144 144 ILE HD1 H 0.766 0.020 1 120 144 144 ILE CD1 C 14.107 0.300 1 stop_ save_