data_50021 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone NMR assignments of the Smurf2 WW1 domain ; _BMRB_accession_number 50021 _BMRB_flat_file_name bmr50021.str _Entry_type original _Submission_date 2019-09-23 _Accession_date 2019-09-23 _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 Wiesner Silke . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 29 "13C chemical shifts" 66 "15N chemical shifts" 29 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-09-21 original BMRB . stop_ _Original_release_date 2019-09-23 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; The WW1 Domain Enhances Autoinhibition in Smurf Ubiquitin Ligases ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31628949 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ruetalo Natalia . . 2 Anders Samira . . 3 Stollmaier Carsten . . 4 Jaeckl Magnus . . 5 Schuetz-Stoffregen Mira . . 6 Stefan Nadine . . 7 Wolf Christine . . 8 Wiesner Silke . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 431 _Journal_issue 24 _Journal_ISSN 1089-8638 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4834 _Page_last 4847 _Year 2019 _Details . loop_ _Keyword 'HECT ligases, WW domain, auto-inhibition, ubiquitination, Smurf2' stop_ save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name WW1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label WW1 $entity_1 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_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Smurf2 WW1 domain' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 41 _Mol_residue_sequence ; GAMGNDLPDGWEERRTASGR IQYLNHITRTTQWERPTRPA S ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ALA 3 MET 4 GLY 5 ASN 6 ASP 7 LEU 8 PRO 9 ASP 10 GLY 11 TRP 12 GLU 13 GLU 14 ARG 15 ARG 16 THR 17 ALA 18 SER 19 GLY 20 ARG 21 ILE 22 GLN 23 TYR 24 LEU 25 ASN 26 HIS 27 ILE 28 THR 29 ARG 30 THR 31 THR 32 GLN 33 TRP 34 GLU 35 ARG 36 PRO 37 THR 38 ARG 39 PRO 40 ALA 41 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source_1 _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . . . 'BL21(DE3) CodonPlus' plasmid pETM-41 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 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' DTT 1 mM 'natural abundance' $entity_1 1 mM '[U-100% 13C]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _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_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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' 0.5 . M pH 7.5 . pH pressure 1 . atm temperature 298 . 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 water C 13 H2O ppm 4.8 internal indirect . . . 1 water H 1 H2O ppm 4.8 internal indirect . . . 1 water N 15 H2O ppm 4.8 internal indirect . . . 1 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 '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' 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 WW1 _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 6 6 ASP CA C 51.783 0.2 . 2 6 6 ASP CB C 38.380 0.2 . 3 7 7 LEU H H 8.320 0.02 . 4 7 7 LEU CA C 50.427 0.2 . 5 7 7 LEU CB C 39.957 0.2 . 6 7 7 LEU N N 122.729 0.2 . 7 8 8 PRO CA C 59.466 0.2 . 8 8 8 PRO CB C 28.990 0.2 . 9 9 9 ASP H H 8.477 0.02 . 10 9 9 ASP CA C 53.575 0.2 . 11 9 9 ASP CB C 38.807 0.2 . 12 9 9 ASP N N 120.215 0.2 . 13 10 10 GLY H H 8.689 0.02 . 14 10 10 GLY CA C 42.734 0.2 . 15 10 10 GLY N N 110.618 0.2 . 16 11 11 TRP H H 7.446 0.02 . 17 11 11 TRP CA C 53.149 0.2 . 18 11 11 TRP CB C 30.356 0.2 . 19 11 11 TRP N N 117.016 0.2 . 20 12 12 GLU H H 9.311 0.02 . 21 12 12 GLU CA C 52.209 0.2 . 22 12 12 GLU CB C 32.063 0.2 . 23 12 12 GLU N N 120.672 0.2 . 24 13 13 GLU H H 8.934 0.02 . 25 13 13 GLU CA C 52.722 0.2 . 26 13 13 GLU CB C 29.673 0.2 . 27 13 13 GLU N N 124.481 0.2 . 28 14 14 ARG H H 9.021 0.02 . 29 14 14 ARG CA C 51.868 0.2 . 30 14 14 ARG CB C 30.697 0.2 . 31 14 14 ARG N N 124.379 0.2 . 32 15 15 ARG H H 8.664 0.02 . 33 15 15 ARG CA C 52.892 0.2 . 34 15 15 ARG CB C 28.563 0.2 . 35 15 15 ARG N N 122.907 0.2 . 36 16 16 THR H H 8.546 0.02 . 37 16 16 THR CA C 58.730 0.2 . 38 16 16 THR CB C 69.020 0.2 . 39 16 16 THR N N 115.645 0.2 . 40 18 18 SER CA C 55.966 0.2 . 41 18 18 SER CB C 61.258 0.2 . 42 19 19 GLY H H 8.161 0.02 . 43 19 19 GLY CA C 42.486 0.179 . 44 19 19 GLY N N 111.125 0.2 . 45 20 20 ARG H H 7.343 0.02 . 46 20 20 ARG CA C 53.661 0.2 . 47 20 20 ARG CB C 28.905 0.2 . 48 20 20 ARG N N 121.053 0.2 . 49 21 21 ILE H H 8.749 0.02 . 50 21 21 ILE CA C 58.783 0.2 . 51 21 21 ILE CB C 35.649 0.2 . 52 21 21 ILE N N 126.766 0.2 . 53 22 22 GLN H H 8.792 0.02 . 54 22 22 GLN CA C 50.844 0.2 . 55 22 22 GLN CB C 30.185 0.2 . 56 22 22 GLN N N 125.446 0.2 . 57 23 23 TYR H H 8.569 0.02 . 58 23 23 TYR CA C 54.770 0.2 . 59 23 23 TYR CB C 37.697 0.2 . 60 23 23 TYR N N 120.698 0.2 . 61 24 24 LEU H H 9.326 0.02 . 62 24 24 LEU CA C 51.356 0.2 . 63 24 24 LEU CB C 42.649 0.2 . 64 24 24 LEU N N 125.039 0.2 . 65 25 25 ASN H H 8.361 0.02 . 66 25 25 ASN CA C 49.051 0.2 . 67 25 25 ASN CB C 35.563 0.2 . 68 25 25 ASN N N 125.827 0.2 . 69 26 26 HIS H H 8.712 0.02 . 70 26 26 HIS CA C 56.136 0.2 . 71 26 26 HIS CB C 28.563 0.2 . 72 26 26 HIS N N 124.405 0.2 . 73 27 27 ILE H H 8.389 0.02 . 74 27 27 ILE CA C 60.319 0.2 . 75 27 27 ILE CB C 34.283 0.2 . 76 27 27 ILE N N 120.038 0.2 . 77 28 28 THR H H 7.599 0.02 . 78 28 28 THR CA C 59.295 0.2 . 79 28 28 THR CB C 66.807 0.2 . 80 28 28 THR N N 108.663 0.2 . 81 29 29 ARG H H 8.088 0.02 . 82 29 29 ARG CA C 54.429 0.2 . 83 29 29 ARG CB C 23.527 0.2 . 84 29 29 ARG N N 117.016 0.2 . 85 30 30 THR H H 7.476 0.02 . 86 30 30 THR CA C 58.527 0.2 . 87 30 30 THR CB C 68.088 0.2 . 88 30 30 THR N N 111.506 0.2 . 89 31 31 THR H H 8.218 0.02 . 90 31 31 THR CA C 56.649 0.2 . 91 31 31 THR CB C 69.368 0.2 . 92 31 31 THR N N 112.446 0.2 . 93 32 32 GLN H H 8.946 0.02 . 94 32 32 GLN CA C 51.783 0.2 . 95 32 32 GLN CB C 29.844 0.2 . 96 32 32 GLN N N 115.873 0.2 . 97 33 33 TRP H H 8.623 0.02 . 98 33 33 TRP CA C 54.600 0.2 . 99 33 33 TRP CB C 28.307 0.2 . 100 33 33 TRP N N 119.174 0.2 . 101 34 34 GLU H H 7.864 0.02 . 102 34 34 GLU CA C 53.575 0.2 . 103 34 34 GLU CB C 27.539 0.2 . 104 34 34 GLU N N 118.819 0.2 . 105 35 35 ARG H H 8.509 0.02 . 106 35 35 ARG CA C 51.811 0.2 . 107 35 35 ARG CB C 27.802 0.2 . 108 35 35 ARG N N 126.461 0.2 . 109 37 37 THR CA C 58.100 0.2 . 110 37 37 THR CB C 67.746 0.2 . 111 38 38 ARG H H 7.972 0.02 . 112 38 38 ARG CA C 51.088 0.2 . 113 38 38 ARG CB C 28.644 0.2 . 114 38 38 ARG N N 122.830 0.2 . 115 39 39 PRO CA C 60.405 0.2 . 116 39 39 PRO CB C 29.929 0.2 . 117 40 40 ALA H H 8.563 0.02 . 118 40 40 ALA CA C 50.588 0.2 . 119 40 40 ALA CB C 16.441 0.2 . 120 40 40 ALA N N 126.207 0.2 . 121 41 41 SER H H 7.726 0.02 . 122 41 41 SER CA C 57.286 0.2 . 123 41 41 SER CB C 62.762 0.2 . 124 41 41 SER N N 119.580 0.2 . stop_ save_