data_25479 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Role of a non-canonical surface of Rad6 in ubiquitin conjugating activity ; _BMRB_accession_number 25479 _BMRB_flat_file_name bmr25479.str _Entry_type original _Submission_date 2015-02-09 _Accession_date 2015-02-09 _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 Kumar Pankaj . . 2 Magala Pearl . . 3 Gieger Kathryn . . 4 Majumdar Ananya . . 5 Tolman Joel R. . 6 Wolberger Cynthia . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 76 "15N chemical shifts" 76 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-06-30 original BMRB . stop_ _Original_release_date 2016-06-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Role of a non-canonical surface of Rad6 in ubiquitin conjugating activity ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26286193 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kumar Pankaj . . 2 Magala Pearl . . 3 Gieger Kathryn . . 4 Majumdar Ananya . . 5 Tolman Joel R. . 6 Wolberger Cynthia . . stop_ _Journal_abbreviation 'Nucleic Acids Res.' _Journal_volume 43 _Journal_issue 18 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 9039 _Page_last 9050 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Rad6 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Rad6 $Rad6 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_Rad6 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Rad6 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 169 _Mol_residue_sequence ; GSMSTPARRRLMRDFKRMKE DAPPGVSASPLPDNVMVWNA MIIGPADTPYEDGTFRLLLE FDEEYPNKPPHVKFLSEMFH PNVYANGEICLDILQNRWTP TYDVASILTSIQSLFNDPNP ASPANVEAATLFKDHKSQYV KRVKETVEKSWEDDMDDMDD DDDDDDDDD ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -1 GLY 2 0 SER 3 1 MET 4 2 SER 5 3 THR 6 4 PRO 7 5 ALA 8 6 ARG 9 7 ARG 10 8 ARG 11 9 LEU 12 10 MET 13 11 ARG 14 12 ASP 15 13 PHE 16 14 LYS 17 15 ARG 18 16 MET 19 17 LYS 20 18 GLU 21 19 ASP 22 20 ALA 23 21 PRO 24 22 PRO 25 23 GLY 26 24 VAL 27 25 SER 28 26 ALA 29 27 SER 30 28 PRO 31 29 LEU 32 30 PRO 33 31 ASP 34 32 ASN 35 33 VAL 36 34 MET 37 35 VAL 38 36 TRP 39 37 ASN 40 38 ALA 41 39 MET 42 40 ILE 43 41 ILE 44 42 GLY 45 43 PRO 46 44 ALA 47 45 ASP 48 46 THR 49 47 PRO 50 48 TYR 51 49 GLU 52 50 ASP 53 51 GLY 54 52 THR 55 53 PHE 56 54 ARG 57 55 LEU 58 56 LEU 59 57 LEU 60 58 GLU 61 59 PHE 62 60 ASP 63 61 GLU 64 62 GLU 65 63 TYR 66 64 PRO 67 65 ASN 68 66 LYS 69 67 PRO 70 68 PRO 71 69 HIS 72 70 VAL 73 71 LYS 74 72 PHE 75 73 LEU 76 74 SER 77 75 GLU 78 76 MET 79 77 PHE 80 78 HIS 81 79 PRO 82 80 ASN 83 81 VAL 84 82 TYR 85 83 ALA 86 84 ASN 87 85 GLY 88 86 GLU 89 87 ILE 90 88 CYS 91 89 LEU 92 90 ASP 93 91 ILE 94 92 LEU 95 93 GLN 96 94 ASN 97 95 ARG 98 96 TRP 99 97 THR 100 98 PRO 101 99 THR 102 100 TYR 103 101 ASP 104 102 VAL 105 103 ALA 106 104 SER 107 105 ILE 108 106 LEU 109 107 THR 110 108 SER 111 109 ILE 112 110 GLN 113 111 SER 114 112 LEU 115 113 PHE 116 114 ASN 117 115 ASP 118 116 PRO 119 117 ASN 120 118 PRO 121 119 ALA 122 120 SER 123 121 PRO 124 122 ALA 125 123 ASN 126 124 VAL 127 125 GLU 128 126 ALA 129 127 ALA 130 128 THR 131 129 LEU 132 130 PHE 133 131 LYS 134 132 ASP 135 133 HIS 136 134 LYS 137 135 SER 138 136 GLN 139 137 TYR 140 138 VAL 141 139 LYS 142 140 ARG 143 141 VAL 144 142 LYS 145 143 GLU 146 144 THR 147 145 VAL 148 146 GLU 149 147 LYS 150 148 SER 151 149 TRP 152 150 GLU 153 151 ASP 154 152 ASP 155 153 MET 156 154 ASP 157 155 ASP 158 156 MET 159 157 ASP 160 158 ASP 161 159 ASP 162 160 ASP 163 161 ASP 164 162 ASP 165 163 ASP 166 164 ASP 167 165 ASP 168 166 ASP 169 167 ASP 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 $Rad6 'E. coli' 562 Bacteria . Escherichia coli 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 $Rad6 'recombinant technology' . Escherichia coli . pMALc2 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 $Rad6 0.15 mM '[U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address 'Thomas Goddard' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _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_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _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 7.0 . pH temperature 293.15 . 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 na H 1 protons ppm 4.8 internal direct . . . 1 na N 15 nitrogen ppm 4.8 internal direct . . . 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HNCACB' '3D HNCO' '3D HN(CO)CA' 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 Rad6 _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 20 22 ALA H H 8.223 . . 2 20 22 ALA N N 126.040 . . 3 23 25 GLY H H 8.607 . . 4 23 25 GLY N N 111.678 . . 5 24 26 VAL H H 7.504 . . 6 24 26 VAL N N 114.876 . . 7 25 27 SER H H 8.637 . . 8 25 27 SER N N 116.341 . . 9 32 34 ASN H H 7.649 . . 10 32 34 ASN N N 119.396 . . 11 33 35 VAL H H 8.269 . . 12 33 35 VAL N N 120.744 . . 13 34 36 MET H H 7.526 . . 14 34 36 MET N N 113.042 . . 15 35 37 VAL H H 7.711 . . 16 35 37 VAL N N 121.543 . . 17 36 38 TRP H H 9.708 . . 18 36 38 TRP N N 124.649 . . 19 37 39 ASN H H 8.185 . . 20 37 39 ASN N N 118.391 . . 21 39 41 MET H H 9.076 . . 22 39 41 MET N N 123.332 . . 23 40 42 ILE H H 8.999 . . 24 40 42 ILE N N 124.993 . . 25 41 43 ILE H H 8.621 . . 26 41 43 ILE N N 127.406 . . 27 42 44 GLY H H 9.426 . . 28 42 44 GLY N N 116.114 . . 29 44 46 ALA H H 8.522 . . 30 44 46 ALA N N 125.298 . . 31 45 47 ASP H H 8.938 . . 32 45 47 ASP N N 114.932 . . 33 46 48 THR H H 7.559 . . 34 46 48 THR N N 107.314 . . 35 48 50 TYR H H 9.037 . . 36 48 50 TYR N N 124.659 . . 37 49 51 GLU H H 7.139 . . 38 49 51 GLU N N 120.373 . . 39 50 52 ASP H H 8.275 . . 40 50 52 ASP N N 117.857 . . 41 51 53 GLY H H 8.803 . . 42 51 53 GLY N N 110.168 . . 43 52 54 THR H H 8.268 . . 44 52 54 THR N N 116.642 . . 45 53 55 PHE H H 7.996 . . 46 53 55 PHE N N 122.354 . . 47 54 56 ARG H H 9.426 . . 48 54 56 ARG N N 123.482 . . 49 55 57 LEU H H 9.136 . . 50 55 57 LEU N N 122.519 . . 51 56 58 LEU H H 9.097 . . 52 56 58 LEU N N 130.423 . . 53 57 59 LEU H H 8.041 . . 54 57 59 LEU N N 118.286 . . 55 58 60 GLU H H 7.223 . . 56 58 60 GLU N N 122.519 . . 57 65 67 ASN H H 8.073 . . 58 65 67 ASN N N 113.147 . . 59 66 68 LYS H H 7.200 . . 60 66 68 LYS N N 116.698 . . 61 76 78 MET H H 6.769 . . 62 76 78 MET N N 122.751 . . 63 80 82 ASN H H 11.176 . . 64 80 82 ASN N N 115.962 . . 65 81 83 VAL H H 7.426 . . 66 81 83 VAL N N 121.465 . . 67 82 84 TYR H H 8.831 . . 68 82 84 TYR N N 125.153 . . 69 83 85 ALA H H 8.972 . . 70 83 85 ALA N N 125.718 . . 71 84 86 ASN H H 7.642 . . 72 84 86 ASN N N 113.257 . . 73 85 87 GLY H H 8.305 . . 74 85 87 GLY N N 108.862 . . 75 86 88 GLU H H 7.821 . . 76 86 88 GLU N N 119.473 . . 77 87 89 ILE H H 9.238 . . 78 87 89 ILE N N 120.621 . . 79 88 90 CYS H H 8.574 . . 80 88 90 CYS N N 128.011 . . 81 99 101 THR H H 6.724 . . 82 99 101 THR N N 108.774 . . 83 100 102 TYR H H 6.900 . . 84 100 102 TYR N N 123.372 . . 85 102 104 VAL H H 7.420 . . 86 102 104 VAL N N 119.454 . . 87 103 105 ALA H H 7.929 . . 88 103 105 ALA N N 120.163 . . 89 104 106 SER H H 8.403 . . 90 104 106 SER N N 114.599 . . 91 105 107 ILE H H 8.600 . . 92 105 107 ILE N N 125.944 . . 93 106 108 LEU H H 8.219 . . 94 106 108 LEU N N 117.850 . . 95 107 109 THR H H 8.715 . . 96 107 109 THR N N 113.533 . . 97 108 110 SER H H 7.848 . . 98 108 110 SER N N 121.244 . . 99 109 111 ILE H H 7.846 . . 100 109 111 ILE N N 123.126 . . 101 110 112 GLN H H 8.382 . . 102 110 112 GLN N N 120.432 . . 103 111 113 SER H H 7.928 . . 104 111 113 SER N N 114.195 . . 105 112 114 LEU H H 7.524 . . 106 112 114 LEU N N 121.210 . . 107 119 121 ALA H H 7.723 . . 108 119 121 ALA N N 121.149 . . 109 120 122 SER H H 7.101 . . 110 120 122 SER N N 113.134 . . 111 122 124 ALA H H 8.209 . . 112 122 124 ALA N N 128.841 . . 113 123 125 ASN H H 7.227 . . 114 123 125 ASN N N 115.920 . . 115 125 127 GLU H H 8.235 . . 116 125 127 GLU N N 124.985 . . 117 126 128 ALA H H 7.121 . . 118 126 128 ALA N N 120.065 . . 119 127 129 ALA H H 8.160 . . 120 127 129 ALA N N 119.983 . . 121 128 130 THR H H 8.412 . . 122 128 130 THR N N 116.124 . . 123 129 131 LEU H H 8.374 . . 124 129 131 LEU N N 121.832 . . 125 130 132 PHE H H 9.029 . . 126 130 132 PHE N N 128.219 . . 127 131 133 LYS H H 8.780 . . 128 131 133 LYS N N 124.102 . . 129 132 134 ASP H H 8.923 . . 130 132 134 ASP N N 126.028 . . 131 133 135 HIS H H 8.567 . . 132 133 135 HIS N N 120.520 . . 133 138 140 VAL H H 9.303 . . 134 138 140 VAL N N 125.585 . . 135 139 141 LYS H H 7.583 . . 136 139 141 LYS N N 118.983 . . 137 140 142 ARG H H 7.989 . . 138 140 142 ARG N N 113.610 . . 139 141 143 VAL H H 8.464 . . 140 141 143 VAL N N 117.789 . . 141 142 144 LYS H H 7.949 . . 142 142 144 LYS N N 126.467 . . 143 146 148 GLU H H 8.673 . . 144 146 148 GLU N N 123.408 . . 145 147 149 LYS H H 7.312 . . 146 147 149 LYS N N 118.461 . . 147 148 150 SER H H 7.344 . . 148 148 150 SER N N 111.304 . . 149 149 151 TRP H H 7.870 . . 150 149 151 TRP N N 128.144 . . 151 150 152 GLU H H 7.492 . . 152 150 152 GLU N N 119.270 . . stop_ save_