data_26510 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The Sortase A Enzyme That Attaches Proteins to the Cell Wall of Bacillus anthracis Contains an Unusual Active Site Architecture ; _BMRB_accession_number 26510 _BMRB_flat_file_name bmr26510.str _Entry_type original _Submission_date 2015-02-16 _Accession_date 2015-02-16 _Entry_origination BMRB _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 Weiner Ethan M. . 2 Robson Scott . . 3 Marohn Melanie . . 4 Clubb Robert T. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count S2_parameters 1 stop_ loop_ _Data_type _Data_type_count "order parameters" 91 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-02-25 original author . stop_ _Original_release_date 2015-02-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The Sortase A Enzyme That Attaches Proteins to the Cell Wall of Bacillus anthracis Contains an Unusual Active Site Architecture' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20489200 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Weiner Ethan M. . 2 Robson Scott . . 3 Marohn Melanie . . 4 Clubb Robert T. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 285 _Journal_issue 30 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 23433 _Page_last 23443 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Ba-SrtA56 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Ba-SrtA $Ba-SrtA 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_Ba-SrtA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ba-SrtA _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 210 _Mol_residue_sequence ; MNKQRIYSIVAILLFVVGGV LIGKPFYDGYQAEKKQTENV QAVQKMDYEKHETEFVDASK IDQPDLAEVANASLDKKQVI GRISIPSVSLELPVLKSSTE KNLLSGAATVKENQVMGKGN YALAGHNMSKKGVLFSDIAS LKKGDKIYLYDNENEYEYAV TGVSEVTPDKWEVVEDHGKD EITLITCVSVKDNSKRYVVA GDLVGTKAKK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 ASN 3 3 LYS 4 4 GLN 5 5 ARG 6 6 ILE 7 7 TYR 8 8 SER 9 9 ILE 10 10 VAL 11 11 ALA 12 12 ILE 13 13 LEU 14 14 LEU 15 15 PHE 16 16 VAL 17 17 VAL 18 18 GLY 19 19 GLY 20 20 VAL 21 21 LEU 22 22 ILE 23 23 GLY 24 24 LYS 25 25 PRO 26 26 PHE 27 27 TYR 28 28 ASP 29 29 GLY 30 30 TYR 31 31 GLN 32 32 ALA 33 33 GLU 34 34 LYS 35 35 LYS 36 36 GLN 37 37 THR 38 38 GLU 39 39 ASN 40 40 VAL 41 41 GLN 42 42 ALA 43 43 VAL 44 44 GLN 45 45 LYS 46 46 MET 47 47 ASP 48 48 TYR 49 49 GLU 50 50 LYS 51 51 HIS 52 52 GLU 53 53 THR 54 54 GLU 55 55 PHE 56 56 VAL 57 57 ASP 58 58 ALA 59 59 SER 60 60 LYS 61 61 ILE 62 62 ASP 63 63 GLN 64 64 PRO 65 65 ASP 66 66 LEU 67 67 ALA 68 68 GLU 69 69 VAL 70 70 ALA 71 71 ASN 72 72 ALA 73 73 SER 74 74 LEU 75 75 ASP 76 76 LYS 77 77 LYS 78 78 GLN 79 79 VAL 80 80 ILE 81 81 GLY 82 82 ARG 83 83 ILE 84 84 SER 85 85 ILE 86 86 PRO 87 87 SER 88 88 VAL 89 89 SER 90 90 LEU 91 91 GLU 92 92 LEU 93 93 PRO 94 94 VAL 95 95 LEU 96 96 LYS 97 97 SER 98 98 SER 99 99 THR 100 100 GLU 101 101 LYS 102 102 ASN 103 103 LEU 104 104 LEU 105 105 SER 106 106 GLY 107 107 ALA 108 108 ALA 109 109 THR 110 110 VAL 111 111 LYS 112 112 GLU 113 113 ASN 114 114 GLN 115 115 VAL 116 116 MET 117 117 GLY 118 118 LYS 119 119 GLY 120 120 ASN 121 121 TYR 122 122 ALA 123 123 LEU 124 124 ALA 125 125 GLY 126 126 HIS 127 127 ASN 128 128 MET 129 129 SER 130 130 LYS 131 131 LYS 132 132 GLY 133 133 VAL 134 134 LEU 135 135 PHE 136 136 SER 137 137 ASP 138 138 ILE 139 139 ALA 140 140 SER 141 141 LEU 142 142 LYS 143 143 LYS 144 144 GLY 145 145 ASP 146 146 LYS 147 147 ILE 148 148 TYR 149 149 LEU 150 150 TYR 151 151 ASP 152 152 ASN 153 153 GLU 154 154 ASN 155 155 GLU 156 156 TYR 157 157 GLU 158 158 TYR 159 159 ALA 160 160 VAL 161 161 THR 162 162 GLY 163 163 VAL 164 164 SER 165 165 GLU 166 166 VAL 167 167 THR 168 168 PRO 169 169 ASP 170 170 LYS 171 171 TRP 172 172 GLU 173 173 VAL 174 174 VAL 175 175 GLU 176 176 ASP 177 177 HIS 178 178 GLY 179 179 LYS 180 180 ASP 181 181 GLU 182 182 ILE 183 183 THR 184 184 LEU 185 185 ILE 186 186 THR 187 187 CYS 188 188 VAL 189 189 SER 190 190 VAL 191 191 LYS 192 192 ASP 193 193 ASN 194 194 SER 195 195 LYS 196 196 ARG 197 197 TYR 198 198 VAL 199 199 VAL 200 200 ALA 201 201 GLY 202 202 ASP 203 203 LEU 204 204 VAL 205 205 GLY 206 206 THR 207 207 LYS 208 208 ALA 209 209 LYS 210 210 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-07 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 11570 BaSrtA 74.29 158 98.72 99.36 6.11e-104 BMRB 16811 SrtA 74.29 158 98.72 99.36 6.11e-104 PDB 2KW8 "Solution Structure Of Bacillus Anthracis Sortase A (Srta) Transpeptidase" 74.29 158 98.72 99.36 6.11e-104 PDB 2RUI "Solution Structure Of The Bacillus Anthracis Sortase A-substrate Complex" 74.29 158 98.72 99.36 6.11e-104 DBJ BAL16456 "LPXTG-site transpeptidase family protein [Bacillus cereus NC7401]" 100.00 210 99.52 100.00 5.40e-148 DBJ BAR78533 "putative cysteine protease ywpE [Bacillus anthracis]" 100.00 233 100.00 100.00 4.38e-148 DBJ BAR86244 "sortase [Bacillus thuringiensis serovar tolworthi]" 100.00 210 98.10 99.52 8.36e-146 DBJ GAE96182 "sortase A, LPXTG specific [Bacillus anthracis CZC5]" 100.00 210 100.00 100.00 1.32e-148 DBJ GAO57723 "LPXTG-site transpeptidase [Bacillus anthracis]" 100.00 210 100.00 100.00 1.32e-148 EMBL CCW04836 "Sortase A, LPXTG specific [Bacillus sp. GeD10]" 100.00 210 98.10 99.52 2.60e-146 EMBL CDN34078 "unnamed protein product [Bacillus thuringiensis DB27]" 100.00 210 98.10 99.52 2.38e-146 EMBL CEY33381 "sortase A [Streptococcus pneumoniae]" 100.00 210 98.57 100.00 5.20e-147 EMBL CGF95881 "sortase A [Streptococcus pneumoniae]" 100.00 210 98.57 100.00 5.20e-147 EMBL CGG53955 "sortase A [Streptococcus pneumoniae]" 100.00 210 98.57 100.00 5.20e-147 GB AAP07696 "Sortase [Bacillus cereus ATCC 14579]" 100.00 210 98.10 99.52 8.36e-146 GB AAP24701 "LPXTG-site transpeptidase family protein [Bacillus anthracis str. Ames]" 100.00 233 100.00 100.00 4.38e-148 GB AAS39688 "LPXTG-site transpeptidase family protein [Bacillus cereus ATCC 10987]" 100.00 210 99.52 100.00 5.40e-148 GB AAT29792 "LPXTG-site transpeptidase family protein [Bacillus anthracis str. 'Ames Ancestor']" 100.00 233 100.00 100.00 4.38e-148 GB AAT52982 "LPXTG-site transpeptidase family protein [Bacillus anthracis str. Sterne]" 100.00 210 100.00 100.00 1.32e-148 REF NP_830495 "sortase [Bacillus cereus ATCC 14579]" 100.00 210 98.10 99.52 8.36e-146 REF NP_843215 "LPXTG family transpeptidase [Bacillus anthracis str. Ames]" 100.00 233 100.00 100.00 4.38e-148 REF WP_001041406 "sortase [Bacillus cereus]" 100.00 210 97.62 99.52 2.58e-145 REF WP_001041710 "sortase [Bacillus cereus]" 100.00 210 98.10 99.52 5.00e-146 REF WP_001041711 "sortase [Bacillus cereus]" 100.00 210 98.10 99.05 6.16e-146 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Ba-SrtA anthrax 1392 Bacteria . Bacillus anthracis 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 _Details $Ba-SrtA 'recombinant technology' . Escherichia coli . BL21(DE3) 'pET15b expression plasmids were used to produce the protein' 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 $Ba-SrtA 4 mM '[U-100% 15N]' MES 10 mM 'natural abundance' BisTris 20 mM 'natural abundance' D2O 7 % 'natural abundance' H2O 93 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Ba-SrtA 2.5 mM '[U-100% 13C; U-100% 15N]' MES 10 mM 'natural abundance' BisTris 20 mM 'natural abundance' D2O 7 % 'natural abundance' H2O 93 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Ba-SrtA 2.5 mM '[U-100% 13C; U-100% 15N]' MES 10 mM 'natural abundance' BisTris 20 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_Modelfree _Saveframe_category software _Name Modelfree _Version 4.20 loop_ _Vendor _Address _Electronic_address Palmer . . stop_ loop_ _Task 'Model-free analysis' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_PIPP _Saveframe_category software _Name PIPP _Version . loop_ _Vendor _Address _Electronic_address Garrett . . 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 'data analysis' stop_ _Details . save_ 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 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC 1' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_2_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC 2' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_3_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC 3' _Sample_label $sample_3 save_ save_15N-{1H}_NOE_1_4 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-{1H} NOE 1' _Sample_label $sample_1 save_ save_15N-{1H}_NOE_2_5 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-{1H} NOE 2' _Sample_label $sample_2 save_ save_15N-{1H}_NOE_3_6 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-{1H} NOE 3' _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 . K pH 6.0 . pH pressure 1 . atm stop_ save_ save_order_parameter_list_1 _Saveframe_category S2_parameters _Details . loop_ _Software_label $Modelfree stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Mol_system_component_name Ba-SrtA _Tau_e_value_units . _Tau_s_value_units . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Atom_name _Model_fit _S2_value _S2_value_fit_error _Tau_e_value _Tau_e_value_fit_error _S2f_value _S2f_value_fit_error _S2s_value _S2s_value_fit_error _Tau_s_value _Tau_s_value_fit_error _S2H_value _S2H_value_fit_error _S2N_value _S2N_value_fit_error 60 LYS N 5 0.495 0.020 1299.4 67.3 0.870 0.016 0.569 0.019 . . . . . . 61 ILE N 5 0.558 0.024 1044.7 74.2 0.915 0.032 0.610 0.026 . . . . . . 65 ASP N 5 0.640 0.013 1265.5 55.7 0.854 0.012 0.750 0.13 . . . . . . 66 LEU N 4 0.795 0.021 50.8 8.6 . . . . . . . . . . 67 ALA N 5 0.580 0.021 1085.2 142.7 0.778 0.026 0.746 0.036 . . . . . . 72 ALA N 5 0.614 0.014 1989.8 1205.5 0.753 0.016 0.815 0.025 . . . . . . 73 SER N 5 0.805 0.012 596.8 117.1 0.913 0.012 0.882 0.013 . . . . . . 75 ASP N 4 0.910 0.024 57.4 35.4 . . . . . . . . . . 76 LYS N 4 0.888 0.008 53.3 9.2 . . . . . . . . . . 77 LYS N 2 0.902 0.007 55.5 8.6 . . . . . . . . . . 78 GLN N 3 0.855 0.027 . . . . . . . . . . . . 79 VAL N 3 0.904 0.085 . . . . . . . . . . . . 80 ILE N 1 0.918 0.003 . . . . . . . . . . . . 81 GLY N 1 0.898 0.015 . . . . . . . . . . . . 82 ARG N 1 0.937 0.005 . . . . . . . . . . . . 83 ILE N 1 0.958 0.011 . . . . . . . . . . . . 84 SER N 1 0.978 0.008 . . . . . . . . . . . . 85 ILE N 1 0.880 0.007 . . . . . . . . . . . . 88 VAL N 1 0.846 0.012 . . . . . . . . . . . . 90 LEU N 1 0.924 0.004 . . . . . . . . . . . . 91 GLU N 1 0.846 0.013 . . . . . . . . . . . . 92 LEU N 1 0.912 0.002 . . . . . . . . . . . . 94 VAL N 5 0.717 0.010 1882.1 330.5 0.817 0.013 0.878 0.021 . . . . . . 95 LEU N 3 0.735 0.024 . . . . . . . . . . . . 96 LYS N 3 0.862 0.027 . . . . . . . . . . . . 98 SER N 3 0.928 0.057 . . . . . . . . . . . . 100 GLU N 1 0.888 0.014 . . . . . . . . . . . . 101 LYS N 1 0.969 0.007 . . . . . . . . . . . . 102 ASN N 1 0.931 0.005 . . . . . . . . . . . . 103 LEU N 3 0.922 0.022 . . . . . . . . . . . . 105 SER N 3 0.921 0.014 . . . . . . . . . . . . 107 ALA N 3 0.750 0.046 . . . . . . . . . . . . 108 ALA N 1 0.937 0.008 . . . . . . . . . . . . 109 THR N 1 0.843 0.018 . . . . . . . . . . . . 111 LYS N 1 0.839 0.009 . . . . . . . . . . . . 112 GLU N 5 0.779 0.006 1801.8 600.0 0.842 0.009 0.926 0.013 . . . . . . 113 ASN N 5 0.751 0.014 2343.4 1638.1 0.837 0.011 0.897 0.020 . . . . . . 115 VAL N 1 0.862 0.006 . . . . . . . . . . . . 116 MET N 1 0.813 0.014 . . . . . . . . . . . . 118 LYS N 1 0.903 0.003 . . . . . . . . . . . . 119 GLY N 1 0.829 0.008 . . . . . . . . . . . . 121 TYR N 1 0.901 0.024 . . . . . . . . . . . . 122 ALA N 1 0.847 0.041 . . . . . . . . . . . . 124 ALA N 1 0.878 0.019 . . . . . . . . . . . . 125 GLY N 1 0.814 0.031 . . . . . . . . . . . . 131 LYS N 3 0.839 0.009 . . . . . . . . . . . . 132 GLY N 3 0.842 0.048 . . . . . . . . . . . . 133 VAL N 1 0.848 0.006 . . . . . . . . . . . . 134 LEU N 3 0.796 0.053 . . . . . . . . . . . . 135 PHE N 1 1.000 0.003 . . . . . . . . . . . . 137 ASP N 1 1.000 0.003 . . . . . . . . . . . . 140 SER N 1 0.881 0.011 . . . . . . . . . . . . 143 LYS N 2 0.812 0.007 14.4 2.5 . . . . . . . . . . 144 GLY N 1 0.844 0.003 . . . . . . . . . . . . 146 LYS N 1 0.824 0.003 . . . . . . . . . . . . 147 ILE N 1 0.865 0.005 . . . . . . . . . . . . 149 LEU N 1 0.917 0.002 . . . . . . . . . . . . 150 TYR N 1 0.913 0.004 . . . . . . . . . . . . 151 ASP N 1 0.871 0.013 . . . . . . . . . . . . 153 GLU N 2 0.793 0.004 9.3 2.5 . . . . . . . . . . 154 ASN N 1 0.860 0.005 . . . . . . . . . . . . 157 GLU N 1 0.896 0.004 . . . . . . . . . . . . 158 TYR N 1 0.874 0.024 . . . . . . . . . . . . 159 ALA N 1 0.850 0.002 . . . . . . . . . . . . 160 VAL N 1 0.873 0.005 . . . . . . . . . . . . 161 THR N 1 0.926 0.007 . . . . . . . . . . . . 162 GLY N 1 0.820 0.016 . . . . . . . . . . . . 164 SER N 1 0.874 0.003 . . . . . . . . . . . . 165 GLU N 2 0.873 0.008 21.2 5.9 . . . . . . . . . . 166 VAL N 3 0.722 0.075 . . . . . . . . . . . . 167 THR N 3 0.842 0.024 . . . . . . . . . . . . 169 ASP N 1 0.811 0.006 . . . . . . . . . . . . 170 LYS N 1 0.861 0.011 . . . . . . . . . . . . 171 TRP N 1 0.922 0.019 . . . . . . . . . . . . 176 ASP N 1 0.844 0.005 . . . . . . . . . . . . 177 HIS N 1 0.840 0.011 . . . . . . . . . . . . 178 GLY N 1 0.882 0.021 . . . . . . . . . . . . 179 LYS N 1 0.848 0.004 . . . . . . . . . . . . 180 ASP N 1 0.826 0.005 . . . . . . . . . . . . 182 ILE N 1 0.924 0.005 . . . . . . . . . . . . 183 THR N 1 0.905 0.009 . . . . . . . . . . . . 198 VAL N 1 0.872 0.013 . . . . . . . . . . . . 200 ALA N 1 0.894 0.013 . . . . . . . . . . . . 201 GLY N 1 0.794 0.032 . . . . . . . . . . . . 204 VAL N 1 0.898 0.007 . . . . . . . . . . . . 205 GLY N 1 0.786 0.052 . . . . . . . . . . . . 206 THR N 1 0.812 0.006 . . . . . . . . . . . . 207 LYS N 1 0.870 0.004 . . . . . . . . . . . . 208 ALA N 5 0.731 0.025 1288.4 252.4 0.796 0.016 0.919 0.017 . . . . . . 209 LYS N 5 0.655 0.005 1274.4 93.1 0.791 0.010 0.828 0.015 . . . . . . 210 LYS N 5 0.310 0.019 1114.2 19.9 0.790 0.012 0.393 0.019 . . . . . . stop_ save_