data_53397 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53397 _Entry.Title ; streptococcus pneumoniae sortase-A ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-10-17 _Entry.Accession_date 2025-10-17 _Entry.Last_release_date 2025-10-18 _Entry.Original_release_date 2025-10-18 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Eungeong Lee . E.L. . . 53397 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'University of Colorado' . 53397 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53397 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 3 53397 '15N chemical shifts' 3 53397 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2026-09-29 . original BMRB . 53397 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53397 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 42793063 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural and Functional Interrogation of Active Streptococcus pneumoniae Sortase A ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biomolecules _Citation.Journal_name_full Biomolecules _Citation.Journal_volume 16 _Citation.Journal_issue 9 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2218-273X _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 1231 _Citation.Page_last 1231 _Citation.Year 2026 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Eunjeong Lee E. . . . 53397 1 2 'Blaine Hunter' Gordon B. H. . . 53397 1 3 Jasmina Redzic J. S. . . 53397 1 4 Anthony Saviola A. J. . . 53397 1 5 Sean Maroney S. P. . . 53397 1 6 Steven Shaw S. . . . 53397 1 7 Mila Cordero M. . . . 53397 1 8 Shaun Bevers S. . . . 53397 1 9 Angelo D'Alessandro A. . . . 53397 1 10 Kirk Hansen K. C. . . 53397 1 11 Sarah Clark S. E. . . 53397 1 12 Elan Eisenmesser E. . . . 53397 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID SrtA 53397 1 'Streptococcus pneumoniae' 53397 1 sortase 53397 1 transpeptidase 53397 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53397 _Assembly.ID 1 _Assembly.Name 'Streptococcus pneumoniae Sortase A (monomeric form)' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 28133 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 SrtA 1 $entity_1 . . yes native no no . . . 53397 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53397 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MSQKNNKKKNKRKNLLTNIL AGFLILLSLALIFNTQIRNI FIVWNTNKYQVSQVSKEKLE ENQDTEGNFDFDSVKAISSE AVKGSQWDAQKLPVIGGIAI PELEMNLPIFKGLDNVNLFY GAGTMKREQVMGEGNYSLAS HHIFGVDNANKMLFSPLDNA KNGMKIYLTDKNKVYTYEIR EVKRVTPDRVDEVDDRDGVN EITLVTCEDLAATERIIVKG DLKETKDYSQTSDEILTAFN QPYKQFY ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 247 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment SrtA _Entity.Mutation None _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 53397 1 2 . SER . 53397 1 3 . GLN . 53397 1 4 . LYS . 53397 1 5 . ASN . 53397 1 6 . ASN . 53397 1 7 . LYS . 53397 1 8 . LYS . 53397 1 9 . LYS . 53397 1 10 . ASN . 53397 1 11 . LYS . 53397 1 12 . ARG . 53397 1 13 . LYS . 53397 1 14 . ASN . 53397 1 15 . LEU . 53397 1 16 . LEU . 53397 1 17 . THR . 53397 1 18 . ASN . 53397 1 19 . ILE . 53397 1 20 . LEU . 53397 1 21 . ALA . 53397 1 22 . GLY . 53397 1 23 . PHE . 53397 1 24 . LEU . 53397 1 25 . ILE . 53397 1 26 . LEU . 53397 1 27 . LEU . 53397 1 28 . SER . 53397 1 29 . LEU . 53397 1 30 . ALA . 53397 1 31 . LEU . 53397 1 32 . ILE . 53397 1 33 . PHE . 53397 1 34 . ASN . 53397 1 35 . THR . 53397 1 36 . GLN . 53397 1 37 . ILE . 53397 1 38 . ARG . 53397 1 39 . ASN . 53397 1 40 . ILE . 53397 1 41 . PHE . 53397 1 42 . ILE . 53397 1 43 . VAL . 53397 1 44 . TRP . 53397 1 45 . ASN . 53397 1 46 . THR . 53397 1 47 . ASN . 53397 1 48 . LYS . 53397 1 49 . TYR . 53397 1 50 . GLN . 53397 1 51 . VAL . 53397 1 52 . SER . 53397 1 53 . GLN . 53397 1 54 . VAL . 53397 1 55 . SER . 53397 1 56 . LYS . 53397 1 57 . GLU . 53397 1 58 . LYS . 53397 1 59 . LEU . 53397 1 60 . GLU . 53397 1 61 . GLU . 53397 1 62 . ASN . 53397 1 63 . GLN . 53397 1 64 . ASP . 53397 1 65 . THR . 53397 1 66 . GLU . 53397 1 67 . GLY . 53397 1 68 . ASN . 53397 1 69 . PHE . 53397 1 70 . ASP . 53397 1 71 . PHE . 53397 1 72 . ASP . 53397 1 73 . SER . 53397 1 74 . VAL . 53397 1 75 . LYS . 53397 1 76 . ALA . 53397 1 77 . ILE . 53397 1 78 . SER . 53397 1 79 . SER . 53397 1 80 . GLU . 53397 1 81 . ALA . 53397 1 82 . VAL . 53397 1 83 . LYS . 53397 1 84 . GLY . 53397 1 85 . SER . 53397 1 86 . GLN . 53397 1 87 . TRP . 53397 1 88 . ASP . 53397 1 89 . ALA . 53397 1 90 . GLN . 53397 1 91 . LYS . 53397 1 92 . LEU . 53397 1 93 . PRO . 53397 1 94 . VAL . 53397 1 95 . ILE . 53397 1 96 . GLY . 53397 1 97 . GLY . 53397 1 98 . ILE . 53397 1 99 . ALA . 53397 1 100 . ILE . 53397 1 101 . PRO . 53397 1 102 . GLU . 53397 1 103 . LEU . 53397 1 104 . GLU . 53397 1 105 . MET . 53397 1 106 . ASN . 53397 1 107 . LEU . 53397 1 108 . PRO . 53397 1 109 . ILE . 53397 1 110 . PHE . 53397 1 111 . LYS . 53397 1 112 . GLY . 53397 1 113 . LEU . 53397 1 114 . ASP . 53397 1 115 . ASN . 53397 1 116 . VAL . 53397 1 117 . ASN . 53397 1 118 . LEU . 53397 1 119 . PHE . 53397 1 120 . TYR . 53397 1 121 . GLY . 53397 1 122 . ALA . 53397 1 123 . GLY . 53397 1 124 . THR . 53397 1 125 . MET . 53397 1 126 . LYS . 53397 1 127 . ARG . 53397 1 128 . GLU . 53397 1 129 . GLN . 53397 1 130 . VAL . 53397 1 131 . MET . 53397 1 132 . GLY . 53397 1 133 . GLU . 53397 1 134 . GLY . 53397 1 135 . ASN . 53397 1 136 . TYR . 53397 1 137 . SER . 53397 1 138 . LEU . 53397 1 139 . ALA . 53397 1 140 . SER . 53397 1 141 . HIS . 53397 1 142 . HIS . 53397 1 143 . ILE . 53397 1 144 . PHE . 53397 1 145 . GLY . 53397 1 146 . VAL . 53397 1 147 . ASP . 53397 1 148 . ASN . 53397 1 149 . ALA . 53397 1 150 . ASN . 53397 1 151 . LYS . 53397 1 152 . MET . 53397 1 153 . LEU . 53397 1 154 . PHE . 53397 1 155 . SER . 53397 1 156 . PRO . 53397 1 157 . LEU . 53397 1 158 . ASP . 53397 1 159 . ASN . 53397 1 160 . ALA . 53397 1 161 . LYS . 53397 1 162 . ASN . 53397 1 163 . GLY . 53397 1 164 . MET . 53397 1 165 . LYS . 53397 1 166 . ILE . 53397 1 167 . TYR . 53397 1 168 . LEU . 53397 1 169 . THR . 53397 1 170 . ASP . 53397 1 171 . LYS . 53397 1 172 . ASN . 53397 1 173 . LYS . 53397 1 174 . VAL . 53397 1 175 . TYR . 53397 1 176 . THR . 53397 1 177 . TYR . 53397 1 178 . GLU . 53397 1 179 . ILE . 53397 1 180 . ARG . 53397 1 181 . GLU . 53397 1 182 . VAL . 53397 1 183 . LYS . 53397 1 184 . ARG . 53397 1 185 . VAL . 53397 1 186 . THR . 53397 1 187 . PRO . 53397 1 188 . ASP . 53397 1 189 . ARG . 53397 1 190 . VAL . 53397 1 191 . ASP . 53397 1 192 . GLU . 53397 1 193 . VAL . 53397 1 194 . ASP . 53397 1 195 . ASP . 53397 1 196 . ARG . 53397 1 197 . ASP . 53397 1 198 . GLY . 53397 1 199 . VAL . 53397 1 200 . ASN . 53397 1 201 . GLU . 53397 1 202 . ILE . 53397 1 203 . THR . 53397 1 204 . LEU . 53397 1 205 . VAL . 53397 1 206 . THR . 53397 1 207 . CYS . 53397 1 208 . GLU . 53397 1 209 . ASP . 53397 1 210 . LEU . 53397 1 211 . ALA . 53397 1 212 . ALA . 53397 1 213 . THR . 53397 1 214 . GLU . 53397 1 215 . ARG . 53397 1 216 . ILE . 53397 1 217 . ILE . 53397 1 218 . VAL . 53397 1 219 . LYS . 53397 1 220 . GLY . 53397 1 221 . ASP . 53397 1 222 . LEU . 53397 1 223 . LYS . 53397 1 224 . GLU . 53397 1 225 . THR . 53397 1 226 . LYS . 53397 1 227 . ASP . 53397 1 228 . TYR . 53397 1 229 . SER . 53397 1 230 . GLN . 53397 1 231 . THR . 53397 1 232 . SER . 53397 1 233 . ASP . 53397 1 234 . GLU . 53397 1 235 . ILE . 53397 1 236 . LEU . 53397 1 237 . THR . 53397 1 238 . ALA . 53397 1 239 . PHE . 53397 1 240 . ASN . 53397 1 241 . GLN . 53397 1 242 . PRO . 53397 1 243 . TYR . 53397 1 244 . LYS . 53397 1 245 . GLN . 53397 1 246 . PHE . 53397 1 247 . TYR . 53397 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 53397 1 . SER 2 2 53397 1 . GLN 3 3 53397 1 . LYS 4 4 53397 1 . ASN 5 5 53397 1 . ASN 6 6 53397 1 . LYS 7 7 53397 1 . LYS 8 8 53397 1 . LYS 9 9 53397 1 . ASN 10 10 53397 1 . LYS 11 11 53397 1 . ARG 12 12 53397 1 . LYS 13 13 53397 1 . ASN 14 14 53397 1 . LEU 15 15 53397 1 . LEU 16 16 53397 1 . THR 17 17 53397 1 . ASN 18 18 53397 1 . ILE 19 19 53397 1 . LEU 20 20 53397 1 . ALA 21 21 53397 1 . GLY 22 22 53397 1 . PHE 23 23 53397 1 . LEU 24 24 53397 1 . ILE 25 25 53397 1 . LEU 26 26 53397 1 . LEU 27 27 53397 1 . SER 28 28 53397 1 . LEU 29 29 53397 1 . ALA 30 30 53397 1 . LEU 31 31 53397 1 . ILE 32 32 53397 1 . PHE 33 33 53397 1 . ASN 34 34 53397 1 . THR 35 35 53397 1 . GLN 36 36 53397 1 . ILE 37 37 53397 1 . ARG 38 38 53397 1 . ASN 39 39 53397 1 . ILE 40 40 53397 1 . PHE 41 41 53397 1 . ILE 42 42 53397 1 . VAL 43 43 53397 1 . TRP 44 44 53397 1 . ASN 45 45 53397 1 . THR 46 46 53397 1 . ASN 47 47 53397 1 . LYS 48 48 53397 1 . TYR 49 49 53397 1 . GLN 50 50 53397 1 . VAL 51 51 53397 1 . SER 52 52 53397 1 . GLN 53 53 53397 1 . VAL 54 54 53397 1 . SER 55 55 53397 1 . LYS 56 56 53397 1 . GLU 57 57 53397 1 . LYS 58 58 53397 1 . LEU 59 59 53397 1 . GLU 60 60 53397 1 . GLU 61 61 53397 1 . ASN 62 62 53397 1 . GLN 63 63 53397 1 . ASP 64 64 53397 1 . THR 65 65 53397 1 . GLU 66 66 53397 1 . GLY 67 67 53397 1 . ASN 68 68 53397 1 . PHE 69 69 53397 1 . ASP 70 70 53397 1 . PHE 71 71 53397 1 . ASP 72 72 53397 1 . SER 73 73 53397 1 . VAL 74 74 53397 1 . LYS 75 75 53397 1 . ALA 76 76 53397 1 . ILE 77 77 53397 1 . SER 78 78 53397 1 . SER 79 79 53397 1 . GLU 80 80 53397 1 . ALA 81 81 53397 1 . VAL 82 82 53397 1 . LYS 83 83 53397 1 . GLY 84 84 53397 1 . SER 85 85 53397 1 . GLN 86 86 53397 1 . TRP 87 87 53397 1 . ASP 88 88 53397 1 . ALA 89 89 53397 1 . GLN 90 90 53397 1 . LYS 91 91 53397 1 . LEU 92 92 53397 1 . PRO 93 93 53397 1 . VAL 94 94 53397 1 . ILE 95 95 53397 1 . GLY 96 96 53397 1 . GLY 97 97 53397 1 . ILE 98 98 53397 1 . ALA 99 99 53397 1 . ILE 100 100 53397 1 . PRO 101 101 53397 1 . GLU 102 102 53397 1 . LEU 103 103 53397 1 . GLU 104 104 53397 1 . MET 105 105 53397 1 . ASN 106 106 53397 1 . LEU 107 107 53397 1 . PRO 108 108 53397 1 . ILE 109 109 53397 1 . PHE 110 110 53397 1 . LYS 111 111 53397 1 . GLY 112 112 53397 1 . LEU 113 113 53397 1 . ASP 114 114 53397 1 . ASN 115 115 53397 1 . VAL 116 116 53397 1 . ASN 117 117 53397 1 . LEU 118 118 53397 1 . PHE 119 119 53397 1 . TYR 120 120 53397 1 . GLY 121 121 53397 1 . ALA 122 122 53397 1 . GLY 123 123 53397 1 . THR 124 124 53397 1 . MET 125 125 53397 1 . LYS 126 126 53397 1 . ARG 127 127 53397 1 . GLU 128 128 53397 1 . GLN 129 129 53397 1 . VAL 130 130 53397 1 . MET 131 131 53397 1 . GLY 132 132 53397 1 . GLU 133 133 53397 1 . GLY 134 134 53397 1 . ASN 135 135 53397 1 . TYR 136 136 53397 1 . SER 137 137 53397 1 . LEU 138 138 53397 1 . ALA 139 139 53397 1 . SER 140 140 53397 1 . HIS 141 141 53397 1 . HIS 142 142 53397 1 . ILE 143 143 53397 1 . PHE 144 144 53397 1 . GLY 145 145 53397 1 . VAL 146 146 53397 1 . ASP 147 147 53397 1 . ASN 148 148 53397 1 . ALA 149 149 53397 1 . ASN 150 150 53397 1 . LYS 151 151 53397 1 . MET 152 152 53397 1 . LEU 153 153 53397 1 . PHE 154 154 53397 1 . SER 155 155 53397 1 . PRO 156 156 53397 1 . LEU 157 157 53397 1 . ASP 158 158 53397 1 . ASN 159 159 53397 1 . ALA 160 160 53397 1 . LYS 161 161 53397 1 . ASN 162 162 53397 1 . GLY 163 163 53397 1 . MET 164 164 53397 1 . LYS 165 165 53397 1 . ILE 166 166 53397 1 . TYR 167 167 53397 1 . LEU 168 168 53397 1 . THR 169 169 53397 1 . ASP 170 170 53397 1 . LYS 171 171 53397 1 . ASN 172 172 53397 1 . LYS 173 173 53397 1 . VAL 174 174 53397 1 . TYR 175 175 53397 1 . THR 176 176 53397 1 . TYR 177 177 53397 1 . GLU 178 178 53397 1 . ILE 179 179 53397 1 . ARG 180 180 53397 1 . GLU 181 181 53397 1 . VAL 182 182 53397 1 . LYS 183 183 53397 1 . ARG 184 184 53397 1 . VAL 185 185 53397 1 . THR 186 186 53397 1 . PRO 187 187 53397 1 . ASP 188 188 53397 1 . ARG 189 189 53397 1 . VAL 190 190 53397 1 . ASP 191 191 53397 1 . GLU 192 192 53397 1 . VAL 193 193 53397 1 . ASP 194 194 53397 1 . ASP 195 195 53397 1 . ARG 196 196 53397 1 . ASP 197 197 53397 1 . GLY 198 198 53397 1 . VAL 199 199 53397 1 . ASN 200 200 53397 1 . GLU 201 201 53397 1 . ILE 202 202 53397 1 . THR 203 203 53397 1 . LEU 204 204 53397 1 . VAL 205 205 53397 1 . THR 206 206 53397 1 . CYS 207 207 53397 1 . GLU 208 208 53397 1 . ASP 209 209 53397 1 . LEU 210 210 53397 1 . ALA 211 211 53397 1 . ALA 212 212 53397 1 . THR 213 213 53397 1 . GLU 214 214 53397 1 . ARG 215 215 53397 1 . ILE 216 216 53397 1 . ILE 217 217 53397 1 . VAL 218 218 53397 1 . LYS 219 219 53397 1 . GLY 220 220 53397 1 . ASP 221 221 53397 1 . LEU 222 222 53397 1 . LYS 223 223 53397 1 . GLU 224 224 53397 1 . THR 225 225 53397 1 . LYS 226 226 53397 1 . ASP 227 227 53397 1 . TYR 228 228 53397 1 . SER 229 229 53397 1 . GLN 230 230 53397 1 . THR 231 231 53397 1 . SER 232 232 53397 1 . ASP 233 233 53397 1 . GLU 234 234 53397 1 . ILE 235 235 53397 1 . LEU 236 236 53397 1 . THR 237 237 53397 1 . ALA 238 238 53397 1 . PHE 239 239 53397 1 . ASN 240 240 53397 1 . GLN 241 241 53397 1 . PRO 242 242 53397 1 . TYR 243 243 53397 1 . LYS 244 244 53397 1 . GLN 245 245 53397 1 . PHE 246 246 53397 1 . TYR 247 247 53397 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 53397 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 1313 organism . 'Streptococcus pneumoniae' 'Streptococcus pneumoniae' . . Bacteria . Streptococcus pneumoniae 39 . . . . . . . . . . . . 53397 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 53397 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Streptococcus pneumoniae' . . . Streptococcus pneumoniae D39 . . plasmid . . pET21 . . . 53397 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53397 _Sample.ID 1 _Sample.Name 'Streptococcus pneumoniae sortase-A' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Streptococcus pneumoniase sortase-A' '[U-13C; U-15N; U-2H]' . . 1 $entity_1 . . 500 . . uM 50 . . . 53397 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 53397 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Streptococcus pneumoniae sortase-A' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.150 . M 53397 1 pH 7 . pH 53397 1 pressure 1 . atm 53397 1 temperature 25 . K 53397 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53397 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version 2.4.2 _Software.DOI . _Software.Details 'better than 3' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53397 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 53397 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 600 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 53397 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53397 1 2 '3D HNCACB' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53397 1 3 HNcoCACB no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53397 1 4 HNcoCA no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53397 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 53397 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Streptococcus pneumoniae sortase-A' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.77 internal indirect . . . . . . 53397 1 H 1 water protons . . . . ppm 4.77 internal direct 1 . . . . . 53397 1 N 15 water protons . . . . ppm 4.77 internal indirect . . . . . . 53397 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 53397 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'streptococcus pneumoniae sortase-A' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D HNCA' . . . 53397 1 2 '3D HNCACB' . . . 53397 1 3 HNcoCACB . . . 53397 1 4 HNcoCA . . . 53397 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 53397 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 82 82 VAL CA C 13 62.4 0.1 . . . . . . . 82 VAL CA . 53397 1 2 . 1 . 1 82 82 VAL N N 15 122.7 0.2 . . . . . . . 82 VAL N . 53397 1 3 . 1 . 1 83 83 LYS CA C 13 56.8 0.1 . . . . . . . 83 LYS CA . 53397 1 4 . 1 . 1 83 83 LYS N N 15 121.3 0.2 . . . . . . . 83 LYS N . 53397 1 5 . 1 . 1 84 84 GLY CA C 13 45.3 0.1 . . . . . . . 84 GLY CA . 53397 1 6 . 1 . 1 84 84 GLY N N 15 109.5 0.2 . . . . . . . 84 GLY N . 53397 1 stop_ save_