data_1808 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 1808 _Entry.Title ; 2D NMR of paramagnetic metalloenzymes: Cyanide-inhibited horseradish peroxidase ; _Entry.Type macromolecule _Entry.Version_type update _Entry.Submission_date 1995-07-31 _Entry.Accession_date 1996-04-12 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination BMRB _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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.Entry_ID 1 Jeffrey 'de Ropp' . S. . 1808 2 Liping Yu . P. . 1808 3 Gerd 'La Mar' . N. . 1808 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 1808 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 11 1808 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 . . . 2008-10-01 . revision BMRB 'Updating non-standard residue' 1808 . . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1808 . . . 1996-04-12 . revision BMRB 'Error corrected in abrreviations given to non-polymers' 1808 . . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1808 . . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 1808 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 1808 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; de Ropp, Jeffrey S., Yu, Liping P., La Mar, Gerd N., "2D NMR of paramagnetic metalloenzymes: Cyanide-inhibited horseradish peroxidase," J. Biomol. NMR 1 (2), 175-190 (1991). ; _Citation.Title '2D NMR of paramagnetic metalloenzymes: Cyanide-inhibited horseradish peroxidase' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 1 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 175 _Citation.Page_last 190 _Citation.Year 1991 _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.Entry_ID _Citation_author.Citation_ID 1 Jeffrey 'de Ropp' . S. . 1808 1 2 Liping Yu . P. . 1808 1 3 Gerd 'La Mar' . N. . 1808 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_peroxidase _Assembly.Sf_category assembly _Assembly.Sf_framecode system_peroxidase _Assembly.Entry_ID 1808 _Assembly.ID 1 _Assembly.Name peroxidase _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic . _Assembly.Thiol_state . _Assembly.Molecular_mass . _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 peroxidase 1 $peroxidase . . . . . . . . . 1808 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID peroxidase system 1808 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_peroxidase _Entity.Sf_category entity _Entity.Sf_framecode peroxidase _Entity.Entry_ID 1808 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name peroxidase _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 ; XXXXXXXXXXXXXXXXXXXX XXXXXXXXXXXXXXXXXRXX FHXXXXXXXXXXXXXXXXXX XXXXXXXXXXXXXXXXXXXX XXXXXXXXXXXXXXXXXXXX XXXXXXXXXXXXXXXXXXXX XXXXXXXXXXXXXXXXXXXX XXXXXXXXXXXXXXXXXXXX XXXXXXXXXHXXXXXXXXXX XXXXYXXXXXXXXXXXXXXX XXXXXXXXXXXXXXXXXXXX XXXXXXXXXXXXXXXXL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 237 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _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_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID peroxidase common 1808 1 stop_ 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 . PCA . 1808 1 2 . X . 1808 1 3 . X . 1808 1 4 . X . 1808 1 5 . X . 1808 1 6 . X . 1808 1 7 . X . 1808 1 8 . X . 1808 1 9 . X . 1808 1 10 . X . 1808 1 11 . X . 1808 1 12 . X . 1808 1 13 . X . 1808 1 14 . X . 1808 1 15 . X . 1808 1 16 . X . 1808 1 17 . X . 1808 1 18 . X . 1808 1 19 . X . 1808 1 20 . X . 1808 1 21 . X . 1808 1 22 . X . 1808 1 23 . X . 1808 1 24 . X . 1808 1 25 . X . 1808 1 26 . X . 1808 1 27 . X . 1808 1 28 . X . 1808 1 29 . X . 1808 1 30 . X . 1808 1 31 . X . 1808 1 32 . X . 1808 1 33 . X . 1808 1 34 . X . 1808 1 35 . X . 1808 1 36 . X . 1808 1 37 . X . 1808 1 38 . ARG . 1808 1 39 . X . 1808 1 40 . X . 1808 1 41 . PHE . 1808 1 42 . HIS . 1808 1 43 . X . 1808 1 44 . X . 1808 1 45 . X . 1808 1 46 . X . 1808 1 47 . X . 1808 1 48 . X . 1808 1 49 . X . 1808 1 50 . X . 1808 1 51 . X . 1808 1 52 . X . 1808 1 53 . X . 1808 1 54 . X . 1808 1 55 . X . 1808 1 56 . X . 1808 1 57 . X . 1808 1 58 . X . 1808 1 59 . X . 1808 1 60 . X . 1808 1 61 . X . 1808 1 62 . X . 1808 1 63 . X . 1808 1 64 . X . 1808 1 65 . X . 1808 1 66 . X . 1808 1 67 . X . 1808 1 68 . X . 1808 1 69 . X . 1808 1 70 . X . 1808 1 71 . X . 1808 1 72 . X . 1808 1 73 . X . 1808 1 74 . X . 1808 1 75 . X . 1808 1 76 . X . 1808 1 77 . X . 1808 1 78 . X . 1808 1 79 . X . 1808 1 80 . X . 1808 1 81 . X . 1808 1 82 . X . 1808 1 83 . X . 1808 1 84 . X . 1808 1 85 . X . 1808 1 86 . X . 1808 1 87 . X . 1808 1 88 . X . 1808 1 89 . X . 1808 1 90 . X . 1808 1 91 . X . 1808 1 92 . X . 1808 1 93 . X . 1808 1 94 . X . 1808 1 95 . X . 1808 1 96 . X . 1808 1 97 . X . 1808 1 98 . X . 1808 1 99 . X . 1808 1 100 . X . 1808 1 101 . X . 1808 1 102 . X . 1808 1 103 . X . 1808 1 104 . X . 1808 1 105 . X . 1808 1 106 . X . 1808 1 107 . X . 1808 1 108 . X . 1808 1 109 . X . 1808 1 110 . X . 1808 1 111 . X . 1808 1 112 . X . 1808 1 113 . X . 1808 1 114 . X . 1808 1 115 . X . 1808 1 116 . X . 1808 1 117 . X . 1808 1 118 . X . 1808 1 119 . X . 1808 1 120 . X . 1808 1 121 . X . 1808 1 122 . X . 1808 1 123 . X . 1808 1 124 . X . 1808 1 125 . X . 1808 1 126 . X . 1808 1 127 . X . 1808 1 128 . X . 1808 1 129 . X . 1808 1 130 . X . 1808 1 131 . X . 1808 1 132 . X . 1808 1 133 . X . 1808 1 134 . X . 1808 1 135 . X . 1808 1 136 . X . 1808 1 137 . X . 1808 1 138 . X . 1808 1 139 . X . 1808 1 140 . X . 1808 1 141 . X . 1808 1 142 . X . 1808 1 143 . X . 1808 1 144 . X . 1808 1 145 . X . 1808 1 146 . X . 1808 1 147 . X . 1808 1 148 . X . 1808 1 149 . X . 1808 1 150 . X . 1808 1 151 . X . 1808 1 152 . X . 1808 1 153 . X . 1808 1 154 . X . 1808 1 155 . X . 1808 1 156 . X . 1808 1 157 . X . 1808 1 158 . X . 1808 1 159 . X . 1808 1 160 . X . 1808 1 161 . X . 1808 1 162 . X . 1808 1 163 . X . 1808 1 164 . X . 1808 1 165 . X . 1808 1 166 . X . 1808 1 167 . X . 1808 1 168 . X . 1808 1 169 . X . 1808 1 170 . HIS . 1808 1 171 . X . 1808 1 172 . X . 1808 1 173 . X . 1808 1 174 . X . 1808 1 175 . X . 1808 1 176 . X . 1808 1 177 . X . 1808 1 178 . X . 1808 1 179 . X . 1808 1 180 . X . 1808 1 181 . X . 1808 1 182 . X . 1808 1 183 . X . 1808 1 184 . X . 1808 1 185 . TYR . 1808 1 186 . X . 1808 1 187 . X . 1808 1 188 . X . 1808 1 189 . X . 1808 1 190 . X . 1808 1 191 . X . 1808 1 192 . X . 1808 1 193 . X . 1808 1 194 . X . 1808 1 195 . X . 1808 1 196 . X . 1808 1 197 . X . 1808 1 198 . X . 1808 1 199 . X . 1808 1 200 . X . 1808 1 201 . X . 1808 1 202 . X . 1808 1 203 . X . 1808 1 204 . X . 1808 1 205 . X . 1808 1 206 . X . 1808 1 207 . X . 1808 1 208 . X . 1808 1 209 . X . 1808 1 210 . X . 1808 1 211 . X . 1808 1 212 . X . 1808 1 213 . X . 1808 1 214 . X . 1808 1 215 . X . 1808 1 216 . X . 1808 1 217 . X . 1808 1 218 . X . 1808 1 219 . X . 1808 1 220 . X . 1808 1 221 . X . 1808 1 222 . X . 1808 1 223 . X . 1808 1 224 . X . 1808 1 225 . X . 1808 1 226 . X . 1808 1 227 . X . 1808 1 228 . X . 1808 1 229 . X . 1808 1 230 . X . 1808 1 231 . X . 1808 1 232 . X . 1808 1 233 . X . 1808 1 234 . X . 1808 1 235 . X . 1808 1 236 . X . 1808 1 237 . LEU . 1808 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 . PCA 1 1 1808 1 . X 2 2 1808 1 . X 3 3 1808 1 . X 4 4 1808 1 . X 5 5 1808 1 . X 6 6 1808 1 . X 7 7 1808 1 . X 8 8 1808 1 . X 9 9 1808 1 . X 10 10 1808 1 . X 11 11 1808 1 . X 12 12 1808 1 . X 13 13 1808 1 . X 14 14 1808 1 . X 15 15 1808 1 . X 16 16 1808 1 . X 17 17 1808 1 . X 18 18 1808 1 . X 19 19 1808 1 . X 20 20 1808 1 . X 21 21 1808 1 . X 22 22 1808 1 . X 23 23 1808 1 . X 24 24 1808 1 . X 25 25 1808 1 . X 26 26 1808 1 . X 27 27 1808 1 . X 28 28 1808 1 . X 29 29 1808 1 . X 30 30 1808 1 . X 31 31 1808 1 . X 32 32 1808 1 . X 33 33 1808 1 . X 34 34 1808 1 . X 35 35 1808 1 . X 36 36 1808 1 . X 37 37 1808 1 . ARG 38 38 1808 1 . X 39 39 1808 1 . X 40 40 1808 1 . PHE 41 41 1808 1 . HIS 42 42 1808 1 . X 43 43 1808 1 . X 44 44 1808 1 . X 45 45 1808 1 . X 46 46 1808 1 . X 47 47 1808 1 . X 48 48 1808 1 . X 49 49 1808 1 . X 50 50 1808 1 . X 51 51 1808 1 . X 52 52 1808 1 . X 53 53 1808 1 . X 54 54 1808 1 . X 55 55 1808 1 . X 56 56 1808 1 . X 57 57 1808 1 . X 58 58 1808 1 . X 59 59 1808 1 . X 60 60 1808 1 . X 61 61 1808 1 . X 62 62 1808 1 . X 63 63 1808 1 . X 64 64 1808 1 . X 65 65 1808 1 . X 66 66 1808 1 . X 67 67 1808 1 . X 68 68 1808 1 . X 69 69 1808 1 . X 70 70 1808 1 . X 71 71 1808 1 . X 72 72 1808 1 . X 73 73 1808 1 . X 74 74 1808 1 . X 75 75 1808 1 . X 76 76 1808 1 . X 77 77 1808 1 . X 78 78 1808 1 . X 79 79 1808 1 . X 80 80 1808 1 . X 81 81 1808 1 . X 82 82 1808 1 . X 83 83 1808 1 . X 84 84 1808 1 . X 85 85 1808 1 . X 86 86 1808 1 . X 87 87 1808 1 . X 88 88 1808 1 . X 89 89 1808 1 . X 90 90 1808 1 . X 91 91 1808 1 . X 92 92 1808 1 . X 93 93 1808 1 . X 94 94 1808 1 . X 95 95 1808 1 . X 96 96 1808 1 . X 97 97 1808 1 . X 98 98 1808 1 . X 99 99 1808 1 . X 100 100 1808 1 . X 101 101 1808 1 . X 102 102 1808 1 . X 103 103 1808 1 . X 104 104 1808 1 . X 105 105 1808 1 . X 106 106 1808 1 . X 107 107 1808 1 . X 108 108 1808 1 . X 109 109 1808 1 . X 110 110 1808 1 . X 111 111 1808 1 . X 112 112 1808 1 . X 113 113 1808 1 . X 114 114 1808 1 . X 115 115 1808 1 . X 116 116 1808 1 . X 117 117 1808 1 . X 118 118 1808 1 . X 119 119 1808 1 . X 120 120 1808 1 . X 121 121 1808 1 . X 122 122 1808 1 . X 123 123 1808 1 . X 124 124 1808 1 . X 125 125 1808 1 . X 126 126 1808 1 . X 127 127 1808 1 . X 128 128 1808 1 . X 129 129 1808 1 . X 130 130 1808 1 . X 131 131 1808 1 . X 132 132 1808 1 . X 133 133 1808 1 . X 134 134 1808 1 . X 135 135 1808 1 . X 136 136 1808 1 . X 137 137 1808 1 . X 138 138 1808 1 . X 139 139 1808 1 . X 140 140 1808 1 . X 141 141 1808 1 . X 142 142 1808 1 . X 143 143 1808 1 . X 144 144 1808 1 . X 145 145 1808 1 . X 146 146 1808 1 . X 147 147 1808 1 . X 148 148 1808 1 . X 149 149 1808 1 . X 150 150 1808 1 . X 151 151 1808 1 . X 152 152 1808 1 . X 153 153 1808 1 . X 154 154 1808 1 . X 155 155 1808 1 . X 156 156 1808 1 . X 157 157 1808 1 . X 158 158 1808 1 . X 159 159 1808 1 . X 160 160 1808 1 . X 161 161 1808 1 . X 162 162 1808 1 . X 163 163 1808 1 . X 164 164 1808 1 . X 165 165 1808 1 . X 166 166 1808 1 . X 167 167 1808 1 . X 168 168 1808 1 . X 169 169 1808 1 . HIS 170 170 1808 1 . X 171 171 1808 1 . X 172 172 1808 1 . X 173 173 1808 1 . X 174 174 1808 1 . X 175 175 1808 1 . X 176 176 1808 1 . X 177 177 1808 1 . X 178 178 1808 1 . X 179 179 1808 1 . X 180 180 1808 1 . X 181 181 1808 1 . X 182 182 1808 1 . X 183 183 1808 1 . X 184 184 1808 1 . TYR 185 185 1808 1 . X 186 186 1808 1 . X 187 187 1808 1 . X 188 188 1808 1 . X 189 189 1808 1 . X 190 190 1808 1 . X 191 191 1808 1 . X 192 192 1808 1 . X 193 193 1808 1 . X 194 194 1808 1 . X 195 195 1808 1 . X 196 196 1808 1 . X 197 197 1808 1 . X 198 198 1808 1 . X 199 199 1808 1 . X 200 200 1808 1 . X 201 201 1808 1 . X 202 202 1808 1 . X 203 203 1808 1 . X 204 204 1808 1 . X 205 205 1808 1 . X 206 206 1808 1 . X 207 207 1808 1 . X 208 208 1808 1 . X 209 209 1808 1 . X 210 210 1808 1 . X 211 211 1808 1 . X 212 212 1808 1 . X 213 213 1808 1 . X 214 214 1808 1 . X 215 215 1808 1 . X 216 216 1808 1 . X 217 217 1808 1 . X 218 218 1808 1 . X 219 219 1808 1 . X 220 220 1808 1 . X 221 221 1808 1 . X 222 222 1808 1 . X 223 223 1808 1 . X 224 224 1808 1 . X 225 225 1808 1 . X 226 226 1808 1 . X 227 227 1808 1 . X 228 228 1808 1 . X 229 229 1808 1 . X 230 230 1808 1 . X 231 231 1808 1 . X 232 232 1808 1 . X 233 233 1808 1 . X 234 234 1808 1 . X 235 235 1808 1 . X 236 236 1808 1 . LEU 237 237 1808 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 1808 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $peroxidase . . . . 'Armoracia rusticana' 'horse radish' . . . . Armoracia rusticana generic . . . . . . . . . . . . . . . . . . . . 1808 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 1808 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $peroxidase . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1808 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PCA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PCA _Chem_comp.Entry_ID 1808 _Chem_comp.ID PCA _Chem_comp.Provenance PDB _Chem_comp.Name 'PYROGLUTAMIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code PCA _Chem_comp.PDB_code PCA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-12-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces PCC _Chem_comp.One_letter_code E _Chem_comp.Three_letter_code PCA _Chem_comp.Number_atoms_all 16 _Chem_comp.Number_atoms_nh 9 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID GLU _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H7 N O3' _Chem_comp.Formula_weight 129.114 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C1CC(=O)NC1C(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 1808 PCA C1CC(=O)N[C@@H]1C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 1808 PCA InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 InChI InChI 1.03 1808 PCA O=C(O)C1NC(=O)CC1 SMILES ACDLabs 10.04 1808 PCA OC(=O)[C@@H]1CCC(=O)N1 SMILES_CANONICAL CACTVS 3.341 1808 PCA OC(=O)[CH]1CCC(=O)N1 SMILES CACTVS 3.341 1808 PCA ODHCTXKNWHHXJC-VKHMYHEASA-N InChIKey InChI 1.03 1808 PCA stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-5-oxopyrrolidine-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 1808 PCA 5-oxo-L-proline 'SYSTEMATIC NAME' ACDLabs 10.04 1808 PCA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 38.821 . 57.719 . 67.990 . 0.713 0.531 -0.633 1 . 1808 PCA CA CA CA CA . C . . S 0 . . . 1 no no . . . . 38.455 . 58.883 . 67.183 . -0.328 0.539 0.400 2 . 1808 PCA CB CB CB CB . C . . N 0 . . . 1 no no . . . . 37.375 . 59.639 . 67.947 . -1.455 -0.368 -0.140 3 . 1808 PCA CG CG CG CG . C . . N 0 . . . 1 no no . . . . 37.746 . 59.312 . 69.375 . -1.232 -0.272 -1.667 4 . 1808 PCA CD CD CD CD . C . . N 0 . . . 1 no no . . . . 38.398 . 57.930 . 69.250 . 0.231 0.082 -1.807 5 . 1808 PCA OE OE OE OE . O . . N 0 . . . 1 no no . . . . 38.575 . 57.133 . 70.197 . 0.876 -0.019 -2.829 6 . 1808 PCA C C C C . C . . N 0 . . . 1 no no . . . . 39.640 . 59.813 . 66.967 . 0.214 -0.015 1.691 7 . 1808 PCA O O O O . O . . N 0 . . . 1 no no . . . . 40.560 . 59.863 . 67.790 . 1.122 -0.812 1.672 8 . 1808 PCA OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 39.626 . 60.540 . 65.853 . -0.311 0.374 2.863 9 . 1808 PCA H H H HN . H . . N 0 . . . 1 no no . . . . 39.309 . 56.868 . 67.709 . 1.631 0.810 -0.489 10 . 1808 PCA HA HA HA HA . H . . N 0 . . . 1 no no . . . . 38.103 . 58.540 . 66.181 . -0.700 1.552 0.552 11 . 1808 PCA HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 37.293 . 60.725 . 67.710 . -1.331 -1.393 0.208 12 . 1808 PCA HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 36.325 . 59.396 . 67.657 . -2.435 0.019 0.136 13 . 1808 PCA HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . 38.375 . 60.080 . 69.881 . -1.439 -1.230 -2.144 14 . 1808 PCA HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . 36.900 . 59.365 . 70.100 . -1.857 0.511 -2.095 15 . 1808 PCA HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 40.365 . 61.120 . 65.718 . 0.036 0.018 3.692 16 . 1808 PCA stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 1808 PCA 2 . SING N CD no N 2 . 1808 PCA 3 . SING N H no N 3 . 1808 PCA 4 . SING CA CB no N 4 . 1808 PCA 5 . SING CA C no N 5 . 1808 PCA 6 . SING CA HA no N 6 . 1808 PCA 7 . SING CB CG no N 7 . 1808 PCA 8 . SING CB HB2 no N 8 . 1808 PCA 9 . SING CB HB3 no N 9 . 1808 PCA 10 . SING CG CD no N 10 . 1808 PCA 11 . SING CG HG2 no N 11 . 1808 PCA 12 . SING CG HG3 no N 12 . 1808 PCA 13 . DOUB CD OE no N 13 . 1808 PCA 14 . DOUB C O no N 14 . 1808 PCA 15 . SING C OXT no N 15 . 1808 PCA 16 . SING OXT HXT no N 16 . 1808 PCA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 1808 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 . save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_condition_set_one _Sample_condition_list.Entry_ID 1808 _Sample_condition_list.ID 1 _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 pH 7 . n/a 1808 1 temperature 323 . K 1808 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_list _NMR_spectrometer.Entry_ID 1808 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'spectrometer information not available' _NMR_spectrometer.Manufacturer unknown _NMR_spectrometer.Model unknown _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 0 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 1808 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 unknown unknown . 0 'spectrometer information not available' . . 1808 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 1808 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 . . . . . . . . . . . . 1 $sample_one . . . 1 $sample_condition_set_one . . . 1 $spectrometer_list . . . . . . . . . . . . . . . . 1808 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_par_set_one _Chem_shift_reference.Entry_ID 1808 _Chem_shift_reference.ID 1 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H . DSS . . . . . ppm 0 . . . . . . 1 $entry_citation . . 1 $entry_citation 1808 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_chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode 'chemical_shift_assignment_data_set_one' _Assigned_chem_shift_list.Entry_ID 1808 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one _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 $sample_one . 1808 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 38 38 ARG HA H 1 5.73 . . 1 . . . . . . . . 1808 1 2 . 1 1 38 38 ARG HB2 H 1 -4.78 . . 1 . . . . . . . . 1808 1 3 . 1 1 38 38 ARG HB3 H 1 -.61 . . 1 . . . . . . . . 1808 1 4 . 1 1 38 38 ARG HG2 H 1 -1.45 . . 1 . . . . . . . . 1808 1 5 . 1 1 38 38 ARG HG3 H 1 .59 . . 1 . . . . . . . . 1808 1 6 . 1 1 38 38 ARG HD2 H 1 -6.44 . . 1 . . . . . . . . 1808 1 7 . 1 1 38 38 ARG HD3 H 1 .93 . . 1 . . . . . . . . 1808 1 8 . 1 1 170 170 HIS H H 1 11.98 . . 1 . . . . . . . . 1808 1 9 . 1 1 170 170 HIS HA H 1 9.34 . . 1 . . . . . . . . 1808 1 10 . 1 1 170 170 HIS HB2 H 1 21.01 . . 1 . . . . . . . . 1808 1 11 . 1 1 170 170 HIS HB3 H 1 13.9 . . 1 . . . . . . . . 1808 1 stop_ save_