data_17718 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17718 _Entry.Title ; Hydrogen Exchange in Unligated and Ligated Straphlococcal Nuclease ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-06-17 _Entry.Accession_date 2011-06-17 _Entry.Last_release_date 2011-06-24 _Entry.Original_release_date 2011-06-24 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.10 _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 . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details ; Measured the exchange kinetics over 70% of 143 backbone amide hydrogens in staphylococcal nuclease H124L. The measurement of hydrogen exchange kinetics provided a basis for interpreting the changes in stability and dynamics afforded by inhibitor binding. ; _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 John Markley . L. . . 17718 2 Stewart Loh . N. . . 17718 3 Kenneth Prehoda . E. . . 17718 4 Jinfeng Wang . . . . 17718 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID H_exch_rates 2 17718 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'H exchange rates' 115 17718 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 . . 2012-01-24 . original BMRB . 17718 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5003 'Entry containing chemical shifts of staphylococcal nuclease H124L.' 17718 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17718 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 11022-8. _Citation.PubMed_ID 8218167 _Citation.Full_citation . _Citation.Title ; Hydrogen exchange in unligated and ligated staphylococcal nuclease ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 32 _Citation.Journal_issue 41 _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 11022 _Citation.Page_last 11028 _Citation.Year 1993 _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 John Markley . L. . . 17718 1 2 Stewart Loh . N. . . 17718 1 3 Kenneth Prehoda . E. . . 17718 1 4 Jinfeng Wang . . . . 17718 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID NMR 17718 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17718 _Assembly.ID 1 _Assembly.Name staph-nucl-H124L _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _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 Staphylococcal_nuclease 1 $Staphylococcal_nuclease A . yes native no no . . "Staphylococcal nuclease H124L in its ternary complex with Ca2+ and thymidine 3',5'-bisphosphate" 17718 1 2 'Calcium ion' 2 $CA B . no native no no . . . 17718 1 3 pdTp 3 $entity_THP C . no native no no . . . 17718 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB CA . . 'solution NMR' . 'ligated ternary complex' . 17718 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Staphylococcal_nuclease _Entity.Sf_category entity _Entity.Sf_framecode Staphylococcal_nuclease _Entity.Entry_ID 17718 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Staphylococcal_nuclease _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 ; ATSTKKLHKEPATLIKAIDG DTVKLMYKGQPMTFRLLLVD TPETKHPKKGVEKYGPEASA FTKKMVENAKKIEVEFDKGQ RTDKYGRGLAYIYADGKMVN EALVRQGLAKVAYVYKPNNT HEQLLRKSEAQAKKEKLNIW SEDNADSGQ ; _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 149 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment staph-nucl-H124L _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_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Useful for studying protein folding' 17718 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 1 ALA . 17718 1 2 2 THR . 17718 1 3 3 SER . 17718 1 4 4 THR . 17718 1 5 5 LYS . 17718 1 6 6 LYS . 17718 1 7 7 LEU . 17718 1 8 8 HIS . 17718 1 9 9 LYS . 17718 1 10 10 GLU . 17718 1 11 11 PRO . 17718 1 12 12 ALA . 17718 1 13 13 THR . 17718 1 14 14 LEU . 17718 1 15 15 ILE . 17718 1 16 16 LYS . 17718 1 17 17 ALA . 17718 1 18 18 ILE . 17718 1 19 19 ASP . 17718 1 20 20 GLY . 17718 1 21 21 ASP . 17718 1 22 22 THR . 17718 1 23 23 VAL . 17718 1 24 24 LYS . 17718 1 25 25 LEU . 17718 1 26 26 MET . 17718 1 27 27 TYR . 17718 1 28 28 LYS . 17718 1 29 29 GLY . 17718 1 30 30 GLN . 17718 1 31 31 PRO . 17718 1 32 32 MET . 17718 1 33 33 THR . 17718 1 34 34 PHE . 17718 1 35 35 ARG . 17718 1 36 36 LEU . 17718 1 37 37 LEU . 17718 1 38 38 LEU . 17718 1 39 39 VAL . 17718 1 40 40 ASP . 17718 1 41 41 THR . 17718 1 42 42 PRO . 17718 1 43 43 GLU . 17718 1 44 44 THR . 17718 1 45 45 LYS . 17718 1 46 46 HIS . 17718 1 47 47 PRO . 17718 1 48 48 LYS . 17718 1 49 49 LYS . 17718 1 50 50 GLY . 17718 1 51 51 VAL . 17718 1 52 52 GLU . 17718 1 53 53 LYS . 17718 1 54 54 TYR . 17718 1 55 55 GLY . 17718 1 56 56 PRO . 17718 1 57 57 GLU . 17718 1 58 58 ALA . 17718 1 59 59 SER . 17718 1 60 60 ALA . 17718 1 61 61 PHE . 17718 1 62 62 THR . 17718 1 63 63 LYS . 17718 1 64 64 LYS . 17718 1 65 65 MET . 17718 1 66 66 VAL . 17718 1 67 67 GLU . 17718 1 68 68 ASN . 17718 1 69 69 ALA . 17718 1 70 70 LYS . 17718 1 71 71 LYS . 17718 1 72 72 ILE . 17718 1 73 73 GLU . 17718 1 74 74 VAL . 17718 1 75 75 GLU . 17718 1 76 76 PHE . 17718 1 77 77 ASP . 17718 1 78 78 LYS . 17718 1 79 79 GLY . 17718 1 80 80 GLN . 17718 1 81 81 ARG . 17718 1 82 82 THR . 17718 1 83 83 ASP . 17718 1 84 84 LYS . 17718 1 85 85 TYR . 17718 1 86 86 GLY . 17718 1 87 87 ARG . 17718 1 88 88 GLY . 17718 1 89 89 LEU . 17718 1 90 90 ALA . 17718 1 91 91 TYR . 17718 1 92 92 ILE . 17718 1 93 93 TYR . 17718 1 94 94 ALA . 17718 1 95 95 ASP . 17718 1 96 96 GLY . 17718 1 97 97 LYS . 17718 1 98 98 MET . 17718 1 99 99 VAL . 17718 1 100 100 ASN . 17718 1 101 101 GLU . 17718 1 102 102 ALA . 17718 1 103 103 LEU . 17718 1 104 104 VAL . 17718 1 105 105 ARG . 17718 1 106 106 GLN . 17718 1 107 107 GLY . 17718 1 108 108 LEU . 17718 1 109 109 ALA . 17718 1 110 110 LYS . 17718 1 111 111 VAL . 17718 1 112 112 ALA . 17718 1 113 113 TYR . 17718 1 114 114 VAL . 17718 1 115 115 TYR . 17718 1 116 116 LYS . 17718 1 117 117 PRO . 17718 1 118 118 ASN . 17718 1 119 119 ASN . 17718 1 120 120 THR . 17718 1 121 121 HIS . 17718 1 122 122 GLU . 17718 1 123 123 GLN . 17718 1 124 124 LEU . 17718 1 125 125 LEU . 17718 1 126 126 ARG . 17718 1 127 127 LYS . 17718 1 128 128 SER . 17718 1 129 129 GLU . 17718 1 130 130 ALA . 17718 1 131 131 GLN . 17718 1 132 132 ALA . 17718 1 133 133 LYS . 17718 1 134 134 LYS . 17718 1 135 135 GLU . 17718 1 136 136 LYS . 17718 1 137 137 LEU . 17718 1 138 138 ASN . 17718 1 139 139 ILE . 17718 1 140 140 TRP . 17718 1 141 141 SER . 17718 1 142 142 GLU . 17718 1 143 143 ASP . 17718 1 144 144 ASN . 17718 1 145 145 ALA . 17718 1 146 146 ASP . 17718 1 147 147 SER . 17718 1 148 148 GLY . 17718 1 149 149 GLN . 17718 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 . ALA 1 1 17718 1 . THR 2 2 17718 1 . SER 3 3 17718 1 . THR 4 4 17718 1 . LYS 5 5 17718 1 . LYS 6 6 17718 1 . LEU 7 7 17718 1 . HIS 8 8 17718 1 . LYS 9 9 17718 1 . GLU 10 10 17718 1 . PRO 11 11 17718 1 . ALA 12 12 17718 1 . THR 13 13 17718 1 . LEU 14 14 17718 1 . ILE 15 15 17718 1 . LYS 16 16 17718 1 . ALA 17 17 17718 1 . ILE 18 18 17718 1 . ASP 19 19 17718 1 . GLY 20 20 17718 1 . ASP 21 21 17718 1 . THR 22 22 17718 1 . VAL 23 23 17718 1 . LYS 24 24 17718 1 . LEU 25 25 17718 1 . MET 26 26 17718 1 . TYR 27 27 17718 1 . LYS 28 28 17718 1 . GLY 29 29 17718 1 . GLN 30 30 17718 1 . PRO 31 31 17718 1 . MET 32 32 17718 1 . THR 33 33 17718 1 . PHE 34 34 17718 1 . ARG 35 35 17718 1 . LEU 36 36 17718 1 . LEU 37 37 17718 1 . LEU 38 38 17718 1 . VAL 39 39 17718 1 . ASP 40 40 17718 1 . THR 41 41 17718 1 . PRO 42 42 17718 1 . GLU 43 43 17718 1 . THR 44 44 17718 1 . LYS 45 45 17718 1 . HIS 46 46 17718 1 . PRO 47 47 17718 1 . LYS 48 48 17718 1 . LYS 49 49 17718 1 . GLY 50 50 17718 1 . VAL 51 51 17718 1 . GLU 52 52 17718 1 . LYS 53 53 17718 1 . TYR 54 54 17718 1 . GLY 55 55 17718 1 . PRO 56 56 17718 1 . GLU 57 57 17718 1 . ALA 58 58 17718 1 . SER 59 59 17718 1 . ALA 60 60 17718 1 . PHE 61 61 17718 1 . THR 62 62 17718 1 . LYS 63 63 17718 1 . LYS 64 64 17718 1 . MET 65 65 17718 1 . VAL 66 66 17718 1 . GLU 67 67 17718 1 . ASN 68 68 17718 1 . ALA 69 69 17718 1 . LYS 70 70 17718 1 . LYS 71 71 17718 1 . ILE 72 72 17718 1 . GLU 73 73 17718 1 . VAL 74 74 17718 1 . GLU 75 75 17718 1 . PHE 76 76 17718 1 . ASP 77 77 17718 1 . LYS 78 78 17718 1 . GLY 79 79 17718 1 . GLN 80 80 17718 1 . ARG 81 81 17718 1 . THR 82 82 17718 1 . ASP 83 83 17718 1 . LYS 84 84 17718 1 . TYR 85 85 17718 1 . GLY 86 86 17718 1 . ARG 87 87 17718 1 . GLY 88 88 17718 1 . LEU 89 89 17718 1 . ALA 90 90 17718 1 . TYR 91 91 17718 1 . ILE 92 92 17718 1 . TYR 93 93 17718 1 . ALA 94 94 17718 1 . ASP 95 95 17718 1 . GLY 96 96 17718 1 . LYS 97 97 17718 1 . MET 98 98 17718 1 . VAL 99 99 17718 1 . ASN 100 100 17718 1 . GLU 101 101 17718 1 . ALA 102 102 17718 1 . LEU 103 103 17718 1 . VAL 104 104 17718 1 . ARG 105 105 17718 1 . GLN 106 106 17718 1 . GLY 107 107 17718 1 . LEU 108 108 17718 1 . ALA 109 109 17718 1 . LYS 110 110 17718 1 . VAL 111 111 17718 1 . ALA 112 112 17718 1 . TYR 113 113 17718 1 . VAL 114 114 17718 1 . TYR 115 115 17718 1 . LYS 116 116 17718 1 . PRO 117 117 17718 1 . ASN 118 118 17718 1 . ASN 119 119 17718 1 . THR 120 120 17718 1 . HIS 121 121 17718 1 . GLU 122 122 17718 1 . GLN 123 123 17718 1 . LEU 124 124 17718 1 . LEU 125 125 17718 1 . ARG 126 126 17718 1 . LYS 127 127 17718 1 . SER 128 128 17718 1 . GLU 129 129 17718 1 . ALA 130 130 17718 1 . GLN 131 131 17718 1 . ALA 132 132 17718 1 . LYS 133 133 17718 1 . LYS 134 134 17718 1 . GLU 135 135 17718 1 . LYS 136 136 17718 1 . LEU 137 137 17718 1 . ASN 138 138 17718 1 . ILE 139 139 17718 1 . TRP 140 140 17718 1 . SER 141 141 17718 1 . GLU 142 142 17718 1 . ASP 143 143 17718 1 . ASN 144 144 17718 1 . ALA 145 145 17718 1 . ASP 146 146 17718 1 . SER 147 147 17718 1 . GLY 148 148 17718 1 . GLN 149 149 17718 1 stop_ save_ save_CA _Entity.Sf_category entity _Entity.Sf_framecode CA _Entity.Entry_ID 17718 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name CA _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID CA _Entity.Nonpolymer_comp_label $chem_comp_CA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _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_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 . CA . 17718 2 stop_ save_ save_entity_THP _Entity.Sf_category entity _Entity.Sf_framecode entity_THP _Entity.Entry_ID 17718 _Entity.ID 3 _Entity.BMRB_code THP _Entity.Name THYMIDINE-3',5'-DIPHOSPHATE _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 THP _Entity.Nonpolymer_comp_label $chem_comp_THP _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 402.188 _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 THYMIDINE-3',5'-DIPHOSPHATE BMRB 17718 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID THYMIDINE-3',5'-DIPHOSPHATE BMRB 17718 3 THP 'Three letter code' 17718 3 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 1 THP $chem_comp_THP 17718 3 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 17718 _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 $Staphylococcal_nuclease . 1280 organism . 'Staphylococcus aureus' 'Staphylococcus aureus' . . Bacteria . Staphylococcus aureus 'V8 strain' . . . . . . . . . . . . 17718 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 17718 _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 $Staphylococcal_nuclease . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . 'modified pTSN2cc' . . . 17718 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CA _Chem_comp.Entry_ID 17718 _Chem_comp.ID CA _Chem_comp.Provenance PDB _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code CA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CA _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 . _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 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Ca _Chem_comp.Formula_weight 40.078 _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 ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Jun 15 15:31:50 2011 ; _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 BHPQYMZQTOCNFJ-UHFFFAOYSA-N InChIKey InChI 1.03 17718 CA InChI=1S/Ca/q+2 InChI InChI 1.03 17718 CA [Ca++] SMILES CACTVS 3.341 17718 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 17718 CA [Ca+2] SMILES ACDLabs 10.04 17718 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 17718 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17718 CA 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 calcium 'SYSTEMATIC NAME' ACDLabs 10.04 17718 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17718 CA 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 CA . CA . . CA . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 17718 CA stop_ save_ save_chem_comp_THP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_THP _Chem_comp.Entry_ID 17718 _Chem_comp.ID THP _Chem_comp.Provenance PDB _Chem_comp.Name THYMIDINE-3',5'-DIPHOSPHATE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code THP _Chem_comp.PDB_code THP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces PTP _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code THP _Chem_comp.Number_atoms_all 41 _Chem_comp.Number_atoms_nh 25 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H16N2O11P2/c1-5-3-12(10(14)11-9(5)13)8-2-6(23-25(18,19)20)7(22-8)4-21-24(15,16)17/h3,6-8H,2,4H2,1H3,(H,11,13,14)(H2,15,16,17)(H2,18,19,20)/t6-,7+,8+/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 . _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 'C10 H16 N2 O11 P2' _Chem_comp.Formula_weight 402.188 _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 1STG _Chem_comp.Processing_site EBI _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 CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 17718 THP CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17718 THP CC1=CN([C@H]2C[C@H](O[P](O)(O)=O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O SMILES_CANONICAL CACTVS 3.341 17718 THP CC1=CN([CH]2C[CH](O[P](O)(O)=O)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O SMILES CACTVS 3.341 17718 THP CSNCBOPUCJOHLS-XLPZGREQSA-N InChIKey InChI 1.03 17718 THP ; InChI=1S/C10H16N2O11P2/c1-5-3-12(10(14)11-9(5)13)8-2-6(23-25(18,19)20)7(22-8)4-21-24(15,16)17/h3,6-8H,2,4H2,1H3,(H,11,13,14)(H2,15,16,17)(H2,18,19,20)/t6-,7+,8+/m0/s1 ; InChI InChI 1.03 17718 THP O=C1NC(=O)N(C=C1C)C2OC(C(OP(=O)(O)O)C2)COP(=O)(O)O SMILES ACDLabs 10.04 17718 THP 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 '[(2R,3S,5R)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-3-phosphonooxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17718 THP "thymidine 3',5'-bis(dihydrogen phosphate)" 'SYSTEMATIC NAME' ACDLabs 10.04 17718 THP 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 P2 P2 P2 P2 . P . . N 0 . . . 1 no no . . . . 6.290 . 13.958 . 20.661 . 2.694 0.181 -3.289 1 . 17718 THP O4P O4P O4P O4P . O . . N 0 . . . 1 no no . . . . 5.063 . 13.885 . 19.838 . 2.796 1.567 -2.780 2 . 17718 THP O5P O5P O5P O5P . O . . N 0 . . . 1 no no . . . . 7.490 . 14.673 . 20.175 . 4.162 -0.358 -3.670 3 . 17718 THP O6P O6P O6P O6P . O . . N 0 . . . 1 no no . . . . 6.701 . 12.473 . 21.063 . 1.757 0.158 -4.598 4 . 17718 THP P1 P1 P1 P1 . P . . N 0 . . . 1 no no . . . . 5.064 . 11.601 . 26.444 . -3.072 0.194 -1.973 5 . 17718 THP O1P O1P O1P O1P . O . . N 0 . . . 1 no no . . . . 4.651 . 11.241 . 27.804 . -2.106 1.046 -2.701 6 . 17718 THP O2P O2P O2P O2P . O . . N 0 . . . 1 no no . . . . 6.411 . 11.514 . 25.849 . -4.201 -0.330 -2.994 7 . 17718 THP O3P O3P O3P O3P . O . . N 0 . . . 1 no no . . . . 4.119 . 10.747 . 25.471 . -3.766 1.050 -0.799 8 . 17718 THP O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . 5.894 . 14.579 . 22.057 . 2.053 -0.761 -2.153 9 . 17718 THP C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . 4.863 . 14.017 . 22.822 . 0.758 -0.233 -1.859 10 . 17718 THP C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . 5.276 . 14.110 . 24.267 . 0.091 -1.088 -0.780 11 . 17718 THP O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . 5.591 . 15.470 . 24.609 . 0.807 -0.985 0.471 12 . 17718 THP C3' C3' C3' C3* . C . . S 0 . . . 1 no no . . . . 4.121 . 13.716 . 25.146 . -1.317 -0.537 -0.441 13 . 17718 THP O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . 4.610 . 13.145 . 26.358 . -2.300 -1.065 -1.333 14 . 17718 THP C2' C2' C2' C2* . C . . N 0 . . . 1 no no . . . . 3.403 . 15.001 . 25.434 . -1.534 -1.067 0.997 15 . 17718 THP C1' C1' C1' C1* . C . . R 0 . . . 1 no no . . . . 4.563 . 15.983 . 25.466 . -0.111 -1.363 1.509 16 . 17718 THP N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 4.016 . 17.276 . 25.022 . 0.154 -0.582 2.719 17 . 17718 THP C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 3.631 . 18.155 . 26.018 . 0.095 0.761 2.671 18 . 17718 THP O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 3.818 . 17.953 . 27.207 . -0.178 1.311 1.623 19 . 17718 THP N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 3.022 . 19.309 . 25.624 . 0.335 1.503 3.768 20 . 17718 THP C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 2.766 . 19.675 . 24.328 . 0.635 0.907 4.940 21 . 17718 THP O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 2.158 . 20.720 . 24.135 . 0.852 1.579 5.933 22 . 17718 THP C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 3.205 . 18.734 . 23.312 . 0.705 -0.504 5.003 23 . 17718 THP C5M C5M C5M C5M . C . . N 0 . . . 1 no no . . . . 3.037 . 19.091 . 21.820 . 1.043 -1.195 6.299 24 . 17718 THP C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 3.806 . 17.577 . 23.684 . 0.460 -1.225 3.888 25 . 17718 THP HOP5 HOP5 HOP5 5HOP . H . . N 0 . . . 0 no no . . . . 8.278 . 14.719 . 20.703 . 4.509 0.232 -4.352 26 . 17718 THP HOP6 HOP6 HOP6 6HOP . H . . N 0 . . . 0 no no . . . . 7.489 . 12.519 . 21.591 . 1.717 -0.760 -4.897 27 . 17718 THP HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . 6.678 . 11.747 . 24.967 . -4.638 0.453 -3.354 28 . 17718 THP HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . 4.386 . 10.980 . 24.589 . -4.386 0.459 -0.351 29 . 17718 THP H5'1 H5'1 H5'1 1H5* . H . . N 0 . . . 0 no no . . . . 3.869 . 14.480 . 22.621 . 0.148 -0.245 -2.762 30 . 17718 THP H5'2 H5'2 H5'2 2H5* . H . . N 0 . . . 0 no no . . . . 4.603 . 12.978 . 22.508 . 0.857 0.791 -1.501 31 . 17718 THP H4' H4' H4' H4* . H . . N 0 . . . 1 no no . . . . 6.157 . 13.443 . 24.414 . 0.029 -2.128 -1.100 32 . 17718 THP H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . 3.456 . 12.960 . 24.665 . -1.323 0.552 -0.458 33 . 17718 THP H2'1 H2'1 H2'1 1H2* . H . . N 0 . . . 0 no no . . . . 2.578 . 15.257 . 24.728 . -2.131 -1.979 0.981 34 . 17718 THP H2'2 H2'2 H2'2 2H2* . H . . N 0 . . . 0 no no . . . . 2.756 . 14.994 . 26.342 . -2.012 -0.308 1.615 35 . 17718 THP H1' H1' H1' H1* . H . . N 0 . . . 1 no no . . . . 5.019 . 16.120 . 26.473 . -0.009 -2.427 1.725 36 . 17718 THP H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 2.733 . 19.952 . 26.360 . 0.288 2.471 3.716 37 . 17718 THP H51 H51 H51 1H5 . H . . N 0 . . . 1 no no . . . . 3.373 . 18.368 . 21.040 . 1.206 -0.448 7.077 38 . 17718 THP H52 H52 H52 2H5 . H . . N 0 . . . 1 no no . . . . 1.966 . 19.342 . 21.633 . 0.219 -1.847 6.589 39 . 17718 THP H53 H53 H53 3H5 . H . . N 0 . . . 1 no no . . . . 3.530 . 20.073 . 21.631 . 1.948 -1.788 6.170 40 . 17718 THP H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 4.125 . 16.876 . 22.893 . 0.505 -2.303 3.918 41 . 17718 THP 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 . DOUB P2 O4P no N 1 . 17718 THP 2 . SING P2 O5P no N 2 . 17718 THP 3 . SING P2 O6P no N 3 . 17718 THP 4 . SING P2 O5' no N 4 . 17718 THP 5 . SING O5P HOP5 no N 5 . 17718 THP 6 . SING O6P HOP6 no N 6 . 17718 THP 7 . DOUB P1 O1P no N 7 . 17718 THP 8 . SING P1 O2P no N 8 . 17718 THP 9 . SING P1 O3P no N 9 . 17718 THP 10 . SING P1 O3' no N 10 . 17718 THP 11 . SING O2P HOP2 no N 11 . 17718 THP 12 . SING O3P HOP3 no N 12 . 17718 THP 13 . SING O5' C5' no N 13 . 17718 THP 14 . SING C5' C4' no N 14 . 17718 THP 15 . SING C5' H5'1 no N 15 . 17718 THP 16 . SING C5' H5'2 no N 16 . 17718 THP 17 . SING C4' O4' no N 17 . 17718 THP 18 . SING C4' C3' no N 18 . 17718 THP 19 . SING C4' H4' no N 19 . 17718 THP 20 . SING O4' C1' no N 20 . 17718 THP 21 . SING C3' O3' no N 21 . 17718 THP 22 . SING C3' C2' no N 22 . 17718 THP 23 . SING C3' H3' no N 23 . 17718 THP 24 . SING C2' C1' no N 24 . 17718 THP 25 . SING C2' H2'1 no N 25 . 17718 THP 26 . SING C2' H2'2 no N 26 . 17718 THP 27 . SING C1' N1 no N 27 . 17718 THP 28 . SING C1' H1' no N 28 . 17718 THP 29 . SING N1 C2 no N 29 . 17718 THP 30 . SING N1 C6 no N 30 . 17718 THP 31 . DOUB C2 O2 no N 31 . 17718 THP 32 . SING C2 N3 no N 32 . 17718 THP 33 . SING N3 C4 no N 33 . 17718 THP 34 . SING N3 H3 no N 34 . 17718 THP 35 . DOUB C4 O4 no N 35 . 17718 THP 36 . SING C4 C5 no N 36 . 17718 THP 37 . SING C5 C5M no N 37 . 17718 THP 38 . DOUB C5 C6 no N 38 . 17718 THP 39 . SING C5M H51 no N 39 . 17718 THP 40 . SING C5M H52 no N 40 . 17718 THP 41 . SING C5M H53 no N 41 . 17718 THP 42 . SING C6 H6 no N 42 . 17718 THP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17718 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 2 _Sample.Solvent_system '100% H2O' _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 Staphylococcal_nuclease 'natural abundance' . . 1 $Staphylococcal_nuclease . . 3.0 . . mM . . . . 17718 1 2 pdTp 'natural abundance' . . 3 $entity_THP . . 9.0 . . mM . . . . 17718 1 3 succinate-d4 'natural abundance' . . . . . . 50 . . mM . . . . 17718 1 4 'Calcium chloride' 'natural abundance' . . 2 $CA . . 18 . . mM . . . . 17718 1 5 H2O 'natural abundance' . . . . . . 100 . . % . . . . 17718 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 17718 _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 5.5 . pH 17718 1 pressure 1 . atm 17718 1 temperature 310 . K 17718 1 stop_ save_ ############################ # Computer software used # ############################ save_Bruker _Software.Sf_category software _Software.Sf_framecode Bruker _Software.Entry_ID 17718 _Software.ID 1 _Software.Name xwinnmr _Software.Version AM500 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bruker . . 17718 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17718 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 17718 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AM _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 17718 _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 Bruker AM . 500 . . . 17718 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 17718 _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 '2D HSMQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17718 1 stop_ save_ ############################# # Hydrogen exchange rates # ############################# save_H_exch_rates_1 _H_exch_rate_list.Sf_category H_exch_rates _H_exch_rate_list.Sf_framecode H_exch_rates_1 _H_exch_rate_list.Entry_ID 17718 _H_exch_rate_list.ID 1 _H_exch_rate_list.Sample_condition_list_ID 1 _H_exch_rate_list.Sample_condition_list_label $sample_conditions_1 _H_exch_rate_list.Val_units h _H_exch_rate_list.Details . _H_exch_rate_list.Text_data_format . _H_exch_rate_list.Text_data . loop_ _H_exch_rate_experiment.Experiment_ID _H_exch_rate_experiment.Experiment_name _H_exch_rate_experiment.Sample_ID _H_exch_rate_experiment.Sample_label _H_exch_rate_experiment.Sample_state _H_exch_rate_experiment.Entry_ID _H_exch_rate_experiment.H_exch_rate_list_ID 1 '2D HSMQC' 1 $sample_1 . 17718 1 stop_ loop_ _H_exch_rate.ID _H_exch_rate.Assembly_atom_ID _H_exch_rate.Entity_assembly_ID _H_exch_rate.Entity_ID _H_exch_rate.Comp_index_ID _H_exch_rate.Seq_ID _H_exch_rate.Comp_ID _H_exch_rate.Atom_ID _H_exch_rate.Atom_type _H_exch_rate.Atom_isotope_number _H_exch_rate.Val _H_exch_rate.Val_min _H_exch_rate.Val_max _H_exch_rate.Val_err _H_exch_rate.Resonance_ID _H_exch_rate.Auth_entity_assembly_ID _H_exch_rate.Auth_seq_ID _H_exch_rate.Auth_comp_ID _H_exch_rate.Auth_atom_ID _H_exch_rate.Entry_ID _H_exch_rate.H_exch_rate_list_ID 1 . 1 1 12 12 ALA H H 1 39.3 . . 9.2 . . 12 A H 17718 1 2 . 1 1 13 13 THR H H 1 8.28 . . 1.1 . . 13 T H 17718 1 3 . 1 1 16 16 LYS H H 1 131 . . 12 . . 16 K H 17718 1 4 . 1 1 21 21 ASP H H 1 13 . . 4 . . 21 D H 17718 1 5 . 1 1 23 23 VAL H H 1 273 . . 47 . . 23 V H 17718 1 6 . 1 1 24 24 LYS H H 1 377 . . 44 . . 24 K H 17718 1 7 . 1 1 25 25 LEU H H 1 386 . . 110 . . 25 L H 17718 1 8 . 1 1 26 26 MET H H 1 679 . . 230 . . 26 M H 17718 1 9 . 1 1 27 27 TYR H H 1 14.3 . . 2.6 . . 27 Y H 17718 1 10 . 1 1 32 32 MET H H 1 125 . . 17 . . 32 M H 17718 1 11 . 1 1 34 34 PHE H H 1 410 . . 95 . . 34 F H 17718 1 12 . 1 1 35 35 ARG H H 1 353 . . 97 . . 35 R H 17718 1 13 . 1 1 37 37 LEU H H 1 279 . . 100 . . 37 L H 17718 1 14 . 1 1 38 38 LEU H H 1 8.12 . . 0.90 . . 38 L H 17718 1 15 . 1 1 39 39 VAL H H 1 690 . . 240 . . 39 V H 17718 1 16 . 1 1 40 40 ASP H H 1 40.6 . . 4.0 . . 40 D H 17718 1 17 . 1 1 61 61 PHE H H 1 35.7 . . 2.7 . . 61 F H 17718 1 18 . 1 1 62 62 THR H H 1 139 . . 13 . . 62 T H 17718 1 19 . 1 1 63 63 LYS H H 1 124 . . 19 . . 63 K H 17718 1 20 . 1 1 64 64 LYS H H 1 203 . . 18 . . 64 K H 17718 1 21 . 1 1 65 65 MET H H 1 90.5 . . 14 . . 65 M H 17718 1 22 . 1 1 66 66 VAL H H 1 406 . . 87 . . 66 V H 17718 1 23 . 1 1 67 67 GLU H H 1 109 . . 9.9 . . 67 E H 17718 1 24 . 1 1 69 69 ALA H H 1 1.29 . . 0.047 . . 69 A H 17718 1 25 . 1 1 71 71 LYS H H 1 1.37 . . 0.40 . . 71 K H 17718 1 26 . 1 1 73 73 GLU H H 1 337 . . 87 . . 73 E H 17718 1 27 . 1 1 74 74 VAL H H 1 263 . . 42 . . 74 V H 17718 1 28 . 1 1 75 75 GLU H H 1 265 . . 87 . . 75 E H 17718 1 29 . 1 1 76 76 PHE H H 1 2.23 . . 0.32 . . 76 F H 17718 1 30 . 1 1 77 77 ASP H H 1 16.2 . . 2.40 . . 77 D H 17718 1 31 . 1 1 78 78 LYS H H 1 1.82 . . 0.19 . . 78 K H 17718 1 32 . 1 1 83 83 ASP H H 1 41.8 . . 6.1 . . 83 D H 17718 1 33 . 1 1 88 88 GLY H H 1 76.9 . . 11 . . 88 G H 17718 1 34 . 1 1 89 89 LEU H H 1 554 . . 390 . . 89 L H 17718 1 35 . 1 1 90 90 ALA H H 1 535 . . 220 . . 90 A H 17718 1 36 . 1 1 91 91 TYR H H 1 763 . . 290 . . 91 Y H 17718 1 37 . 1 1 93 93 TYR H H 1 1100 . . 900 . . 93 Y H 17718 1 38 . 1 1 94 94 ALA H H 1 437 . . 91 . . 94 A H 17718 1 39 . 1 1 97 97 LYS H H 1 58.7 . . 2.6 . . 97 K H 17718 1 40 . 1 1 99 99 VAL H H 1 388 . . 71 . . 99 V H 17718 1 41 . 1 1 100 100 ASN H H 1 244 . . 24 . . 100 N H 17718 1 42 . 1 1 101 101 GLU H H 1 280 . . 44 . . 101 E H 17718 1 43 . 1 1 102 102 ALA H H 1 249 . . 84 . . 102 A H 17718 1 44 . 1 1 103 103 LEU H H 1 298 . . 69 . . 103 L H 17718 1 45 . 1 1 104 104 VAL H H 1 630 . . 170 . . 104 V H 17718 1 46 . 1 1 105 105 ARG H H 1 264 . . 44 . . 105 R H 17718 1 47 . 1 1 106 106 GLN H H 1 209 . . 22 . . 106 Q H 17718 1 48 . 1 1 107 107 GLY H H 1 126 . . 15 . . 107 G H 17718 1 49 . 1 1 108 108 LEU H H 1 148 . . 18 . . 108 L H 17718 1 50 . 1 1 109 109 ALA H H 1 244 . . 53 . . 109 A H 17718 1 51 . 1 1 111 111 VAL H H 1 2.98 . . 0.22 . . 111 V H 17718 1 52 . 1 1 122 122 GLU H H 1 0.95 . . 0.2 . . 122 E H 17718 1 53 . 1 1 125 125 LEU H H 1 122 . . 12 . . 125 L H 17718 1 54 . 1 1 126 126 ARG H H 1 96.7 . . 6.7 . . 126 R H 17718 1 55 . 1 1 127 127 LYS H H 1 2.61 . . 0.20 . . 127 K H 17718 1 56 . 1 1 128 128 SER H H 1 2.43 . . 0.27 . . 128 S H 17718 1 57 . 1 1 129 129 GLU H H 1 115 . . 9.9 . . 129 E H 17718 1 58 . 1 1 130 130 ALA H H 1 95.3 . . 7.5 . . 130 A H 17718 1 59 . 1 1 131 131 GLN H H 1 3.99 . . 0.23 . . 131 Q H 17718 1 60 . 1 1 132 132 ALA H H 1 177 . . 34 . . 132 A H 17718 1 61 . 1 1 133 133 LYS H H 1 151 . . 11 . . 133 K H 17718 1 62 . 1 1 134 134 LYS H H 1 91.9 . . 6.6 . . 134 K H 17718 1 63 . 1 1 135 135 GLU H H 1 21.0 . . 7.3 . . 135 E H 17718 1 64 . 1 1 136 136 LYS H H 1 35.2 . . 4.3 . . 136 K H 17718 1 65 . 1 1 138 138 ASN H H 1 74.6 . . 25 . . 138 N H 17718 1 66 . 1 1 141 141 SER H H 1 8.33 . . 1.5 . . 141 S H 17718 1 stop_ save_ save_H_exch_rates_2 _H_exch_rate_list.Sf_category H_exch_rates _H_exch_rate_list.Sf_framecode H_exch_rates_2 _H_exch_rate_list.Entry_ID 17718 _H_exch_rate_list.ID 2 _H_exch_rate_list.Sample_condition_list_ID 1 _H_exch_rate_list.Sample_condition_list_label $sample_conditions_1 _H_exch_rate_list.Val_units h _H_exch_rate_list.Details . _H_exch_rate_list.Text_data_format . _H_exch_rate_list.Text_data . loop_ _H_exch_rate_experiment.Experiment_ID _H_exch_rate_experiment.Experiment_name _H_exch_rate_experiment.Sample_ID _H_exch_rate_experiment.Sample_label _H_exch_rate_experiment.Sample_state _H_exch_rate_experiment.Entry_ID _H_exch_rate_experiment.H_exch_rate_list_ID 1 '2D HSMQC' 1 $sample_1 . 17718 2 stop_ loop_ _H_exch_rate.ID _H_exch_rate.Assembly_atom_ID _H_exch_rate.Entity_assembly_ID _H_exch_rate.Entity_ID _H_exch_rate.Comp_index_ID _H_exch_rate.Seq_ID _H_exch_rate.Comp_ID _H_exch_rate.Atom_ID _H_exch_rate.Atom_type _H_exch_rate.Atom_isotope_number _H_exch_rate.Val _H_exch_rate.Val_min _H_exch_rate.Val_max _H_exch_rate.Val_err _H_exch_rate.Resonance_ID _H_exch_rate.Auth_entity_assembly_ID _H_exch_rate.Auth_seq_ID _H_exch_rate.Auth_comp_ID _H_exch_rate.Auth_atom_ID _H_exch_rate.Entry_ID _H_exch_rate.H_exch_rate_list_ID 1 . 1 1 12 12 ALA H H 1 3.38 . . 0.32 . . 12 A H 17718 2 2 . 1 1 13 13 THR H H 1 1.72 . . 0.12 . . 13 T H 17718 2 3 . 1 1 15 15 ILE H H 1 15.6 . . 1.8 . . 16 I H 17718 2 4 . 1 1 16 16 LYS H H 1 5.3 . . 0.7 . . 21 K H 17718 2 5 . 1 1 22 22 THR H H 1 9.71 . . 0.88 . . 23 T H 17718 2 6 . 1 1 23 23 VAL H H 1 19.1 . . 1.3 . . 24 V H 17718 2 7 . 1 1 24 24 LYS H H 1 25.0 . . 1.9 . . 25 K H 17718 2 8 . 1 1 25 25 LEU H H 1 23.9 . . 2.3 . . 26 L H 17718 2 9 . 1 1 26 26 MET H H 1 22.0 . . 2.4 . . 27 M H 17718 2 10 . 1 1 27 27 TYR H H 1 4.25 . . 0.63 . . 32 Y H 17718 2 11 . 1 1 30 30 GLN H H 1 4.50 . . 0.51 . . 34 Q H 17718 2 12 . 1 1 34 34 PHE H H 1 16.0 . . 4.3 . . 35 F H 17718 2 13 . 1 1 37 37 LEU H H 1 42.0 . . 7.6 . . 37 L H 17718 2 14 . 1 1 39 39 VAL H H 1 19.4 . . 1.2 . . 38 V H 17718 2 15 . 1 1 61 61 PHE H H 1 2.93 . . 0.26 . . 39 F H 17718 2 16 . 1 1 62 62 THR H H 1 4.40 . . 0.32 . . 40 T H 17718 2 17 . 1 1 64 64 LYS H H 1 5.82 . . 0.27 . . 61 K H 17718 2 18 . 1 1 65 65 MET H H 1 5.89 . . 0.23 . . 62 M H 17718 2 19 . 1 1 66 66 VAL H H 1 17.0 . . 1.1 . . 63 V H 17718 2 20 . 1 1 67 67 GLU H H 1 9.39 . . 0.60 . . 64 E H 17718 2 21 . 1 1 73 73 GLU H H 1 15.7 . . 1.1 . . 65 E H 17718 2 22 . 1 1 74 74 VAL H H 1 27.9 . . 2.7 . . 66 V H 17718 2 23 . 1 1 75 75 GLU H H 1 13.3 . . 1.5 . . 67 E H 17718 2 24 . 1 1 89 89 LEU H H 1 6.75 . . 1.1 . . 69 L H 17718 2 25 . 1 1 90 90 ALA H H 1 14.0 . . 1.8 . . 71 A H 17718 2 26 . 1 1 91 91 TYR H H 1 14.8 . . 1.3 . . 73 Y H 17718 2 27 . 1 1 92 92 ILE H H 1 15.9 . . 1.7 . . 74 I H 17718 2 28 . 1 1 93 93 TYR H H 1 35.6 . . 9.4 . . 75 Y H 17718 2 29 . 1 1 94 94 ALA H H 1 14.1 . . 1.3 . . 76 A H 17718 2 30 . 1 1 99 99 VAL H H 1 19.9 . . 2.0 . . 77 V H 17718 2 31 . 1 1 100 100 ASN H H 1 6.45 . . 0.40 . . 78 N H 17718 2 32 . 1 1 101 101 GLU H H 1 6.88 . . 0.22 . . 83 E H 17718 2 33 . 1 1 104 104 VAL H H 1 48 . . 5.2 . . 88 V H 17718 2 34 . 1 1 105 105 ARG H H 1 3.91 . . 1.3 . . 89 R H 17718 2 35 . 1 1 106 106 GLN H H 1 4.99 . . 0.66 . . 90 Q H 17718 2 36 . 1 1 107 107 GLY H H 1 2.06 . . 0.44 . . 91 G H 17718 2 37 . 1 1 108 108 LEU H H 1 4.47 . . 0.62 . . 93 L H 17718 2 38 . 1 1 109 109 ALA H H 1 5.41 . . 0.51 . . 94 A H 17718 2 39 . 1 1 111 111 VAL H H 1 4.43 . . 0.28 . . 97 V H 17718 2 40 . 1 1 125 125 LEU H H 1 3.75 . . 0.31 . . 99 L H 17718 2 41 . 1 1 126 126 ARG H H 1 2.59 . . 0.044 . . 100 R H 17718 2 42 . 1 1 129 129 GLU H H 1 1.31 . . 0.18 . . 101 E H 17718 2 43 . 1 1 130 130 ALA H H 1 2.53 . . 0.11 . . 102 A H 17718 2 44 . 1 1 131 131 GLN H H 1 1.23 . . 0.11 . . 103 Q H 17718 2 45 . 1 1 132 132 ALA H H 1 2.48 . . 0.27 . . 104 A H 17718 2 46 . 1 1 133 133 LYS H H 1 2.5 . . 0.13 . . 105 K H 17718 2 47 . 1 1 135 135 GLU H H 1 2.92 . . 0.55 . . 106 E H 17718 2 48 . 1 1 136 136 LYS H H 1 2.14 . . 0.29 . . 107 K H 17718 2 49 . 1 1 137 137 LEU H H 1 3.3 . . 0.28 . . 108 L H 17718 2 stop_ save_