data_18685 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18685 _Entry.Title ; Hydogen exchange rate of Adenylate kinase Leu58 amide proton, in complex with Ap5A ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-08-30 _Entry.Accession_date 2012-08-30 _Entry.Last_release_date 2012-10-18 _Entry.Original_release_date 2012-10-18 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Jorgen Aden . . . 18685 2 Abhinav Verma . . . 18685 3 Alexander Schug . . . 18685 4 Magnus Wolf-Watz . . . 18685 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID H_exch_rates 1 18685 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'H exchange rates' 1 18685 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 . . 2012-10-18 2012-08-30 original author . 18685 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18685 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22963267 _Citation.Full_citation . _Citation.Title 'Modulation of a Pre-existing Conformational Equilibrium Tunes Adenylate Kinase Activity.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full 'Journal of the American Chemical Society' _Citation.Journal_volume 134 _Citation.Journal_issue 40 _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 16562 _Citation.Page_last 16570 _Citation.Year 2012 _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 Jorgen Aden . . . 18685 1 2 Abhinav Verma . . . 18685 1 3 Alexander Schug . . . 18685 1 4 Magnus Wolf-Watz . . . 18685 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18685 _Assembly.ID 1 _Assembly.Name 'adenylate kinase' _Assembly.BMRB_code . _Assembly.Number_of_components . _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 'adenylate kinase' 1 $adenylate_kinase A . yes native no no . . . 18685 1 2 Ap5A 2 $entity_AP5 B . no native no no . . . 18685 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_adenylate_kinase _Entity.Sf_category entity _Entity.Sf_framecode adenylate_kinase _Entity.Entry_ID 18685 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name adenylate_kinase _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 ; MRIILLGAPGAGKGTQAQFI MEKYGIPQISTGDMLRAAVK SGSELGKQAKDIMDAGKLVT DELVIALVKERIAQEDCRNG FLLDGFPRTIPQADAMKEAG INVDYVLEFDVPDELIVDRI VGRRVHAPSGRVYHVKFNPP KVEGKDDVTGEELTTRKDDQ EETVRKRLVEYHQMTAPLIG YYSKEAEAGNTKYAKVDGTK PVAEVRADLEKILG ; _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 214 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' _Entity.Src_method . _Entity.Parent_entity_ID . _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 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 18683 . adenylate_kinase . . . . . 100.00 214 100.00 100.00 1.88e-151 . . . . 18685 1 2 no BMRB 18686 . adenylate_kinase . . . . . 100.00 214 99.53 99.53 1.29e-150 . . . . 18685 1 3 no BMRB 18687 . adenylate_kinase . . . . . 100.00 214 100.00 100.00 1.88e-151 . . . . 18685 1 4 no BMRB 19089 . adenylate_kinase_wild_type . . . . . 100.00 214 100.00 100.00 1.88e-151 . . . . 18685 1 5 no BMRB 19090 . adenylate_kinase_wild_type . . . . . 100.00 214 100.00 100.00 1.88e-151 . . . . 18685 1 6 no BMRB 19091 . adenylate_kinase_wild_type . . . . . 100.00 214 100.00 100.00 1.88e-151 . . . . 18685 1 7 no BMRB 19092 . adenylate_kinase_R156K_mutant . . . . . 100.00 214 99.53 100.00 4.93e-151 . . . . 18685 1 8 no BMRB 19093 . adenylate_kinase_R156K_mutant . . . . . 100.00 214 99.53 100.00 4.93e-151 . . . . 18685 1 9 no BMRB 25353 . Kinase . . . . . 100.00 214 99.53 99.53 1.85e-150 . . . . 18685 1 10 no BMRB 25357 . Adenylate_Kinase_Y171W . . . . . 100.00 214 99.53 100.00 3.36e-151 . . . . 18685 1 11 no BMRB 25360 . Adenylate_Kinase_P177A . . . . . 100.00 214 99.53 99.53 1.85e-150 . . . . 18685 1 12 no BMRB 25361 . Adenylate_Kinase_Y171W . . . . . 100.00 214 99.53 100.00 3.36e-151 . . . . 18685 1 13 no BMRB 25362 . Adenylate_Kinase_Y171W . . . . . 100.00 214 99.53 100.00 3.36e-151 . . . . 18685 1 14 no BMRB 4152 . "Adenylate kinase" . . . . . 100.00 214 100.00 100.00 1.88e-151 . . . . 18685 1 15 no BMRB 4193 . "Adenylate kinase" . . . . . 100.00 214 100.00 100.00 1.88e-151 . . . . 18685 1 16 no BMRB 4350 . "Adenylate kinase from E. coli" . . . . . 100.00 214 100.00 100.00 1.88e-151 . . . . 18685 1 17 no PDB 1AKE . "Structure Of The Complex Between Adenylate Kinase From Escherichia Coli And The Inhibitor Ap5a Refined At 1.9 Angstroms Resolut" . . . . . 100.00 214 100.00 100.00 1.88e-151 . . . . 18685 1 18 no PDB 1ANK . "The Closed Conformation Of A Highly Flexible Protein: The Structure Of E. Cloi Adenylate Kinase With Bound Amp And Amppnp" . . . . . 100.00 214 100.00 100.00 1.88e-151 . . . . 18685 1 19 no PDB 1E4V . "Mutant G10v Of Adenylate Kinase From E. Coli, Modified In The Gly-Loop" . . . . . 100.00 214 99.53 99.53 2.77e-150 . . . . 18685 1 20 no PDB 1E4Y . "Mutant P9l Of Adenylate Kinase From E. Coli, Modified In The Gly-Loop" . . . . . 100.00 214 99.07 99.07 4.77e-149 . . . . 18685 1 21 no PDB 2ECK . "Structure Of Phosphotransferase" . . . . . 100.00 214 100.00 100.00 1.88e-151 . . . . 18685 1 22 no PDB 3HPQ . "Crystal Structure Of Wild-Type Adenylate Kinase From E. Coli, In Complex With Ap5a" . . . . . 100.00 214 100.00 100.00 1.88e-151 . . . . 18685 1 23 no PDB 3HPR . "Crystal Structure Of V148g Adenylate Kinase From E. Coli, In Complex With Ap5a" . . . . . 100.00 214 99.53 99.53 2.63e-150 . . . . 18685 1 24 no PDB 3X2S . "Crystal Structure Of Pyrene-conjugated Adenylate Kinase" . . . . . 100.00 214 98.60 98.60 7.97e-149 . . . . 18685 1 25 no PDB 4AKE . "Adenylate Kinase" . . . . . 100.00 214 100.00 100.00 1.88e-151 . . . . 18685 1 26 no PDB 4JZK . "Crystal Structure Of Adenylate Kinase Of E. Coli With Adp/amp Bound" . . . . . 100.00 214 100.00 100.00 1.88e-151 . . . . 18685 1 27 no PDB 4X8H . "Crystal Structure Of E. Coli Adenylate Kinase P177a Mutant" . . . . . 100.00 214 99.53 99.53 1.85e-150 . . . . 18685 1 28 no PDB 4X8L . "Crystal Structure Of E. Coli Adenylate Kinase P177a Mutant In Complex With Inhibitor Ap5a" . . . . . 100.00 214 99.53 99.53 1.85e-150 . . . . 18685 1 29 no PDB 4X8M . "Crystal Structure Of E. Coli Adenylate Kinase Y171w Mutant" . . . . . 100.00 214 99.53 100.00 3.36e-151 . . . . 18685 1 30 no PDB 4X8O . "Crystal Structure Of E. Coli Adenylate Kinase Y171w Mutant In Complex With Inhibitor Ap5a" . . . . . 100.00 214 99.53 100.00 3.36e-151 . . . . 18685 1 31 no DBJ BAA14303 . "adenylate kinase [Escherichia coli K-12]" . . . . . 50.00 107 100.00 100.00 1.16e-68 . . . . 18685 1 32 no DBJ BAB33950 . "adenylate kinase [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 214 100.00 100.00 1.88e-151 . . . . 18685 1 33 no DBJ BAE76253 . "adenylate kinase [Escherichia coli str. K12 substr. W3110]" . . . . . 100.00 214 100.00 100.00 1.88e-151 . . . . 18685 1 34 no DBJ BAG76023 . "adenylate kinase [Escherichia coli SE11]" . . . . . 100.00 214 100.00 100.00 1.88e-151 . . . . 18685 1 35 no DBJ BAI23848 . "adenylate kinase Adk [Escherichia coli O26:H11 str. 11368]" . . . . . 100.00 214 100.00 100.00 1.88e-151 . . . . 18685 1 36 no EMBL CAA26840 . "unnamed protein product [Escherichia coli]" . . . . . 100.00 214 100.00 100.00 1.88e-151 . . . . 18685 1 37 no EMBL CAF33430 . "adenylate kinase [Escherichia coli]" . . . . . 71.96 154 100.00 100.00 3.99e-106 . . . . 18685 1 38 no EMBL CAF33431 . "adenylate kinase, partial [Escherichia coli]" . . . . . 71.96 154 100.00 100.00 3.99e-106 . . . . 18685 1 39 no EMBL CAF33432 . "adenylate kinase, partial [Escherichia coli]" . . . . . 71.96 154 100.00 100.00 3.99e-106 . . . . 18685 1 40 no EMBL CAF33433 . "adenylate kinase, partial [Escherichia coli]" . . . . . 71.96 154 100.00 100.00 3.99e-106 . . . . 18685 1 41 no GB AAA23461 . "adk ORF [Escherichia coli]" . . . . . 100.00 214 100.00 100.00 1.88e-151 . . . . 18685 1 42 no GB AAB40228 . "adenylate kinase [Escherichia coli]" . . . . . 100.00 233 100.00 100.00 6.36e-152 . . . . 18685 1 43 no GB AAC73576 . "adenylate kinase [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 214 100.00 100.00 1.88e-151 . . . . 18685 1 44 no GB AAG54823 . "adenylate kinase activity; pleiotropic effects on glycerol-3-phosphate acyltransferase activity [Escherichia coli O157:H7 str. " . . . . . 100.00 214 100.00 100.00 1.88e-151 . . . . 18685 1 45 no GB AAM94352 . "adenylate kinase [Escherichia coli]" . . . . . 79.91 171 100.00 100.00 1.34e-119 . . . . 18685 1 46 no REF NP_308554 . "adenylate kinase [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 214 100.00 100.00 1.88e-151 . . . . 18685 1 47 no REF NP_415007 . "adenylate kinase [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 214 100.00 100.00 1.88e-151 . . . . 18685 1 48 no REF NP_706367 . "adenylate kinase [Shigella flexneri 2a str. 301]" . . . . . 100.00 214 99.53 99.53 1.75e-150 . . . . 18685 1 49 no REF WP_001220233 . "MULTISPECIES: adenylate kinase [Proteobacteria]" . . . . . 100.00 214 100.00 100.00 1.88e-151 . . . . 18685 1 50 no REF WP_001220235 . "adenylate kinase [Shigella flexneri]" . . . . . 100.00 214 99.53 99.53 1.75e-150 . . . . 18685 1 51 no SP A7ZIN4 . "RecName: Full=Adenylate kinase; Short=AK; AltName: Full=ATP-AMP transphosphorylase; AltName: Full=ATP:AMP phosphotransferase; A" . . . . . 100.00 214 100.00 100.00 1.88e-151 . . . . 18685 1 52 no SP A7ZXD2 . "RecName: Full=Adenylate kinase; Short=AK; AltName: Full=ATP-AMP transphosphorylase; AltName: Full=ATP:AMP phosphotransferase; A" . . . . . 100.00 214 100.00 100.00 1.88e-151 . . . . 18685 1 53 no SP B1IZC0 . "RecName: Full=Adenylate kinase; Short=AK; AltName: Full=ATP-AMP transphosphorylase; AltName: Full=ATP:AMP phosphotransferase; A" . . . . . 100.00 214 100.00 100.00 1.88e-151 . . . . 18685 1 54 no SP B1LJN2 . "RecName: Full=Adenylate kinase; Short=AK; AltName: Full=ATP-AMP transphosphorylase; AltName: Full=ATP:AMP phosphotransferase; A" . . . . . 100.00 214 100.00 100.00 1.88e-151 . . . . 18685 1 55 no SP B1XFR1 . "RecName: Full=Adenylate kinase; Short=AK; AltName: Full=ATP-AMP transphosphorylase; AltName: Full=ATP:AMP phosphotransferase; A" . . . . . 100.00 214 100.00 100.00 1.88e-151 . . . . 18685 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 . MET . 18685 1 2 . ARG . 18685 1 3 . ILE . 18685 1 4 . ILE . 18685 1 5 . LEU . 18685 1 6 . LEU . 18685 1 7 . GLY . 18685 1 8 . ALA . 18685 1 9 . PRO . 18685 1 10 . GLY . 18685 1 11 . ALA . 18685 1 12 . GLY . 18685 1 13 . LYS . 18685 1 14 . GLY . 18685 1 15 . THR . 18685 1 16 . GLN . 18685 1 17 . ALA . 18685 1 18 . GLN . 18685 1 19 . PHE . 18685 1 20 . ILE . 18685 1 21 . MET . 18685 1 22 . GLU . 18685 1 23 . LYS . 18685 1 24 . TYR . 18685 1 25 . GLY . 18685 1 26 . ILE . 18685 1 27 . PRO . 18685 1 28 . GLN . 18685 1 29 . ILE . 18685 1 30 . SER . 18685 1 31 . THR . 18685 1 32 . GLY . 18685 1 33 . ASP . 18685 1 34 . MET . 18685 1 35 . LEU . 18685 1 36 . ARG . 18685 1 37 . ALA . 18685 1 38 . ALA . 18685 1 39 . VAL . 18685 1 40 . LYS . 18685 1 41 . SER . 18685 1 42 . GLY . 18685 1 43 . SER . 18685 1 44 . GLU . 18685 1 45 . LEU . 18685 1 46 . GLY . 18685 1 47 . LYS . 18685 1 48 . GLN . 18685 1 49 . ALA . 18685 1 50 . LYS . 18685 1 51 . ASP . 18685 1 52 . ILE . 18685 1 53 . MET . 18685 1 54 . ASP . 18685 1 55 . ALA . 18685 1 56 . GLY . 18685 1 57 . LYS . 18685 1 58 . LEU . 18685 1 59 . VAL . 18685 1 60 . THR . 18685 1 61 . ASP . 18685 1 62 . GLU . 18685 1 63 . LEU . 18685 1 64 . VAL . 18685 1 65 . ILE . 18685 1 66 . ALA . 18685 1 67 . LEU . 18685 1 68 . VAL . 18685 1 69 . LYS . 18685 1 70 . GLU . 18685 1 71 . ARG . 18685 1 72 . ILE . 18685 1 73 . ALA . 18685 1 74 . GLN . 18685 1 75 . GLU . 18685 1 76 . ASP . 18685 1 77 . CYS . 18685 1 78 . ARG . 18685 1 79 . ASN . 18685 1 80 . GLY . 18685 1 81 . PHE . 18685 1 82 . LEU . 18685 1 83 . LEU . 18685 1 84 . ASP . 18685 1 85 . GLY . 18685 1 86 . PHE . 18685 1 87 . PRO . 18685 1 88 . ARG . 18685 1 89 . THR . 18685 1 90 . ILE . 18685 1 91 . PRO . 18685 1 92 . GLN . 18685 1 93 . ALA . 18685 1 94 . ASP . 18685 1 95 . ALA . 18685 1 96 . MET . 18685 1 97 . LYS . 18685 1 98 . GLU . 18685 1 99 . ALA . 18685 1 100 . GLY . 18685 1 101 . ILE . 18685 1 102 . ASN . 18685 1 103 . VAL . 18685 1 104 . ASP . 18685 1 105 . TYR . 18685 1 106 . VAL . 18685 1 107 . LEU . 18685 1 108 . GLU . 18685 1 109 . PHE . 18685 1 110 . ASP . 18685 1 111 . VAL . 18685 1 112 . PRO . 18685 1 113 . ASP . 18685 1 114 . GLU . 18685 1 115 . LEU . 18685 1 116 . ILE . 18685 1 117 . VAL . 18685 1 118 . ASP . 18685 1 119 . ARG . 18685 1 120 . ILE . 18685 1 121 . VAL . 18685 1 122 . GLY . 18685 1 123 . ARG . 18685 1 124 . ARG . 18685 1 125 . VAL . 18685 1 126 . HIS . 18685 1 127 . ALA . 18685 1 128 . PRO . 18685 1 129 . SER . 18685 1 130 . GLY . 18685 1 131 . ARG . 18685 1 132 . VAL . 18685 1 133 . TYR . 18685 1 134 . HIS . 18685 1 135 . VAL . 18685 1 136 . LYS . 18685 1 137 . PHE . 18685 1 138 . ASN . 18685 1 139 . PRO . 18685 1 140 . PRO . 18685 1 141 . LYS . 18685 1 142 . VAL . 18685 1 143 . GLU . 18685 1 144 . GLY . 18685 1 145 . LYS . 18685 1 146 . ASP . 18685 1 147 . ASP . 18685 1 148 . VAL . 18685 1 149 . THR . 18685 1 150 . GLY . 18685 1 151 . GLU . 18685 1 152 . GLU . 18685 1 153 . LEU . 18685 1 154 . THR . 18685 1 155 . THR . 18685 1 156 . ARG . 18685 1 157 . LYS . 18685 1 158 . ASP . 18685 1 159 . ASP . 18685 1 160 . GLN . 18685 1 161 . GLU . 18685 1 162 . GLU . 18685 1 163 . THR . 18685 1 164 . VAL . 18685 1 165 . ARG . 18685 1 166 . LYS . 18685 1 167 . ARG . 18685 1 168 . LEU . 18685 1 169 . VAL . 18685 1 170 . GLU . 18685 1 171 . TYR . 18685 1 172 . HIS . 18685 1 173 . GLN . 18685 1 174 . MET . 18685 1 175 . THR . 18685 1 176 . ALA . 18685 1 177 . PRO . 18685 1 178 . LEU . 18685 1 179 . ILE . 18685 1 180 . GLY . 18685 1 181 . TYR . 18685 1 182 . TYR . 18685 1 183 . SER . 18685 1 184 . LYS . 18685 1 185 . GLU . 18685 1 186 . ALA . 18685 1 187 . GLU . 18685 1 188 . ALA . 18685 1 189 . GLY . 18685 1 190 . ASN . 18685 1 191 . THR . 18685 1 192 . LYS . 18685 1 193 . TYR . 18685 1 194 . ALA . 18685 1 195 . LYS . 18685 1 196 . VAL . 18685 1 197 . ASP . 18685 1 198 . GLY . 18685 1 199 . THR . 18685 1 200 . LYS . 18685 1 201 . PRO . 18685 1 202 . VAL . 18685 1 203 . ALA . 18685 1 204 . GLU . 18685 1 205 . VAL . 18685 1 206 . ARG . 18685 1 207 . ALA . 18685 1 208 . ASP . 18685 1 209 . LEU . 18685 1 210 . GLU . 18685 1 211 . LYS . 18685 1 212 . ILE . 18685 1 213 . LEU . 18685 1 214 . GLY . 18685 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 18685 1 . ARG 2 2 18685 1 . ILE 3 3 18685 1 . ILE 4 4 18685 1 . LEU 5 5 18685 1 . LEU 6 6 18685 1 . GLY 7 7 18685 1 . ALA 8 8 18685 1 . PRO 9 9 18685 1 . GLY 10 10 18685 1 . ALA 11 11 18685 1 . GLY 12 12 18685 1 . LYS 13 13 18685 1 . GLY 14 14 18685 1 . THR 15 15 18685 1 . GLN 16 16 18685 1 . ALA 17 17 18685 1 . GLN 18 18 18685 1 . PHE 19 19 18685 1 . ILE 20 20 18685 1 . MET 21 21 18685 1 . GLU 22 22 18685 1 . LYS 23 23 18685 1 . TYR 24 24 18685 1 . GLY 25 25 18685 1 . ILE 26 26 18685 1 . PRO 27 27 18685 1 . GLN 28 28 18685 1 . ILE 29 29 18685 1 . SER 30 30 18685 1 . THR 31 31 18685 1 . GLY 32 32 18685 1 . ASP 33 33 18685 1 . MET 34 34 18685 1 . LEU 35 35 18685 1 . ARG 36 36 18685 1 . ALA 37 37 18685 1 . ALA 38 38 18685 1 . VAL 39 39 18685 1 . LYS 40 40 18685 1 . SER 41 41 18685 1 . GLY 42 42 18685 1 . SER 43 43 18685 1 . GLU 44 44 18685 1 . LEU 45 45 18685 1 . GLY 46 46 18685 1 . LYS 47 47 18685 1 . GLN 48 48 18685 1 . ALA 49 49 18685 1 . LYS 50 50 18685 1 . ASP 51 51 18685 1 . ILE 52 52 18685 1 . MET 53 53 18685 1 . ASP 54 54 18685 1 . ALA 55 55 18685 1 . GLY 56 56 18685 1 . LYS 57 57 18685 1 . LEU 58 58 18685 1 . VAL 59 59 18685 1 . THR 60 60 18685 1 . ASP 61 61 18685 1 . GLU 62 62 18685 1 . LEU 63 63 18685 1 . VAL 64 64 18685 1 . ILE 65 65 18685 1 . ALA 66 66 18685 1 . LEU 67 67 18685 1 . VAL 68 68 18685 1 . LYS 69 69 18685 1 . GLU 70 70 18685 1 . ARG 71 71 18685 1 . ILE 72 72 18685 1 . ALA 73 73 18685 1 . GLN 74 74 18685 1 . GLU 75 75 18685 1 . ASP 76 76 18685 1 . CYS 77 77 18685 1 . ARG 78 78 18685 1 . ASN 79 79 18685 1 . GLY 80 80 18685 1 . PHE 81 81 18685 1 . LEU 82 82 18685 1 . LEU 83 83 18685 1 . ASP 84 84 18685 1 . GLY 85 85 18685 1 . PHE 86 86 18685 1 . PRO 87 87 18685 1 . ARG 88 88 18685 1 . THR 89 89 18685 1 . ILE 90 90 18685 1 . PRO 91 91 18685 1 . GLN 92 92 18685 1 . ALA 93 93 18685 1 . ASP 94 94 18685 1 . ALA 95 95 18685 1 . MET 96 96 18685 1 . LYS 97 97 18685 1 . GLU 98 98 18685 1 . ALA 99 99 18685 1 . GLY 100 100 18685 1 . ILE 101 101 18685 1 . ASN 102 102 18685 1 . VAL 103 103 18685 1 . ASP 104 104 18685 1 . TYR 105 105 18685 1 . VAL 106 106 18685 1 . LEU 107 107 18685 1 . GLU 108 108 18685 1 . PHE 109 109 18685 1 . ASP 110 110 18685 1 . VAL 111 111 18685 1 . PRO 112 112 18685 1 . ASP 113 113 18685 1 . GLU 114 114 18685 1 . LEU 115 115 18685 1 . ILE 116 116 18685 1 . VAL 117 117 18685 1 . ASP 118 118 18685 1 . ARG 119 119 18685 1 . ILE 120 120 18685 1 . VAL 121 121 18685 1 . GLY 122 122 18685 1 . ARG 123 123 18685 1 . ARG 124 124 18685 1 . VAL 125 125 18685 1 . HIS 126 126 18685 1 . ALA 127 127 18685 1 . PRO 128 128 18685 1 . SER 129 129 18685 1 . GLY 130 130 18685 1 . ARG 131 131 18685 1 . VAL 132 132 18685 1 . TYR 133 133 18685 1 . HIS 134 134 18685 1 . VAL 135 135 18685 1 . LYS 136 136 18685 1 . PHE 137 137 18685 1 . ASN 138 138 18685 1 . PRO 139 139 18685 1 . PRO 140 140 18685 1 . LYS 141 141 18685 1 . VAL 142 142 18685 1 . GLU 143 143 18685 1 . GLY 144 144 18685 1 . LYS 145 145 18685 1 . ASP 146 146 18685 1 . ASP 147 147 18685 1 . VAL 148 148 18685 1 . THR 149 149 18685 1 . GLY 150 150 18685 1 . GLU 151 151 18685 1 . GLU 152 152 18685 1 . LEU 153 153 18685 1 . THR 154 154 18685 1 . THR 155 155 18685 1 . ARG 156 156 18685 1 . LYS 157 157 18685 1 . ASP 158 158 18685 1 . ASP 159 159 18685 1 . GLN 160 160 18685 1 . GLU 161 161 18685 1 . GLU 162 162 18685 1 . THR 163 163 18685 1 . VAL 164 164 18685 1 . ARG 165 165 18685 1 . LYS 166 166 18685 1 . ARG 167 167 18685 1 . LEU 168 168 18685 1 . VAL 169 169 18685 1 . GLU 170 170 18685 1 . TYR 171 171 18685 1 . HIS 172 172 18685 1 . GLN 173 173 18685 1 . MET 174 174 18685 1 . THR 175 175 18685 1 . ALA 176 176 18685 1 . PRO 177 177 18685 1 . LEU 178 178 18685 1 . ILE 179 179 18685 1 . GLY 180 180 18685 1 . TYR 181 181 18685 1 . TYR 182 182 18685 1 . SER 183 183 18685 1 . LYS 184 184 18685 1 . GLU 185 185 18685 1 . ALA 186 186 18685 1 . GLU 187 187 18685 1 . ALA 188 188 18685 1 . GLY 189 189 18685 1 . ASN 190 190 18685 1 . THR 191 191 18685 1 . LYS 192 192 18685 1 . TYR 193 193 18685 1 . ALA 194 194 18685 1 . LYS 195 195 18685 1 . VAL 196 196 18685 1 . ASP 197 197 18685 1 . GLY 198 198 18685 1 . THR 199 199 18685 1 . LYS 200 200 18685 1 . PRO 201 201 18685 1 . VAL 202 202 18685 1 . ALA 203 203 18685 1 . GLU 204 204 18685 1 . VAL 205 205 18685 1 . ARG 206 206 18685 1 . ALA 207 207 18685 1 . ASP 208 208 18685 1 . LEU 209 209 18685 1 . GLU 210 210 18685 1 . LYS 211 211 18685 1 . ILE 212 212 18685 1 . LEU 213 213 18685 1 . GLY 214 214 18685 1 stop_ save_ save_entity_AP5 _Entity.Sf_category entity _Entity.Sf_framecode entity_AP5 _Entity.Entry_ID 18685 _Entity.ID 2 _Entity.BMRB_code AP5 _Entity.Name entity_AP5 _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 AP5 _Entity.Nonpolymer_comp_label $chem_comp_AP5 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _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 916.367 _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 BIS(ADENOSINE)-5'-PENTAPHOSPHATE BMRB 18685 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID BIS(ADENOSINE)-5'-PENTAPHOSPHATE BMRB 18685 2 AP5 'Three letter code' 18685 2 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 AP5 $chem_comp_AP5 18685 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 AP5 C1F 18685 2 2 1 AP5 C1J 18685 2 3 1 AP5 C2A 18685 2 4 1 AP5 C2B 18685 2 5 1 AP5 C2F 18685 2 6 1 AP5 C2J 18685 2 7 1 AP5 C3F 18685 2 8 1 AP5 C3J 18685 2 9 1 AP5 C4A 18685 2 10 1 AP5 C4B 18685 2 11 1 AP5 C4F 18685 2 12 1 AP5 C4J 18685 2 13 1 AP5 C5A 18685 2 14 1 AP5 C5B 18685 2 15 1 AP5 C5F 18685 2 16 1 AP5 C5J 18685 2 17 1 AP5 C6A 18685 2 18 1 AP5 C6B 18685 2 19 1 AP5 C8A 18685 2 20 1 AP5 C8B 18685 2 21 1 AP5 H1F 18685 2 22 1 AP5 H1J 18685 2 23 1 AP5 H2A 18685 2 24 1 AP5 H2B 18685 2 25 1 AP5 H2F 18685 2 26 1 AP5 H2J 18685 2 27 1 AP5 H3F 18685 2 28 1 AP5 H3J 18685 2 29 1 AP5 H4F 18685 2 30 1 AP5 H4J 18685 2 31 1 AP5 H51A 18685 2 32 1 AP5 H51B 18685 2 33 1 AP5 H52A 18685 2 34 1 AP5 H52B 18685 2 35 1 AP5 H61A 18685 2 36 1 AP5 H61B 18685 2 37 1 AP5 H62A 18685 2 38 1 AP5 H62B 18685 2 39 1 AP5 H8A 18685 2 40 1 AP5 H8B 18685 2 41 1 AP5 HO2A 18685 2 42 1 AP5 HO2B 18685 2 43 1 AP5 HO3A 18685 2 44 1 AP5 HO3B 18685 2 45 1 AP5 HOA2 18685 2 46 1 AP5 HOB2 18685 2 47 1 AP5 HOD2 18685 2 48 1 AP5 HOE2 18685 2 49 1 AP5 HOG2 18685 2 50 1 AP5 N1A 18685 2 51 1 AP5 N1B 18685 2 52 1 AP5 N3A 18685 2 53 1 AP5 N3B 18685 2 54 1 AP5 N6A 18685 2 55 1 AP5 N6B 18685 2 56 1 AP5 N7A 18685 2 57 1 AP5 N7B 18685 2 58 1 AP5 N9A 18685 2 59 1 AP5 N9B 18685 2 60 1 AP5 O1A 18685 2 61 1 AP5 O1B 18685 2 62 1 AP5 O1D 18685 2 63 1 AP5 O1E 18685 2 64 1 AP5 O1G 18685 2 65 1 AP5 O2A 18685 2 66 1 AP5 O2B 18685 2 67 1 AP5 O2D 18685 2 68 1 AP5 O2E 18685 2 69 1 AP5 O2F 18685 2 70 1 AP5 O2G 18685 2 71 1 AP5 O2J 18685 2 72 1 AP5 O3A 18685 2 73 1 AP5 O3B 18685 2 74 1 AP5 O3D 18685 2 75 1 AP5 O3F 18685 2 76 1 AP5 O3G 18685 2 77 1 AP5 O3J 18685 2 78 1 AP5 O4F 18685 2 79 1 AP5 O4J 18685 2 80 1 AP5 O5F 18685 2 81 1 AP5 O5J 18685 2 82 1 AP5 PA 18685 2 83 1 AP5 PB 18685 2 84 1 AP5 PD 18685 2 85 1 AP5 PE 18685 2 86 1 AP5 PG 18685 2 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 18685 _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 $adenylate_kinase . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 18685 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 18685 _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 $adenylate_kinase . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET . . . . . . 18685 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_AP5 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_AP5 _Chem_comp.Entry_ID 18685 _Chem_comp.ID AP5 _Chem_comp.Provenance PDB _Chem_comp.Name BIS(ADENOSINE)-5'-PENTAPHOSPHATE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code AP5 _Chem_comp.PDB_code AP5 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-04-05 _Chem_comp.Modified_date 2012-04-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code AP5 _Chem_comp.Number_atoms_all 86 _Chem_comp.Number_atoms_nh 57 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C20H29N10O22P5/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(47-19)1-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-2-8-12(32)14(34)20(48-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/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 yes _Chem_comp.Formula 'C20 H29 N10 O22 P5' _Chem_comp.Formula_weight 916.367 _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 1AKE _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 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 18685 AP5 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18685 AP5 InChI=1S/C20H29N10O22P5/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(47-19)1-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-2-8-12(32)14(34)20(48-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 InChI InChI 1.03 18685 AP5 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O SMILES_CANONICAL CACTVS 3.341 18685 AP5 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O SMILES CACTVS 3.341 18685 AP5 OIMACDRJUANHTJ-XPWFQUROSA-N InChIKey InChI 1.03 18685 AP5 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,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl hydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 18685 AP5 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 PA PA PA PA . P . . S 0 . . . 1 no no . . . . 22.201 . 6.089 . 19.452 . -0.998 0.944 5.000 1 . 18685 AP5 O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 22.416 . 6.745 . 18.144 . 0.236 1.740 5.175 2 . 18685 AP5 O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 21.476 . 6.864 . 20.478 . -2.217 1.922 4.613 3 . 18685 AP5 O3A O3A O3A O3A . O . . N 0 . . . 1 no no . . . . 21.770 . 4.549 . 19.290 . -0.780 -0.132 3.823 4 . 18685 AP5 PB PB PB PB . P . . S 0 . . . 1 no no . . . . 20.344 . 3.896 . 18.917 . -0.443 0.700 2.487 5 . 18685 AP5 O1B O1B O1B O1B . O . . N 0 . . . 1 no no . . . . 20.857 . 2.643 . 18.377 . 0.783 1.500 2.701 6 . 18685 AP5 O2B O2B O2B O2B . O . . N 0 . . . 1 no no . . . . 19.561 . 4.700 . 17.951 . -1.671 1.682 2.143 7 . 18685 AP5 O3B O3B O3B O3B . O . . N 0 . . . 1 no no . . . . 19.580 . 3.556 . 20.304 . -0.212 -0.319 1.262 8 . 18685 AP5 PG PG PG PG . P . . N 0 . . . 1 no no . . . . 17.985 . 3.557 . 20.606 . 0.118 0.577 -0.033 9 . 18685 AP5 O1G O1G O1G O1G . O . . N 0 . . . 1 no no . . . . 17.476 . 4.926 . 20.866 . -1.018 1.482 -0.310 10 . 18685 AP5 O2G O2G O2G O2G . O . . N 0 . . . 1 no no . . . . 17.289 . 2.760 . 19.558 . 1.443 1.449 0.242 11 . 18685 AP5 O3G O3G O3G O3G . O . . N 0 . . . 1 no no . . . . 18.082 . 2.680 . 21.967 . 0.362 -0.383 -1.301 12 . 18685 AP5 PD PD PD PD . P . . S 0 . . . 1 no no . . . . 16.945 . 2.326 . 23.101 . 0.686 0.574 -2.554 13 . 18685 AP5 O1D O1D O1D O1D . O . . N 0 . . . 1 no no . . . . 16.975 . 0.838 . 23.248 . -0.460 1.479 -2.793 14 . 18685 AP5 O2D O2D O2D O2D . O . . N 0 . . . 1 no no . . . . 17.317 . 3.050 . 24.336 . 2.001 1.446 -2.237 15 . 18685 AP5 O3D O3D O3D O3D . O . . N 0 . . . 1 no no . . . . 15.397 . 2.495 . 22.602 . 0.942 -0.325 -3.865 16 . 18685 AP5 PE PE PE PE . P . . S 0 . . . 1 no no . . . . 14.541 . 3.700 . 21.938 . 1.258 0.691 -5.073 17 . 18685 AP5 O1E O1E O1E O1E . O . . N 0 . . . 1 no no . . . . 14.837 . 5.089 . 22.338 . 0.103 1.594 -5.273 18 . 18685 AP5 O2E O2E O2E O2E . O . . N 0 . . . 1 no no . . . . 14.021 . 3.514 . 20.557 . 2.564 1.562 -4.713 19 . 18685 AP5 O5F O5F O5F AO5* . O . . N 0 . . . 1 no no . . . . 23.694 . 5.984 . 20.010 . -1.340 0.176 6.373 20 . 18685 AP5 C5F C5F C5F AC5* . C . . N 0 . . . 1 no no . . . . 23.863 . 5.533 . 21.343 . -1.522 1.180 7.373 21 . 18685 AP5 C4F C4F C4F AC4* . C . . R 0 . . . 1 no no . . . . 24.868 . 6.417 . 22.062 . -1.852 0.513 8.710 22 . 18685 AP5 O4F O4F O4F AO4* . O . . N 0 . . . 1 no no . . . . 26.197 . 6.203 . 21.583 . -0.764 -0.337 9.130 23 . 18685 AP5 C3F C3F C3F AC3* . C . . S 0 . . . 1 no no . . . . 24.677 . 7.945 . 21.924 . -1.977 1.574 9.827 24 . 18685 AP5 O3F O3F O3F AO3* . O . . N 0 . . . 1 no no . . . . 25.346 . 8.532 . 23.016 . -3.349 1.898 10.058 25 . 18685 AP5 C2F C2F C2F AC2* . C . . R 0 . . . 1 no no . . . . 25.443 . 8.295 . 20.628 . -1.364 0.886 11.069 26 . 18685 AP5 O2F O2F O2F AO2* . O . . N 0 . . . 1 no no . . . . 26.145 . 9.548 . 20.716 . -2.339 0.767 12.107 27 . 18685 AP5 C1F C1F C1F AC1* . C . . R 0 . . . 1 no no . . . . 26.421 . 7.150 . 20.562 . -0.939 -0.506 10.554 28 . 18685 AP5 N9A N9A N9A AN9 . N . . N 0 . . . 1 yes no . . . . 27.112 . 6.824 . 19.345 . 0.319 -0.919 11.178 29 . 18685 AP5 C8A C8A C8A AC8 . C . . N 0 . . . 1 yes no . . . . 26.489 . 6.695 . 18.135 . 1.574 -0.648 10.719 30 . 18685 AP5 N7A N7A N7A AN7 . N . . N 0 . . . 1 yes no . . . . 27.295 . 6.275 . 17.223 . 2.461 -1.166 11.518 31 . 18685 AP5 C5A C5A C5A AC5 . C . . N 0 . . . 1 yes no . . . . 28.529 . 6.124 . 17.797 . 1.834 -1.796 12.540 32 . 18685 AP5 C6A C6A C6A AC6 . C . . N 0 . . . 1 yes no . . . . 29.735 . 5.649 . 17.285 . 2.262 -2.520 13.665 33 . 18685 AP5 N6A N6A N6A AN6 . N . . N 0 . . . 1 no no . . . . 29.771 . 5.190 . 16.024 . 3.610 -2.701 13.920 34 . 18685 AP5 N1A N1A N1A AN1 . N . . N 0 . . . 1 yes no . . . . 30.793 . 5.669 . 18.130 . 1.342 -3.022 14.483 35 . 18685 AP5 C2A C2A C2A AC2 . C . . N 0 . . . 1 yes no . . . . 30.595 . 6.010 . 19.414 . 0.054 -2.854 14.248 36 . 18685 AP5 N3A N3A N3A AN3 . N . . N 0 . . . 1 yes no . . . . 29.508 . 6.464 . 20.023 . -0.392 -2.188 13.204 37 . 18685 AP5 C4A C4A C4A AC4 . C . . N 0 . . . 1 yes no . . . . 28.440 . 6.487 . 19.168 . 0.452 -1.650 12.331 38 . 18685 AP5 O5J O5J O5J BO5* . O . . N 0 . . . 1 no no . . . . 13.178 . 3.399 . 22.744 . 1.526 -0.144 -6.422 39 . 18685 AP5 C5J C5J C5J BC5* . C . . N 0 . . . 1 no no . . . . 13.096 . 3.370 . 24.177 . 1.799 0.808 -7.451 40 . 18685 AP5 C4J C4J C4J BC4* . C . . R 0 . . . 1 no no . . . . 11.797 . 2.648 . 24.646 . 2.063 0.075 -8.768 41 . 18685 AP5 O4J O4J O4J BO4* . O . . N 0 . . . 1 no no . . . . 10.642 . 3.052 . 23.872 . 0.897 -0.670 -9.155 42 . 18685 AP5 C3J C3J C3J BC3* . C . . S 0 . . . 1 no no . . . . 11.850 . 1.118 . 24.442 . 2.352 1.095 -9.887 43 . 18685 AP5 O3J O3J O3J BO3* . O . . N 0 . . . 1 no no . . . . 12.535 . 0.450 . 25.490 . 3.654 0.888 -10.437 44 . 18685 AP5 C2J C2J C2J BC2* . C . . R 0 . . . 1 no no . . . . 10.402 . 0.698 . 24.318 . 1.260 0.805 -10.951 45 . 18685 AP5 O2J O2J O2J BO2* . O . . N 0 . . . 1 no no . . . . 9.706 . 0.889 . 25.519 . 1.805 0.871 -12.270 46 . 18685 AP5 C1J C1J C1J BC1* . C . . R 0 . . . 1 no no . . . . 10.066 . 1.830 . 23.414 . 0.840 -0.644 -10.598 47 . 18685 AP5 N9B N9B N9B BN9 . N . . N 0 . . . 1 yes no . . . . 9.747 . 1.616 . 22.023 . -0.520 -0.918 -11.065 48 . 18685 AP5 C8B C8B C8B BC8 . C . . N 0 . . . 1 yes no . . . . 10.182 . 2.374 . 20.967 . -1.675 -0.641 -10.395 49 . 18685 AP5 N7B N7B N7B BN7 . N . . N 0 . . . 1 yes no . . . . 9.821 . 1.888 . 19.815 . -2.700 -1.016 -11.102 50 . 18685 AP5 C5B C5B C5B BC5 . C . . N 0 . . . 1 yes no . . . . 9.099 . 0.730 . 20.087 . -2.271 -1.556 -12.268 51 . 18685 AP5 C6B C6B C6B BC6 . C . . N 0 . . . 1 yes no . . . . 8.487 . -0.225 . 19.272 . -2.905 -2.115 -13.391 52 . 18685 AP5 N6B N6B N6B BN6 . N . . N 0 . . . 1 no no . . . . 8.669 . -0.222 . 17.956 . -4.285 -2.198 -13.457 53 . 18685 AP5 N1B N1B N1B BN1 . N . . N 0 . . . 1 yes no . . . . 7.799 . -1.199 . 19.879 . -2.148 -2.563 -14.388 54 . 18685 AP5 C2B C2B C2B BC2 . C . . N 0 . . . 1 yes no . . . . 7.763 . -1.199 . 21.208 . -0.831 -2.488 -14.333 55 . 18685 AP5 N3B N3B N3B BN3 . N . . N 0 . . . 1 yes no . . . . 8.373 . -0.426 . 22.108 . -0.194 -1.973 -13.303 56 . 18685 AP5 C4B C4B C4B BC4 . C . . N 0 . . . 1 yes no . . . . 9.034 . 0.571 . 21.499 . -0.867 -1.495 -12.261 57 . 18685 AP5 HOA2 HOA2 HOA2 2HOA . H . . N 0 . . . 0 no no . . . . 21.337 . 6.442 . 21.318 . -3.000 1.364 4.509 58 . 18685 AP5 HOB2 HOB2 HOB2 2HOB . H . . N 0 . . . 0 no no . . . . 18.720 . 4.315 . 17.731 . -2.448 1.122 2.011 59 . 18685 AP5 HOG2 HOG2 HOG2 2HOG . H . . N 0 . . . 0 no no . . . . 16.355 . 2.760 . 19.734 . 2.159 0.823 0.418 60 . 18685 AP5 HOD2 HOD2 HOD2 2HOD . H . . N 0 . . . 0 no no . . . . 16.660 . 2.845 . 24.991 . 2.723 0.820 -2.088 61 . 18685 AP5 HOE2 HOE2 HOE2 2HOE . H . . N 0 . . . 0 no no . . . . 13.519 . 4.220 . 20.167 . 3.292 0.937 -4.591 62 . 18685 AP5 H51A H51A H51A AH51 . H . . N 0 . . . 0 no no . . . . 22.893 . 5.469 . 21.890 . -2.341 1.838 7.083 63 . 18685 AP5 H52A H52A H52A AH52 . H . . N 0 . . . 0 no no . . . . 24.144 . 4.455 . 21.388 . -0.606 1.762 7.474 64 . 18685 AP5 H4F H4F H4F AH4* . H . . N 0 . . . 1 no no . . . . 24.696 . 6.114 . 23.121 . -2.774 -0.061 8.629 65 . 18685 AP5 H3F H3F H3F AH3* . H . . N 0 . . . 1 no no . . . . 23.613 . 8.280 . 21.898 . -1.412 2.469 9.567 66 . 18685 AP5 HO3A HO3A HO3A AHO3 . H . . N 0 . . . 0 no no . . . . 25.228 . 9.470 . 22.931 . -3.364 2.562 10.762 67 . 18685 AP5 H2F H2F H2F AH2* . H . . N 0 . . . 1 no no . . . . 24.778 . 8.414 . 19.740 . -0.496 1.441 11.424 68 . 18685 AP5 HO2A HO2A HO2A AHO2 . H . . N 0 . . . 0 no no . . . . 26.615 . 9.763 . 19.919 . -2.607 1.666 12.343 69 . 18685 AP5 H1F H1F H1F AH1* . H . . N 0 . . . 1 no no . . . . 27.422 . 7.575 . 20.805 . -1.720 -1.239 10.755 70 . 18685 AP5 H8A H8A H8A AH8 . H . . N 0 . . . 1 no no . . . . 25.430 . 6.910 . 17.914 . 1.798 -0.086 9.824 71 . 18685 AP5 H61A H61A H61A AH61 . H . . N 0 . . . 0 no no . . . . 30.653 . 4.842 . 15.649 . 3.893 -3.200 14.703 72 . 18685 AP5 H62A H62A H62A AH62 . H . . N 0 . . . 0 no no . . . . 29.411 . 5.913 . 15.400 . 4.272 -2.333 13.314 73 . 18685 AP5 H2A H2A H2A AH2 . H . . N 0 . . . 1 no no . . . . 31.469 . 5.898 . 20.077 . -0.659 -3.279 14.938 74 . 18685 AP5 H51B H51B H51B BH51 . H . . N 0 . . . 0 no no . . . . 14.006 . 2.915 . 24.632 . 0.941 1.470 -7.570 75 . 18685 AP5 H52B H52B H52B BH52 . H . . N 0 . . . 0 no no . . . . 13.179 . 4.392 . 24.614 . 2.676 1.395 -7.180 76 . 18685 AP5 H4J H4J H4J BH4* . H . . N 0 . . . 1 no no . . . . 11.718 . 2.924 . 25.723 . 2.912 -0.598 -8.653 77 . 18685 AP5 H3J H3J H3J BH3* . H . . N 0 . . . 1 no no . . . . 12.435 . 0.839 . 23.534 . 2.255 2.112 -9.509 78 . 18685 AP5 HO3B HO3B HO3B BHO3 . H . . N 0 . . . 0 no no . . . . 12.567 . -0.491 . 25.364 . 3.751 1.514 -11.169 79 . 18685 AP5 H2J H2J H2J BH2* . H . . N 0 . . . 1 no no . . . . 10.191 . -0.355 . 24.021 . 0.420 1.491 -10.844 80 . 18685 AP5 HO2B HO2B HO2B BHO2 . H . . N 0 . . . 0 no no . . . . 8.796 . 0.625 . 25.441 . 2.046 1.795 -12.427 81 . 18685 AP5 H1J H1J H1J BH1* . H . . N 0 . . . 1 no no . . . . 8.964 . 1.972 . 23.508 . 1.542 -1.361 -11.023 82 . 18685 AP5 H8B H8B H8B BH8 . H . . N 0 . . . 1 no no . . . . 10.775 . 3.301 . 21.038 . -1.729 -0.178 -9.421 83 . 18685 AP5 H61B H61B H61B BH61 . H . . N 0 . . . 0 no no . . . . 8.222 . -0.919 . 17.360 . -4.710 -2.586 -14.238 84 . 18685 AP5 H62B H62B H62B BH62 . H . . N 0 . . . 0 no no . . . . 9.672 . -0.248 . 17.775 . -4.826 -1.868 -12.723 85 . 18685 AP5 H2B H2B H2B BH2 . H . . N 0 . . . 1 no no . . . . 7.112 . -1.977 . 21.640 . -0.254 -2.864 -15.165 86 . 18685 AP5 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 PA O1A no N 1 . 18685 AP5 2 . SING PA O2A no N 2 . 18685 AP5 3 . SING PA O3A no N 3 . 18685 AP5 4 . SING PA O5F no N 4 . 18685 AP5 5 . SING O2A HOA2 no N 5 . 18685 AP5 6 . SING O3A PB no N 6 . 18685 AP5 7 . DOUB PB O1B no N 7 . 18685 AP5 8 . SING PB O2B no N 8 . 18685 AP5 9 . SING PB O3B no N 9 . 18685 AP5 10 . SING O2B HOB2 no N 10 . 18685 AP5 11 . SING O3B PG no N 11 . 18685 AP5 12 . DOUB PG O1G no N 12 . 18685 AP5 13 . SING PG O2G no N 13 . 18685 AP5 14 . SING PG O3G no N 14 . 18685 AP5 15 . SING O2G HOG2 no N 15 . 18685 AP5 16 . SING O3G PD no N 16 . 18685 AP5 17 . DOUB PD O1D no N 17 . 18685 AP5 18 . SING PD O2D no N 18 . 18685 AP5 19 . SING PD O3D no N 19 . 18685 AP5 20 . SING O2D HOD2 no N 20 . 18685 AP5 21 . SING O3D PE no N 21 . 18685 AP5 22 . DOUB PE O1E no N 22 . 18685 AP5 23 . SING PE O2E no N 23 . 18685 AP5 24 . SING PE O5J no N 24 . 18685 AP5 25 . SING O2E HOE2 no N 25 . 18685 AP5 26 . SING O5F C5F no N 26 . 18685 AP5 27 . SING C5F C4F no N 27 . 18685 AP5 28 . SING C5F H51A no N 28 . 18685 AP5 29 . SING C5F H52A no N 29 . 18685 AP5 30 . SING C4F O4F no N 30 . 18685 AP5 31 . SING C4F C3F no N 31 . 18685 AP5 32 . SING C4F H4F no N 32 . 18685 AP5 33 . SING O4F C1F no N 33 . 18685 AP5 34 . SING C3F O3F no N 34 . 18685 AP5 35 . SING C3F C2F no N 35 . 18685 AP5 36 . SING C3F H3F no N 36 . 18685 AP5 37 . SING O3F HO3A no N 37 . 18685 AP5 38 . SING C2F O2F no N 38 . 18685 AP5 39 . SING C2F C1F no N 39 . 18685 AP5 40 . SING C2F H2F no N 40 . 18685 AP5 41 . SING O2F HO2A no N 41 . 18685 AP5 42 . SING C1F N9A no N 42 . 18685 AP5 43 . SING C1F H1F no N 43 . 18685 AP5 44 . SING N9A C8A yes N 44 . 18685 AP5 45 . SING N9A C4A yes N 45 . 18685 AP5 46 . DOUB C8A N7A yes N 46 . 18685 AP5 47 . SING C8A H8A no N 47 . 18685 AP5 48 . SING N7A C5A yes N 48 . 18685 AP5 49 . SING C5A C6A yes N 49 . 18685 AP5 50 . DOUB C5A C4A yes N 50 . 18685 AP5 51 . SING C6A N6A no N 51 . 18685 AP5 52 . DOUB C6A N1A yes N 52 . 18685 AP5 53 . SING N6A H61A no N 53 . 18685 AP5 54 . SING N6A H62A no N 54 . 18685 AP5 55 . SING N1A C2A yes N 55 . 18685 AP5 56 . DOUB C2A N3A yes N 56 . 18685 AP5 57 . SING C2A H2A no N 57 . 18685 AP5 58 . SING N3A C4A yes N 58 . 18685 AP5 59 . SING O5J C5J no N 59 . 18685 AP5 60 . SING C5J C4J no N 60 . 18685 AP5 61 . SING C5J H51B no N 61 . 18685 AP5 62 . SING C5J H52B no N 62 . 18685 AP5 63 . SING C4J O4J no N 63 . 18685 AP5 64 . SING C4J C3J no N 64 . 18685 AP5 65 . SING C4J H4J no N 65 . 18685 AP5 66 . SING O4J C1J no N 66 . 18685 AP5 67 . SING C3J O3J no N 67 . 18685 AP5 68 . SING C3J C2J no N 68 . 18685 AP5 69 . SING C3J H3J no N 69 . 18685 AP5 70 . SING O3J HO3B no N 70 . 18685 AP5 71 . SING C2J O2J no N 71 . 18685 AP5 72 . SING C2J C1J no N 72 . 18685 AP5 73 . SING C2J H2J no N 73 . 18685 AP5 74 . SING O2J HO2B no N 74 . 18685 AP5 75 . SING C1J N9B no N 75 . 18685 AP5 76 . SING C1J H1J no N 76 . 18685 AP5 77 . SING N9B C8B yes N 77 . 18685 AP5 78 . SING N9B C4B yes N 78 . 18685 AP5 79 . DOUB C8B N7B yes N 79 . 18685 AP5 80 . SING C8B H8B no N 80 . 18685 AP5 81 . SING N7B C5B yes N 81 . 18685 AP5 82 . SING C5B C6B yes N 82 . 18685 AP5 83 . DOUB C5B C4B yes N 83 . 18685 AP5 84 . SING C6B N6B no N 84 . 18685 AP5 85 . DOUB C6B N1B yes N 85 . 18685 AP5 86 . SING N6B H61B no N 86 . 18685 AP5 87 . SING N6B H62B no N 87 . 18685 AP5 88 . SING N1B C2B yes N 88 . 18685 AP5 89 . DOUB C2B N3B yes N 89 . 18685 AP5 90 . SING C2B H2B no N 90 . 18685 AP5 91 . SING N3B C4B yes N 91 . 18685 AP5 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18685 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 'adenylate kinase' '[U-100% 15N]' . . 1 $adenylate_kinase . . 1 . . mM . . . . 18685 1 2 Ap5A 'natural abundance' . . 2 $entity_AP5 . . 2.5 . . mM . . . . 18685 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 18685 _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 6.4 . pH 18685 1 pressure 1 . atm 18685 1 temperature 273 . K 18685 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18685 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18685 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18685 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 18685 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 18685 _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 DRX . 600 . . . 18685 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 18685 _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 1H-15N HSQC' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18685 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 18685 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $NMRPipe _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ ######################## # Kinetic parameters # ######################## ############################# # Hydrogen exchange rates # ############################# save_H_exch_rate_list_1 _H_exch_rate_list.Sf_category H_exch_rates _H_exch_rate_list.Sf_framecode H_exch_rate_list_1 _H_exch_rate_list.Entry_ID 18685 _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 min-1 _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 1H-15N HSQC' . . . 18685 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 58 58 LEU H H 1 0.0159 . . . . . . . . 18685 1 stop_ save_