data_52235 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52235 _Entry.Title ; DNP ssNMR data of E.coli DHFR ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-12-06 _Entry.Accession_date 2023-12-06 _Entry.Last_release_date 2023-12-07 _Entry.Original_release_date 2023-12-07 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solid-state _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'DNP ssNMR data of selectively labeled E.coli DHFR at cryogenic temperature' _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 Xu Yi . . . . 52235 2 Ann McDermott . . . . 52235 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 . . 2024-01-06 . original BMRB . 52235 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52235 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Contribution of protein conformational heterogeneity to NMR lineshapes at cryogenic temperatures ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _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 Xu Yi . . . . 52235 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52235 _Assembly.ID 1 _Assembly.Name 'E.coli DHFR with Trimethoprim' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states yes _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange yes _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 'E.coli DHFR' 1 $entity_1 . . yes native yes yes . . . 52235 1 2 Trimethoprim 2 $entity_TOP . . no native yes yes . . . 52235 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52235 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MISLIAALAVDRVIGMENAM PWNLPADLAWFKRNTLNKPV IMGRHTWESIGRPLPGRKNI ILSSQPGTDDRVTWVKSVDE AIAACGDVPEIMVIGGGRVY EQFLPKAQKLYLTHIDAEVE GDTHFPDYEPDDWESVFSEF HDADAQNSHSYCFEILERR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites yes _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 159 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state unknown _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_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 . 52235 1 2 . ILE . 52235 1 3 . SER . 52235 1 4 . LEU . 52235 1 5 . ILE . 52235 1 6 . ALA . 52235 1 7 . ALA . 52235 1 8 . LEU . 52235 1 9 . ALA . 52235 1 10 . VAL . 52235 1 11 . ASP . 52235 1 12 . ARG . 52235 1 13 . VAL . 52235 1 14 . ILE . 52235 1 15 . GLY . 52235 1 16 . MET . 52235 1 17 . GLU . 52235 1 18 . ASN . 52235 1 19 . ALA . 52235 1 20 . MET . 52235 1 21 . PRO . 52235 1 22 . TRP . 52235 1 23 . ASN . 52235 1 24 . LEU . 52235 1 25 . PRO . 52235 1 26 . ALA . 52235 1 27 . ASP . 52235 1 28 . LEU . 52235 1 29 . ALA . 52235 1 30 . TRP . 52235 1 31 . PHE . 52235 1 32 . LYS . 52235 1 33 . ARG . 52235 1 34 . ASN . 52235 1 35 . THR . 52235 1 36 . LEU . 52235 1 37 . ASN . 52235 1 38 . LYS . 52235 1 39 . PRO . 52235 1 40 . VAL . 52235 1 41 . ILE . 52235 1 42 . MET . 52235 1 43 . GLY . 52235 1 44 . ARG . 52235 1 45 . HIS . 52235 1 46 . THR . 52235 1 47 . TRP . 52235 1 48 . GLU . 52235 1 49 . SER . 52235 1 50 . ILE . 52235 1 51 . GLY . 52235 1 52 . ARG . 52235 1 53 . PRO . 52235 1 54 . LEU . 52235 1 55 . PRO . 52235 1 56 . GLY . 52235 1 57 . ARG . 52235 1 58 . LYS . 52235 1 59 . ASN . 52235 1 60 . ILE . 52235 1 61 . ILE . 52235 1 62 . LEU . 52235 1 63 . SER . 52235 1 64 . SER . 52235 1 65 . GLN . 52235 1 66 . PRO . 52235 1 67 . GLY . 52235 1 68 . THR . 52235 1 69 . ASP . 52235 1 70 . ASP . 52235 1 71 . ARG . 52235 1 72 . VAL . 52235 1 73 . THR . 52235 1 74 . TRP . 52235 1 75 . VAL . 52235 1 76 . LYS . 52235 1 77 . SER . 52235 1 78 . VAL . 52235 1 79 . ASP . 52235 1 80 . GLU . 52235 1 81 . ALA . 52235 1 82 . ILE . 52235 1 83 . ALA . 52235 1 84 . ALA . 52235 1 85 . CYS . 52235 1 86 . GLY . 52235 1 87 . ASP . 52235 1 88 . VAL . 52235 1 89 . PRO . 52235 1 90 . GLU . 52235 1 91 . ILE . 52235 1 92 . MET . 52235 1 93 . VAL . 52235 1 94 . ILE . 52235 1 95 . GLY . 52235 1 96 . GLY . 52235 1 97 . GLY . 52235 1 98 . ARG . 52235 1 99 . VAL . 52235 1 100 . TYR . 52235 1 101 . GLU . 52235 1 102 . GLN . 52235 1 103 . PHE . 52235 1 104 . LEU . 52235 1 105 . PRO . 52235 1 106 . LYS . 52235 1 107 . ALA . 52235 1 108 . GLN . 52235 1 109 . LYS . 52235 1 110 . LEU . 52235 1 111 . TYR . 52235 1 112 . LEU . 52235 1 113 . THR . 52235 1 114 . HIS . 52235 1 115 . ILE . 52235 1 116 . ASP . 52235 1 117 . ALA . 52235 1 118 . GLU . 52235 1 119 . VAL . 52235 1 120 . GLU . 52235 1 121 . GLY . 52235 1 122 . ASP . 52235 1 123 . THR . 52235 1 124 . HIS . 52235 1 125 . PHE . 52235 1 126 . PRO . 52235 1 127 . ASP . 52235 1 128 . TYR . 52235 1 129 . GLU . 52235 1 130 . PRO . 52235 1 131 . ASP . 52235 1 132 . ASP . 52235 1 133 . TRP . 52235 1 134 . GLU . 52235 1 135 . SER . 52235 1 136 . VAL . 52235 1 137 . PHE . 52235 1 138 . SER . 52235 1 139 . GLU . 52235 1 140 . PHE . 52235 1 141 . HIS . 52235 1 142 . ASP . 52235 1 143 . ALA . 52235 1 144 . ASP . 52235 1 145 . ALA . 52235 1 146 . GLN . 52235 1 147 . ASN . 52235 1 148 . SER . 52235 1 149 . HIS . 52235 1 150 . SER . 52235 1 151 . TYR . 52235 1 152 . CYS . 52235 1 153 . PHE . 52235 1 154 . GLU . 52235 1 155 . ILE . 52235 1 156 . LEU . 52235 1 157 . GLU . 52235 1 158 . ARG . 52235 1 159 . ARG . 52235 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 52235 1 . ILE 2 2 52235 1 . SER 3 3 52235 1 . LEU 4 4 52235 1 . ILE 5 5 52235 1 . ALA 6 6 52235 1 . ALA 7 7 52235 1 . LEU 8 8 52235 1 . ALA 9 9 52235 1 . VAL 10 10 52235 1 . ASP 11 11 52235 1 . ARG 12 12 52235 1 . VAL 13 13 52235 1 . ILE 14 14 52235 1 . GLY 15 15 52235 1 . MET 16 16 52235 1 . GLU 17 17 52235 1 . ASN 18 18 52235 1 . ALA 19 19 52235 1 . MET 20 20 52235 1 . PRO 21 21 52235 1 . TRP 22 22 52235 1 . ASN 23 23 52235 1 . LEU 24 24 52235 1 . PRO 25 25 52235 1 . ALA 26 26 52235 1 . ASP 27 27 52235 1 . LEU 28 28 52235 1 . ALA 29 29 52235 1 . TRP 30 30 52235 1 . PHE 31 31 52235 1 . LYS 32 32 52235 1 . ARG 33 33 52235 1 . ASN 34 34 52235 1 . THR 35 35 52235 1 . LEU 36 36 52235 1 . ASN 37 37 52235 1 . LYS 38 38 52235 1 . PRO 39 39 52235 1 . VAL 40 40 52235 1 . ILE 41 41 52235 1 . MET 42 42 52235 1 . GLY 43 43 52235 1 . ARG 44 44 52235 1 . HIS 45 45 52235 1 . THR 46 46 52235 1 . TRP 47 47 52235 1 . GLU 48 48 52235 1 . SER 49 49 52235 1 . ILE 50 50 52235 1 . GLY 51 51 52235 1 . ARG 52 52 52235 1 . PRO 53 53 52235 1 . LEU 54 54 52235 1 . PRO 55 55 52235 1 . GLY 56 56 52235 1 . ARG 57 57 52235 1 . LYS 58 58 52235 1 . ASN 59 59 52235 1 . ILE 60 60 52235 1 . ILE 61 61 52235 1 . LEU 62 62 52235 1 . SER 63 63 52235 1 . SER 64 64 52235 1 . GLN 65 65 52235 1 . PRO 66 66 52235 1 . GLY 67 67 52235 1 . THR 68 68 52235 1 . ASP 69 69 52235 1 . ASP 70 70 52235 1 . ARG 71 71 52235 1 . VAL 72 72 52235 1 . THR 73 73 52235 1 . TRP 74 74 52235 1 . VAL 75 75 52235 1 . LYS 76 76 52235 1 . SER 77 77 52235 1 . VAL 78 78 52235 1 . ASP 79 79 52235 1 . GLU 80 80 52235 1 . ALA 81 81 52235 1 . ILE 82 82 52235 1 . ALA 83 83 52235 1 . ALA 84 84 52235 1 . CYS 85 85 52235 1 . GLY 86 86 52235 1 . ASP 87 87 52235 1 . VAL 88 88 52235 1 . PRO 89 89 52235 1 . GLU 90 90 52235 1 . ILE 91 91 52235 1 . MET 92 92 52235 1 . VAL 93 93 52235 1 . ILE 94 94 52235 1 . GLY 95 95 52235 1 . GLY 96 96 52235 1 . GLY 97 97 52235 1 . ARG 98 98 52235 1 . VAL 99 99 52235 1 . TYR 100 100 52235 1 . GLU 101 101 52235 1 . GLN 102 102 52235 1 . PHE 103 103 52235 1 . LEU 104 104 52235 1 . PRO 105 105 52235 1 . LYS 106 106 52235 1 . ALA 107 107 52235 1 . GLN 108 108 52235 1 . LYS 109 109 52235 1 . LEU 110 110 52235 1 . TYR 111 111 52235 1 . LEU 112 112 52235 1 . THR 113 113 52235 1 . HIS 114 114 52235 1 . ILE 115 115 52235 1 . ASP 116 116 52235 1 . ALA 117 117 52235 1 . GLU 118 118 52235 1 . VAL 119 119 52235 1 . GLU 120 120 52235 1 . GLY 121 121 52235 1 . ASP 122 122 52235 1 . THR 123 123 52235 1 . HIS 124 124 52235 1 . PHE 125 125 52235 1 . PRO 126 126 52235 1 . ASP 127 127 52235 1 . TYR 128 128 52235 1 . GLU 129 129 52235 1 . PRO 130 130 52235 1 . ASP 131 131 52235 1 . ASP 132 132 52235 1 . TRP 133 133 52235 1 . GLU 134 134 52235 1 . SER 135 135 52235 1 . VAL 136 136 52235 1 . PHE 137 137 52235 1 . SER 138 138 52235 1 . GLU 139 139 52235 1 . PHE 140 140 52235 1 . HIS 141 141 52235 1 . ASP 142 142 52235 1 . ALA 143 143 52235 1 . ASP 144 144 52235 1 . ALA 145 145 52235 1 . GLN 146 146 52235 1 . ASN 147 147 52235 1 . SER 148 148 52235 1 . HIS 149 149 52235 1 . SER 150 150 52235 1 . TYR 151 151 52235 1 . CYS 152 152 52235 1 . PHE 153 153 52235 1 . GLU 154 154 52235 1 . ILE 155 155 52235 1 . LEU 156 156 52235 1 . GLU 157 157 52235 1 . ARG 158 158 52235 1 . ARG 159 159 52235 1 stop_ save_ save_entity_TOP _Entity.Sf_category entity _Entity.Sf_framecode entity_TOP _Entity.Entry_ID 52235 _Entity.ID 2 _Entity.BMRB_code TOP _Entity.Name entity_TOP _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 TOP _Entity.Nonpolymer_comp_label $chem_comp_TOP _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 290.318 _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 TRIMETHOPRIM BMRB 52235 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID TRIMETHOPRIM BMRB 52235 2 TOP 'Three letter code' 52235 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 TOP $chem_comp_TOP 52235 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 52235 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 52235 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 52235 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'purified from the natural source' . . . . . . . . . . . . . . . . 52235 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_TOP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_TOP _Chem_comp.Entry_ID 52235 _Chem_comp.ID TOP _Chem_comp.Provenance PDB _Chem_comp.Name TRIMETHOPRIM _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code TOP _Chem_comp.PDB_code TOP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code TOP _Chem_comp.Number_atoms_all 39 _Chem_comp.Number_atoms_nh 21 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) _Chem_comp.Mon_nstd_flag no _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 'C14 H18 N4 O3' _Chem_comp.Formula_weight 290.318 _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 1DYR _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 COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC SMILES CACTVS 3.341 52235 TOP COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC SMILES_CANONICAL CACTVS 3.341 52235 TOP COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N SMILES 'OpenEye OEToolkits' 1.5.0 52235 TOP COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 52235 TOP IEDVJHCEMCRBQM-UHFFFAOYSA-N InChIKey InChI 1.03 52235 TOP InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) InChI InChI 1.03 52235 TOP n1c(N)c(cnc1N)Cc2cc(OC)c(OC)c(OC)c2 SMILES ACDLabs 10.04 52235 TOP 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 5-(3,4,5-trimethoxybenzyl)pyrimidine-2,4-diamine 'SYSTEMATIC NAME' ACDLabs 10.04 52235 TOP 5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 52235 TOP 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 C1 C1 C1 C1 . C . . N 0 . . . 1 Y N . . . . 16.577 . 4.023 . -5.254 . -1.424 -0.480 2.568 1 . 52235 TOP N2 N2 N2 N2 . N . . N 0 . . . 1 Y N . . . . 15.914 . 2.958 . -4.788 . -1.498 0.402 3.552 2 . 52235 TOP C3 C3 C3 C3 . C . . N 0 . . . 1 Y N . . . . 16.103 . 2.647 . -3.538 . -0.401 0.909 4.097 3 . 52235 TOP N4 N4 N4 N4 . N . . N 0 . . . 1 N N . . . . 15.422 . 1.596 . -2.999 . -0.520 1.829 5.123 4 . 52235 TOP N5 N5 N5 N5 . N . . N 0 . . . 1 Y N . . . . 16.873 . 3.282 . -2.623 . 0.806 0.557 3.683 5 . 52235 TOP C6 C6 C6 C6 . C . . N 0 . . . 1 Y N . . . . 17.514 . 4.358 . -3.090 . 0.954 -0.328 2.702 6 . 52235 TOP N7 N7 N7 N7 . N . . N 0 . . . 1 N N . . . . 18.277 . 5.090 . -2.249 . 2.218 -0.694 2.271 7 . 52235 TOP C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . 17.353 . 4.769 . -4.403 . -0.183 -0.875 2.105 8 . 52235 TOP C9 C9 C9 C9 . C . . N 0 . . . 1 N N . . . . 18.101 . 6.012 . -4.909 . -0.061 -1.877 0.987 9 . 52235 TOP C10 C10 C10 C10 . C . . N 0 . . . 1 Y N . . . . 17.980 . 6.391 . -6.387 . -0.038 -1.155 -0.334 10 . 52235 TOP C11 C11 C11 C11 . C . . N 0 . . . 1 Y N . . . . 19.128 . 6.284 . -7.163 . 1.166 -0.748 -0.877 11 . 52235 TOP C12 C12 C12 C12 . C . . N 0 . . . 1 Y N . . . . 19.110 . 6.637 . -8.517 . 1.192 -0.083 -2.093 12 . 52235 TOP O13 O13 O13 O13 . O . . N 0 . . . 1 N N . . . . 20.213 . 6.499 . -9.320 . 2.377 0.316 -2.626 13 . 52235 TOP C14 C14 C14 C14 . C . . N 0 . . . 1 N N . . . . 21.464 . 6.362 . -8.690 . 3.398 -0.088 -1.711 14 . 52235 TOP C15 C15 C15 C15 . C . . N 0 . . . 1 Y N . . . . 17.905 . 7.114 . -9.067 . 0.003 0.179 -2.764 15 . 52235 TOP O16 O16 O16 O16 . O . . N 0 . . . 1 N N . . . . 17.827 . 7.494 . -10.423 . 0.024 0.833 -3.958 16 . 52235 TOP C17 C17 C17 C17 . C . . N 0 . . . 1 N N . . . . 16.651 . 6.953 . -10.933 . -0.085 2.227 -3.667 17 . 52235 TOP C18 C18 C18 C18 . C . . N 0 . . . 1 Y N . . . . 16.760 . 7.254 . -8.290 . -1.204 -0.235 -2.218 18 . 52235 TOP O19 O19 O19 O19 . O . . N 0 . . . 1 N N . . . . 15.630 . 7.745 . -8.949 . -2.370 0.014 -2.873 19 . 52235 TOP C20 C20 C20 C20 . C . . N 0 . . . 1 N N . . . . 14.648 . 8.167 . -7.997 . -3.420 -0.521 -2.067 20 . 52235 TOP C21 C21 C21 C21 . C . . N 0 . . . 1 Y N . . . . 16.772 . 6.898 . -6.932 . -1.221 -0.900 -1.001 21 . 52235 TOP H1 H1 H1 H1 . H . . N 0 . . . 1 N N . . . . 16.485 . 4.281 . -6.322 . -2.324 -0.887 2.131 22 . 52235 TOP HN41 HN41 HN41 1HN4 . H . . N 0 . . . 0 N N . . . . 15.570 . 1.352 . -2.019 . -1.399 2.095 5.436 23 . 52235 TOP HN42 HN42 HN42 2HN4 . H . . N 0 . . . 0 N N . . . . 15.594 . 0.768 . -3.570 . 0.274 2.208 5.530 24 . 52235 TOP HN71 HN71 HN71 1HN7 . H . . N 0 . . . 0 N N . . . . 18.766 . 5.911 . -2.605 . 3.004 -0.304 2.685 25 . 52235 TOP HN72 HN72 HN72 2HN7 . H . . N 0 . . . 0 N N . . . . 18.956 . 4.473 . -1.803 . 2.318 -1.341 1.554 26 . 52235 TOP H91 H91 H91 1H9 . H . . N 0 . . . 1 N N . . . . 17.806 . 6.888 . -4.286 . -0.912 -2.558 1.015 27 . 52235 TOP H92 H92 H92 2H9 . H . . N 0 . . . 1 N N . . . . 19.180 . 5.914 . -4.648 . 0.861 -2.445 1.107 28 . 52235 TOP H11 H11 H11 H11 . H . . N 0 . . . 1 N N . . . . 20.059 . 5.916 . -6.701 . 2.089 -0.949 -0.353 29 . 52235 TOP H141 H141 H141 1H14 . H . . N 0 . . . 0 N N . . . . 22.360 . 6.249 . -9.342 . 4.372 0.212 -2.098 30 . 52235 TOP H142 H142 H142 2H14 . H . . N 0 . . . 0 N N . . . . 21.620 . 7.217 . -7.992 . 3.229 0.386 -0.745 31 . 52235 TOP H143 H143 H143 3H14 . H . . N 0 . . . 0 N N . . . . 21.423 . 5.510 . -7.971 . 3.372 -1.171 -1.594 32 . 52235 TOP H171 H171 H171 1H17 . H . . N 0 . . . 0 N N . . . . 16.589 . 7.253 . -12.005 . -0.073 2.795 -4.598 33 . 52235 TOP H172 H172 H172 2H17 . H . . N 0 . . . 0 N N . . . . 16.575 . 5.850 . -10.782 . -1.020 2.416 -3.139 34 . 52235 TOP H173 H173 H173 3H17 . H . . N 0 . . . 0 N N . . . . 15.747 . 7.239 . -10.346 . 0.752 2.536 -3.043 35 . 52235 TOP H201 H201 H201 1H20 . H . . N 0 . . . 0 N N . . . . 13.746 . 8.558 . -8.522 . -4.379 -0.343 -2.554 36 . 52235 TOP H202 H202 H202 2H20 . H . . N 0 . . . 0 N N . . . . 14.390 . 7.356 . -7.276 . -3.271 -1.593 -1.940 37 . 52235 TOP H203 H203 H203 3H20 . H . . N 0 . . . 0 N N . . . . 15.061 . 8.906 . -7.271 . -3.413 -0.035 -1.091 38 . 52235 TOP H21 H21 H21 H21 . H . . N 0 . . . 1 N N . . . . 15.864 . 7.012 . -6.315 . -2.161 -1.220 -0.575 39 . 52235 TOP 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 C1 N2 Y N 1 . 52235 TOP 2 . SING C1 C8 Y N 2 . 52235 TOP 3 . SING C1 H1 N N 3 . 52235 TOP 4 . SING N2 C3 Y N 4 . 52235 TOP 5 . SING C3 N4 N N 5 . 52235 TOP 6 . DOUB C3 N5 Y N 6 . 52235 TOP 7 . SING N4 HN41 N N 7 . 52235 TOP 8 . SING N4 HN42 N N 8 . 52235 TOP 9 . SING N5 C6 Y N 9 . 52235 TOP 10 . SING C6 N7 N N 10 . 52235 TOP 11 . DOUB C6 C8 Y N 11 . 52235 TOP 12 . SING N7 HN71 N N 12 . 52235 TOP 13 . SING N7 HN72 N N 13 . 52235 TOP 14 . SING C8 C9 N N 14 . 52235 TOP 15 . SING C9 C10 N N 15 . 52235 TOP 16 . SING C9 H91 N N 16 . 52235 TOP 17 . SING C9 H92 N N 17 . 52235 TOP 18 . DOUB C10 C11 Y N 18 . 52235 TOP 19 . SING C10 C21 Y N 19 . 52235 TOP 20 . SING C11 C12 Y N 20 . 52235 TOP 21 . SING C11 H11 N N 21 . 52235 TOP 22 . SING C12 O13 N N 22 . 52235 TOP 23 . DOUB C12 C15 Y N 23 . 52235 TOP 24 . SING O13 C14 N N 24 . 52235 TOP 25 . SING C14 H141 N N 25 . 52235 TOP 26 . SING C14 H142 N N 26 . 52235 TOP 27 . SING C14 H143 N N 27 . 52235 TOP 28 . SING C15 O16 N N 28 . 52235 TOP 29 . SING C15 C18 Y N 29 . 52235 TOP 30 . SING O16 C17 N N 30 . 52235 TOP 31 . SING C17 H171 N N 31 . 52235 TOP 32 . SING C17 H172 N N 32 . 52235 TOP 33 . SING C17 H173 N N 33 . 52235 TOP 34 . SING C18 O19 N N 34 . 52235 TOP 35 . DOUB C18 C21 Y N 35 . 52235 TOP 36 . SING O19 C20 N N 36 . 52235 TOP 37 . SING C20 H201 N N 37 . 52235 TOP 38 . SING C20 H202 N N 38 . 52235 TOP 39 . SING C20 H203 N N 39 . 52235 TOP 40 . SING C21 H21 N N 40 . 52235 TOP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52235 _Sample.ID 1 _Sample.Name 'I-DHFR, IG-DHFR' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 'E. coli DHFR' '13C, 15N-Ile' . . 1 $entity_1 . . 5 . . mM . . . . 52235 1 2 Trimethoprim 'natural abundance' . . 2 $entity_TOP . . 10 . . mM . . . . 52235 1 3 D2O [U-2H] . . . . . . 60 . . % . . . . 52235 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 52235 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'cryogenic temperature' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.22 . M 52235 1 pH 7.5-8 . pH 52235 1 pressure 1 . atm 52235 1 temperature 100-110 . K 52235 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52235 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 52235 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 52235 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '14.1-T Bruker AVANCE-III 600/89 spectrometer (600-MHz 1H field)' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 52235 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 NCOCX yes . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52235 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Experiment_name _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 NCOCX NMRData_pnas.zip . 'Time-domain (raw spectral data)' . . 52235 1 stop_ save_