data_34566 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34566 _Entry.Title ; NMR2 structure of BRD4-BD2 in complex with iBET-762 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-10-23 _Entry.Accession_date 2020-10-23 _Entry.Last_release_date 2020-12-01 _Entry.Original_release_date 2020-12-01 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 J. Orts J. . . . 34566 2 F. Torres F. . . . 34566 3 A. Milbradt A. G. . . 34566 4 R. Walser R. . . . 34566 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID BD2 . 34566 BRD4 . 34566 NMR2 . 34566 ONCOPROTEIN . 34566 bromodomain . 34566 iBET-762 . 34566 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34566 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 8 34566 '1H chemical shifts' 41 34566 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 2 . . 2022-06-10 2020-10-23 update BMRB 'update entry citation' 34566 1 . . 2022-02-25 2020-10-23 original author 'original release' 34566 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7AQT 'BMRB Entry Tracking System' 34566 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34566 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35357834 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; NMR Molecular Replacement Provides New Insights into Binding Modes to Bromodomains of BRD4 and TRIM24 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Med. Chem.' _Citation.Journal_name_full 'Journal of medicinal chemistry' _Citation.Journal_volume 65 _Citation.Journal_issue 7 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-4804 _Citation.Journal_CSD 0353 _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 5565 _Citation.Page_last 5574 _Citation.Year 2022 _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 Felix Torres F. . . . 34566 1 2 Reto Walser R. . . . 34566 1 3 Janina Kaderli J. . . . 34566 1 4 Emanuele Rossi E. . . . 34566 1 5 Romel Bobby R. . . . 34566 1 6 Martin Packer M. J. . . 34566 1 7 Sunil Sarda S. . . . 34566 1 8 Graeme Walker G. . . . 34566 1 9 James Hitchin J. R. . . 34566 1 10 Alexander Milbradt A. G. . . 34566 1 11 Julien Orts J. . . . 34566 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34566 _Assembly.ID 1 _Assembly.Name 'Isoform C of Bromodomain-containing protein 4' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic 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 unit_1 1 $entity_1 A A yes . . . . . . 34566 1 2 unit_2 2 $entity_EAM B A no . . . . . . 34566 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34566 _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 A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SEQLKCCSGILKEMFAKKHA AYAWPFYKPVDVEALGLHDY CDIIKHPMDMSTIKSKLEAR EYRDAQEFGADVRLMFSNCY KYNPPDHEVVAMARKLQDVF EMRFAKMPD ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 109 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment BRD4-BD2 _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 12749.791 _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 'Protein HUNK1' common 34566 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 4 SER . 34566 1 2 5 GLU . 34566 1 3 6 GLN . 34566 1 4 7 LEU . 34566 1 5 8 LYS . 34566 1 6 9 CYS . 34566 1 7 10 CYS . 34566 1 8 11 SER . 34566 1 9 12 GLY . 34566 1 10 13 ILE . 34566 1 11 14 LEU . 34566 1 12 15 LYS . 34566 1 13 16 GLU . 34566 1 14 17 MET . 34566 1 15 18 PHE . 34566 1 16 19 ALA . 34566 1 17 20 LYS . 34566 1 18 21 LYS . 34566 1 19 22 HIS . 34566 1 20 23 ALA . 34566 1 21 24 ALA . 34566 1 22 25 TYR . 34566 1 23 26 ALA . 34566 1 24 27 TRP . 34566 1 25 28 PRO . 34566 1 26 29 PHE . 34566 1 27 30 TYR . 34566 1 28 31 LYS . 34566 1 29 32 PRO . 34566 1 30 33 VAL . 34566 1 31 34 ASP . 34566 1 32 35 VAL . 34566 1 33 36 GLU . 34566 1 34 37 ALA . 34566 1 35 38 LEU . 34566 1 36 39 GLY . 34566 1 37 40 LEU . 34566 1 38 41 HIS . 34566 1 39 42 ASP . 34566 1 40 43 TYR . 34566 1 41 44 CYS . 34566 1 42 45 ASP . 34566 1 43 46 ILE . 34566 1 44 47 ILE . 34566 1 45 48 LYS . 34566 1 46 49 HIS . 34566 1 47 50 PRO . 34566 1 48 51 MET . 34566 1 49 52 ASP . 34566 1 50 53 MET . 34566 1 51 54 SER . 34566 1 52 55 THR . 34566 1 53 56 ILE . 34566 1 54 57 LYS . 34566 1 55 58 SER . 34566 1 56 59 LYS . 34566 1 57 60 LEU . 34566 1 58 61 GLU . 34566 1 59 62 ALA . 34566 1 60 63 ARG . 34566 1 61 64 GLU . 34566 1 62 65 TYR . 34566 1 63 66 ARG . 34566 1 64 67 ASP . 34566 1 65 68 ALA . 34566 1 66 69 GLN . 34566 1 67 70 GLU . 34566 1 68 71 PHE . 34566 1 69 72 GLY . 34566 1 70 73 ALA . 34566 1 71 74 ASP . 34566 1 72 75 VAL . 34566 1 73 76 ARG . 34566 1 74 77 LEU . 34566 1 75 78 MET . 34566 1 76 79 PHE . 34566 1 77 80 SER . 34566 1 78 81 ASN . 34566 1 79 82 CYS . 34566 1 80 83 TYR . 34566 1 81 84 LYS . 34566 1 82 85 TYR . 34566 1 83 86 ASN . 34566 1 84 87 PRO . 34566 1 85 88 PRO . 34566 1 86 89 ASP . 34566 1 87 90 HIS . 34566 1 88 91 GLU . 34566 1 89 92 VAL . 34566 1 90 93 VAL . 34566 1 91 94 ALA . 34566 1 92 95 MET . 34566 1 93 96 ALA . 34566 1 94 97 ARG . 34566 1 95 98 LYS . 34566 1 96 99 LEU . 34566 1 97 100 GLN . 34566 1 98 101 ASP . 34566 1 99 102 VAL . 34566 1 100 103 PHE . 34566 1 101 104 GLU . 34566 1 102 105 MET . 34566 1 103 106 ARG . 34566 1 104 107 PHE . 34566 1 105 108 ALA . 34566 1 106 109 LYS . 34566 1 107 110 MET . 34566 1 108 111 PRO . 34566 1 109 112 ASP . 34566 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 . SER 1 1 34566 1 . GLU 2 2 34566 1 . GLN 3 3 34566 1 . LEU 4 4 34566 1 . LYS 5 5 34566 1 . CYS 6 6 34566 1 . CYS 7 7 34566 1 . SER 8 8 34566 1 . GLY 9 9 34566 1 . ILE 10 10 34566 1 . LEU 11 11 34566 1 . LYS 12 12 34566 1 . GLU 13 13 34566 1 . MET 14 14 34566 1 . PHE 15 15 34566 1 . ALA 16 16 34566 1 . LYS 17 17 34566 1 . LYS 18 18 34566 1 . HIS 19 19 34566 1 . ALA 20 20 34566 1 . ALA 21 21 34566 1 . TYR 22 22 34566 1 . ALA 23 23 34566 1 . TRP 24 24 34566 1 . PRO 25 25 34566 1 . PHE 26 26 34566 1 . TYR 27 27 34566 1 . LYS 28 28 34566 1 . PRO 29 29 34566 1 . VAL 30 30 34566 1 . ASP 31 31 34566 1 . VAL 32 32 34566 1 . GLU 33 33 34566 1 . ALA 34 34 34566 1 . LEU 35 35 34566 1 . GLY 36 36 34566 1 . LEU 37 37 34566 1 . HIS 38 38 34566 1 . ASP 39 39 34566 1 . TYR 40 40 34566 1 . CYS 41 41 34566 1 . ASP 42 42 34566 1 . ILE 43 43 34566 1 . ILE 44 44 34566 1 . LYS 45 45 34566 1 . HIS 46 46 34566 1 . PRO 47 47 34566 1 . MET 48 48 34566 1 . ASP 49 49 34566 1 . MET 50 50 34566 1 . SER 51 51 34566 1 . THR 52 52 34566 1 . ILE 53 53 34566 1 . LYS 54 54 34566 1 . SER 55 55 34566 1 . LYS 56 56 34566 1 . LEU 57 57 34566 1 . GLU 58 58 34566 1 . ALA 59 59 34566 1 . ARG 60 60 34566 1 . GLU 61 61 34566 1 . TYR 62 62 34566 1 . ARG 63 63 34566 1 . ASP 64 64 34566 1 . ALA 65 65 34566 1 . GLN 66 66 34566 1 . GLU 67 67 34566 1 . PHE 68 68 34566 1 . GLY 69 69 34566 1 . ALA 70 70 34566 1 . ASP 71 71 34566 1 . VAL 72 72 34566 1 . ARG 73 73 34566 1 . LEU 74 74 34566 1 . MET 75 75 34566 1 . PHE 76 76 34566 1 . SER 77 77 34566 1 . ASN 78 78 34566 1 . CYS 79 79 34566 1 . TYR 80 80 34566 1 . LYS 81 81 34566 1 . TYR 82 82 34566 1 . ASN 83 83 34566 1 . PRO 84 84 34566 1 . PRO 85 85 34566 1 . ASP 86 86 34566 1 . HIS 87 87 34566 1 . GLU 88 88 34566 1 . VAL 89 89 34566 1 . VAL 90 90 34566 1 . ALA 91 91 34566 1 . MET 92 92 34566 1 . ALA 93 93 34566 1 . ARG 94 94 34566 1 . LYS 95 95 34566 1 . LEU 96 96 34566 1 . GLN 97 97 34566 1 . ASP 98 98 34566 1 . VAL 99 99 34566 1 . PHE 100 100 34566 1 . GLU 101 101 34566 1 . MET 102 102 34566 1 . ARG 103 103 34566 1 . PHE 104 104 34566 1 . ALA 105 105 34566 1 . LYS 106 106 34566 1 . MET 107 107 34566 1 . PRO 108 108 34566 1 . ASP 109 109 34566 1 stop_ save_ save_entity_EAM _Entity.Sf_category entity _Entity.Sf_framecode entity_EAM _Entity.Entry_ID 34566 _Entity.ID 2 _Entity.BMRB_code EAM _Entity.Name entity_EAM _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 EAM _Entity.Nonpolymer_comp_label $chem_comp_EAM _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 423.895 _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 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide BMRB 34566 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide BMRB 34566 2 EAM 'Three letter code' 34566 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 EAM $chem_comp_EAM 34566 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 34566 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . 'BRD4, HUNK1' . 34566 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 34566 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli BL21(DE3)' . . 469008 . . . . . . . . . . . . 34566 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_EAM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_EAM _Chem_comp.Entry_ID 34566 _Chem_comp.ID EAM _Chem_comp.Provenance PDB _Chem_comp.Name 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code EAM _Chem_comp.PDB_code EAM _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 . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code EAM _Chem_comp.Number_atoms_all 52 _Chem_comp.Number_atoms_nh 30 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/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 yes _Chem_comp.Formula 'C22 H22 Cl N5 O2' _Chem_comp.Formula_weight 423.895 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 3P5O _Chem_comp.Processing_site PDBJ _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 AAAQFGUYHFJNHI-SFHVURJKSA-N InChIKey InChI 1.03 34566 EAM CCNC(=O)CC1c2nnc(n2-c3ccc(cc3C(=N1)c4ccc(cc4)Cl)OC)C SMILES 'OpenEye OEToolkits' 1.7.0 34566 EAM CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14 SMILES_CANONICAL CACTVS 3.370 34566 EAM CCNC(=O)C[C@H]1c2nnc(n2-c3ccc(cc3C(=N1)c4ccc(cc4)Cl)OC)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 34566 EAM CCNC(=O)C[CH]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14 SMILES CACTVS 3.370 34566 EAM Clc4ccc(C1=NC(c3nnc(n3c2c1cc(OC)cc2)C)CC(=O)NCC)cc4 SMILES ACDLabs 12.01 34566 EAM ; InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1 ; InChI InChI 1.03 34566 EAM 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 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethyl-ethanamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 34566 EAM 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide 'SYSTEMATIC NAME' ACDLabs 12.01 34566 EAM 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 CL CL CL CL . CL . . N 0 . . . 0 no no . . . . 30.064 . 48.518 . -7.050 . -6.324 0.097 0.519 1 . 34566 EAM C10 C10 C10 C10 . C . . N 0 . . . 1 yes no . . . . 29.076 . 49.115 . -5.748 . -4.589 0.067 0.562 2 . 34566 EAM C9 C9 C9 C9 . C . . N 0 . . . 1 yes no . . . . 29.438 . 48.830 . -4.443 . -3.867 1.093 -0.024 3 . 34566 EAM C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 28.650 . 49.282 . -3.402 . -2.488 1.075 0.007 4 . 34566 EAM C11 C11 C11 C11 . C . . N 0 . . . 1 yes no . . . . 27.937 . 49.864 . -6.032 . -3.932 -0.979 1.188 5 . 34566 EAM C12 C12 C12 C12 . C . . N 0 . . . 1 yes no . . . . 27.149 . 50.323 . -4.976 . -2.554 -1.007 1.226 6 . 34566 EAM C7 C7 C7 C7 . C . . N 0 . . . 1 yes no . . . . 27.518 . 50.066 . -3.650 . -1.821 0.020 0.632 7 . 34566 EAM C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 26.663 . 50.490 . -2.501 . -0.341 -0.005 0.668 8 . 34566 EAM N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 25.434 . 50.735 . -2.801 . 0.189 -0.682 1.627 9 . 34566 EAM C13 C13 C13 C13 . C . . N 0 . . . 1 yes no . . . . 27.272 . 50.437 . -1.135 . 0.343 0.740 -0.395 10 . 34566 EAM C19 C19 C19 C19 . C . . N 0 . . . 1 yes no . . . . 26.501 . 50.146 . -0.008 . 1.469 1.533 -0.166 11 . 34566 EAM C18 C18 C18 C18 . C . . N 0 . . . 1 yes no . . . . 26.942 . 50.562 . 1.250 . 2.037 2.251 -1.214 12 . 34566 EAM C17 C17 C17 C17 . C . . N 0 . . . 1 yes no . . . . 28.176 . 51.183 . 1.422 . 1.517 2.163 -2.487 13 . 34566 EAM C15 C15 C15 C15 . C . . N 0 . . . 1 yes no . . . . 28.986 . 51.423 . 0.312 . 0.414 1.354 -2.731 14 . 34566 EAM O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 30.221 . 52.045 . 0.401 . -0.090 1.255 -3.990 15 . 34566 EAM C16 C16 C16 C16 . C . . N 0 . . . 1 no no . . . . 30.829 . 52.239 . 1.680 . 0.563 2.011 -5.012 16 . 34566 EAM C14 C14 C14 C14 . C . . N 0 . . . 1 yes no . . . . 28.532 . 51.031 . -0.944 . -0.170 0.649 -1.698 17 . 34566 EAM N3 N3 N3 N3 . N . . N 0 . . . 1 yes no . . . . 25.199 . 49.554 . -0.070 . 2.080 1.596 1.087 18 . 34566 EAM C22 C22 C22 C22 . C . . N 0 . . . 1 yes no . . . . 24.184 . 50.097 . -0.826 . 2.216 0.569 1.963 19 . 34566 EAM N5 N5 N5 N5 . N . . N 0 . . . 1 yes no . . . . 23.088 . 49.397 . -0.656 . 2.892 1.012 2.983 20 . 34566 EAM N4 N4 N4 N4 . N . . N 0 . . . 1 yes no . . . . 23.383 . 48.373 . 0.257 . 3.159 2.261 2.815 21 . 34566 EAM C20 C20 C20 C20 . C . . N 0 . . . 1 yes no . . . . 24.644 . 48.484 . 0.599 . 2.674 2.670 1.672 22 . 34566 EAM C21 C21 C21 C21 . C . . N 0 . . . 1 no no . . . . 25.336 . 47.581 . 1.553 . 2.756 4.066 1.110 23 . 34566 EAM C5 C5 C5 C5 . C . . S 0 . . . 1 no no . . . . 24.529 . 51.247 . -1.765 . 1.643 -0.817 1.770 24 . 34566 EAM C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 23.293 . 51.752 . -2.517 . 2.232 -1.448 0.506 25 . 34566 EAM C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . 23.619 . 52.941 . -3.406 . 1.717 -2.857 0.361 26 . 34566 EAM O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 24.611 . 53.627 . -3.196 . 0.954 -3.312 1.188 27 . 34566 EAM N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 22.776 . 53.200 . -4.407 . 2.104 -3.612 -0.686 28 . 34566 EAM C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 23.004 . 54.319 . -5.312 . 1.603 -4.982 -0.826 29 . 34566 EAM C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . 21.771 . 54.694 . -6.108 . 2.192 -5.613 -2.090 30 . 34566 EAM H9 H9 H9 H9 . H . . N 0 . . . 1 no no . . . . 30.331 . 48.258 . -4.240 . -4.384 1.909 -0.507 31 . 34566 EAM H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 28.911 . 49.027 . -2.385 . -1.925 1.875 -0.451 32 . 34566 EAM H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . 27.668 . 50.086 . -7.054 . -4.501 -1.774 1.648 33 . 34566 EAM H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . 26.248 . 50.881 . -5.183 . -2.043 -1.824 1.714 34 . 34566 EAM H18 H18 H18 H18 . H . . N 0 . . . 1 no no . . . . 26.310 . 50.398 . 2.110 . 2.893 2.882 -1.028 35 . 34566 EAM H17 H17 H17 H17 . H . . N 0 . . . 1 no no . . . . 28.504 . 51.477 . 2.408 . 1.965 2.723 -3.295 36 . 34566 EAM H16 H16 H16 H16 . H . . N 0 . . . 1 no no . . . . 31.798 . 52.745 . 1.553 . 1.604 1.696 -5.088 37 . 34566 EAM H16A H16A H16A H16A . H . . N 0 . . . 0 no no . . . . 30.172 . 52.858 . 2.308 . 0.062 1.842 -5.965 38 . 34566 EAM H16B H16B H16B H16B . H . . N 0 . . . 0 no no . . . . 30.985 . 51.263 . 2.163 . 0.522 3.071 -4.762 39 . 34566 EAM H14 H14 H14 H14 . H . . N 0 . . . 1 no no . . . . 29.170 . 51.189 . -1.801 . -1.028 0.024 -1.894 40 . 34566 EAM H21 H21 H21 H21 . H . . N 0 . . . 1 no no . . . . 24.630 . 46.820 . 1.917 . 1.944 4.670 1.516 41 . 34566 EAM H21A H21A H21A H21A . H . . N 0 . . . 0 no no . . . . 26.177 . 47.087 . 1.045 . 3.713 4.512 1.384 42 . 34566 EAM H21B H21B H21B H21B . H . . N 0 . . . 0 no no . . . . 25.714 . 48.167 . 2.404 . 2.672 4.026 0.024 43 . 34566 EAM H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 24.964 . 52.055 . -1.159 . 1.873 -1.439 2.635 44 . 34566 EAM H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 22.906 . 50.937 . -3.146 . 1.936 -0.862 -0.364 45 . 34566 EAM H4A H4A H4A H4A . H . . N 0 . . . 1 no no . . . . 22.534 . 52.059 . -1.782 . 3.319 -1.465 0.581 46 . 34566 EAM HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 21.974 . 52.617 . -4.538 . 2.714 -3.248 -1.347 47 . 34566 EAM H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 23.309 . 55.191 . -4.715 . 1.899 -5.567 0.044 48 . 34566 EAM H2A H2A H2A H2A . H . . N 0 . . . 1 no no . . . . 23.799 . 54.037 . -6.018 . 0.516 -4.965 -0.901 49 . 34566 EAM H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 22.005 . 55.541 . -6.770 . 1.819 -6.631 -2.194 50 . 34566 EAM H1A H1A H1A H1A . H . . N 0 . . . 1 no no . . . . 21.450 . 53.834 . -6.713 . 1.897 -5.027 -2.960 51 . 34566 EAM H1B H1B H1B H1B . H . . N 0 . . . 1 no no . . . . 20.963 . 54.980 . -5.419 . 3.279 -5.629 -2.015 52 . 34566 EAM stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING CL C10 no N 1 . 34566 EAM 2 . DOUB C10 C9 yes N 2 . 34566 EAM 3 . SING C10 C11 yes N 3 . 34566 EAM 4 . SING C9 C8 yes N 4 . 34566 EAM 5 . DOUB C8 C7 yes N 5 . 34566 EAM 6 . DOUB C11 C12 yes N 6 . 34566 EAM 7 . SING C12 C7 yes N 7 . 34566 EAM 8 . SING C7 C6 no N 8 . 34566 EAM 9 . DOUB C6 N2 no N 9 . 34566 EAM 10 . SING C6 C13 no N 10 . 34566 EAM 11 . SING N2 C5 no N 11 . 34566 EAM 12 . DOUB C13 C19 yes N 12 . 34566 EAM 13 . SING C13 C14 yes N 13 . 34566 EAM 14 . SING C19 C18 yes N 14 . 34566 EAM 15 . SING C19 N3 yes N 15 . 34566 EAM 16 . DOUB C18 C17 yes N 16 . 34566 EAM 17 . SING C17 C15 yes N 17 . 34566 EAM 18 . SING C15 O2 no N 18 . 34566 EAM 19 . DOUB C15 C14 yes N 19 . 34566 EAM 20 . SING O2 C16 no N 20 . 34566 EAM 21 . SING N3 C22 yes N 21 . 34566 EAM 22 . SING N3 C20 yes N 22 . 34566 EAM 23 . DOUB C22 N5 yes N 23 . 34566 EAM 24 . SING C22 C5 no N 24 . 34566 EAM 25 . SING N5 N4 yes N 25 . 34566 EAM 26 . DOUB N4 C20 yes N 26 . 34566 EAM 27 . SING C20 C21 no N 27 . 34566 EAM 28 . SING C5 C4 no N 28 . 34566 EAM 29 . SING C4 C3 no N 29 . 34566 EAM 30 . DOUB C3 O1 no N 30 . 34566 EAM 31 . SING C3 N1 no N 31 . 34566 EAM 32 . SING N1 C2 no N 32 . 34566 EAM 33 . SING C2 C1 no N 33 . 34566 EAM 34 . SING C9 H9 no N 34 . 34566 EAM 35 . SING C8 H8 no N 35 . 34566 EAM 36 . SING C11 H11 no N 36 . 34566 EAM 37 . SING C12 H12 no N 37 . 34566 EAM 38 . SING C18 H18 no N 38 . 34566 EAM 39 . SING C17 H17 no N 39 . 34566 EAM 40 . SING C16 H16 no N 40 . 34566 EAM 41 . SING C16 H16A no N 41 . 34566 EAM 42 . SING C16 H16B no N 42 . 34566 EAM 43 . SING C14 H14 no N 43 . 34566 EAM 44 . SING C21 H21 no N 44 . 34566 EAM 45 . SING C21 H21A no N 45 . 34566 EAM 46 . SING C21 H21B no N 46 . 34566 EAM 47 . SING C5 H5 no N 47 . 34566 EAM 48 . SING C4 H4 no N 48 . 34566 EAM 49 . SING C4 H4A no N 49 . 34566 EAM 50 . SING N1 HN1 no N 50 . 34566 EAM 51 . SING C2 H2 no N 51 . 34566 EAM 52 . SING C2 H2A no N 52 . 34566 EAM 53 . SING C1 H1 no N 53 . 34566 EAM 54 . SING C1 H1A no N 54 . 34566 EAM 55 . SING C1 H1B no N 55 . 34566 EAM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34566 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 350 uM U-[12C,2H],U-15N,[13C,1H]-Ile-d1, [13C,1H]-Leu-d1/2, [13C,1H]-Val-g1/2 ILV-BRD4-BD2, 50 mM Na2HPO4, 500 uM [U-2H] TCEP, 420 uM iBET-762, 100 % [U-2H] D2O, 100% D2O ; _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 ILV-BRD4-BD2 'U-[12C,2H],U-15N,[13C,1H]-Ile-d1, [13C,1H]-Leu-d1/2, [13C,1H]-Val-g1/2' . . 1 $entity_1 . . 350 . . uM . . . . 34566 1 2 Na2HPO4 none . . . . . . 50 . . mM . . . . 34566 1 3 TCEP [U-2H] . . . . . . 500 . . uM . . . . 34566 1 4 iBET-762 none . . . . . . 420 . . uM . . . . 34566 1 5 D2O [U-2H] . . . . . . 100 . . % . . . . 34566 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 34566 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 150 . mM 34566 1 pH 6.7 . pD 34566 1 pressure 1 . bar 34566 1 temperature 298 . K 34566 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34566 _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert P.' . . 34566 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34566 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 34566 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 34566 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 NMR_spectrometer_1 Bruker 'AVANCE III' . 800 . . . 34566 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 34566 _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 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34566 1 2 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34566 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 34566 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 TSP 'methyl carbons' . . . . ppm 0 internal direct 0.25144953 . . . . . 34566 1 H 1 TSP 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 34566 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34566 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 34566 1 2 '2D 1H-13C HSQC aliphatic' . . . 34566 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 30 30 VAL HG11 H 1 0.579 0.002 . 1 . . 20 . A 33 VAL HG11 . 34566 1 2 . 1 . 1 30 30 VAL HG12 H 1 0.579 0.002 . 1 . . 20 . A 33 VAL HG12 . 34566 1 3 . 1 . 1 30 30 VAL HG13 H 1 0.579 0.002 . 1 . . 20 . A 33 VAL HG13 . 34566 1 4 . 1 . 1 30 30 VAL HG21 H 1 -0.536 0.001 . 1 . . 16 . A 33 VAL HG21 . 34566 1 5 . 1 . 1 30 30 VAL HG22 H 1 -0.536 0.001 . 1 . . 16 . A 33 VAL HG22 . 34566 1 6 . 1 . 1 30 30 VAL HG23 H 1 -0.536 0.001 . 1 . . 16 . A 33 VAL HG23 . 34566 1 7 . 1 . 1 30 30 VAL CG1 C 13 19.438 0.001 . 1 . . 21 . A 33 VAL CG1 . 34566 1 8 . 1 . 1 30 30 VAL CG2 C 13 17.720 0.001 . 1 . . 17 . A 33 VAL CG2 . 34566 1 9 . 1 . 1 35 35 LEU HD11 H 1 -0.047 0.001 . 1 . . 24 . A 38 LEU HD11 . 34566 1 10 . 1 . 1 35 35 LEU HD12 H 1 -0.047 0.001 . 1 . . 24 . A 38 LEU HD12 . 34566 1 11 . 1 . 1 35 35 LEU HD13 H 1 -0.047 0.001 . 1 . . 24 . A 38 LEU HD13 . 34566 1 12 . 1 . 1 35 35 LEU HD21 H 1 0.471 0.001 . 1 . . 14 . A 38 LEU HD21 . 34566 1 13 . 1 . 1 35 35 LEU HD22 H 1 0.471 0.001 . 1 . . 14 . A 38 LEU HD22 . 34566 1 14 . 1 . 1 35 35 LEU HD23 H 1 0.471 0.001 . 1 . . 14 . A 38 LEU HD23 . 34566 1 15 . 1 . 1 35 35 LEU CD1 C 13 22.576 0.001 . 1 . . 25 . A 38 LEU CD1 . 34566 1 16 . 1 . 1 35 35 LEU CD2 C 13 18.769 0.001 . 1 . . 15 . A 38 LEU CD2 . 34566 1 17 . 1 . 1 37 37 LEU HD11 H 1 0.189 0.003 . 1 . . 26 . A 40 LEU HD11 . 34566 1 18 . 1 . 1 37 37 LEU HD12 H 1 0.189 0.003 . 1 . . 26 . A 40 LEU HD12 . 34566 1 19 . 1 . 1 37 37 LEU HD13 H 1 0.189 0.003 . 1 . . 26 . A 40 LEU HD13 . 34566 1 20 . 1 . 1 37 37 LEU HD21 H 1 0.750 0.004 . 1 . . 18 . A 40 LEU HD21 . 34566 1 21 . 1 . 1 37 37 LEU HD22 H 1 0.750 0.004 . 1 . . 18 . A 40 LEU HD22 . 34566 1 22 . 1 . 1 37 37 LEU HD23 H 1 0.750 0.004 . 1 . . 18 . A 40 LEU HD23 . 34566 1 23 . 1 . 1 37 37 LEU CD1 C 13 22.769 0.001 . 1 . . 27 . A 40 LEU CD1 . 34566 1 24 . 1 . 1 37 37 LEU CD2 C 13 18.038 0.001 . 1 . . 19 . A 40 LEU CD2 . 34566 1 25 . 1 . 1 89 89 VAL HG11 H 1 -0.268 0.001 . 1 . . 12 . A 92 VAL HG11 . 34566 1 26 . 1 . 1 89 89 VAL HG12 H 1 -0.268 0.001 . 1 . . 12 . A 92 VAL HG12 . 34566 1 27 . 1 . 1 89 89 VAL HG13 H 1 -0.268 0.001 . 1 . . 12 . A 92 VAL HG13 . 34566 1 28 . 1 . 1 89 89 VAL HG21 H 1 0.243 0.002 . 1 . . 22 . A 92 VAL HG21 . 34566 1 29 . 1 . 1 89 89 VAL HG22 H 1 0.243 0.002 . 1 . . 22 . A 92 VAL HG22 . 34566 1 30 . 1 . 1 89 89 VAL HG23 H 1 0.243 0.002 . 1 . . 22 . A 92 VAL HG23 . 34566 1 31 . 1 . 1 89 89 VAL CG1 C 13 20.056 0.001 . 1 . . 13 . A 92 VAL CG1 . 34566 1 32 . 1 . 1 89 89 VAL CG2 C 13 18.302 0.001 . 1 . . 23 . A 92 VAL CG2 . 34566 1 33 . 2 . 2 1 1 EAM H1 H 1 1.252 0.001 . 1 . . 1 . A 201 EAM H1 . 34566 1 34 . 2 . 2 1 1 EAM H1A H 1 1.252 0.001 . 1 . . 1 . A 201 EAM H1A . 34566 1 35 . 2 . 2 1 1 EAM H1B H 1 1.252 0.001 . 1 . . 1 . A 201 EAM H1B . 34566 1 36 . 2 . 2 1 1 EAM H21 H 1 2.004 0.001 . 1 . . 2 . A 201 EAM H21 . 34566 1 37 . 2 . 2 1 1 EAM H21A H 1 2.004 0.001 . 1 . . 2 . A 201 EAM H21A . 34566 1 38 . 2 . 2 1 1 EAM H21B H 1 2.004 0.001 . 1 . . 2 . A 201 EAM H21B . 34566 1 39 . 2 . 2 1 1 EAM H4 H 1 2.862 0.001 . 2 . . 3 . A 201 EAM H4 . 34566 1 40 . 2 . 2 1 1 EAM H2 H 1 3.318 0.001 . 2 . . 4 . A 201 EAM H2 . 34566 1 41 . 2 . 2 1 1 EAM H2A H 1 3.502 0.001 . 2 . . 5 . A 201 EAM H2A . 34566 1 42 . 2 . 2 1 1 EAM H4A H 1 4.470 0.002 . 2 . . 6 . A 201 EAM H4A . 34566 1 43 . 2 . 2 1 1 EAM H16 H 1 4.033 0.001 . 1 . . 7 . A 201 EAM H16 . 34566 1 44 . 2 . 2 1 1 EAM H16A H 1 4.033 0.001 . 1 . . 7 . A 201 EAM H16A . 34566 1 45 . 2 . 2 1 1 EAM H16B H 1 4.033 0.001 . 1 . . 7 . A 201 EAM H16B . 34566 1 46 . 2 . 2 1 1 EAM H5 H 1 4.245 0.001 . 1 . . 8 . A 201 EAM H5 . 34566 1 47 . 2 . 2 1 1 EAM H17 H 1 7.688 0.001 . 1 . . 9 . A 201 EAM H17 . 34566 1 48 . 2 . 2 1 1 EAM H18 H 1 7.358 0.002 . 1 . . 10 . A 201 EAM H18 . 34566 1 49 . 2 . 2 1 1 EAM H14 H 1 7.101 0.002 . 1 . . 11 . A 201 EAM H14 . 34566 1 stop_ save_