data_17052 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17052 _Entry.Title ; Nuclear Magnetic Resonane Structural and Ligand Binding Studies of BLBC, a Two-Domain Fragment of Barley Lectin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-07-13 _Entry.Accession_date 2010-07-13 _Entry.Last_release_date 2010-09-08 _Entry.Original_release_date 2010-09-08 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _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 Jeanne Weaver . L. . 17052 2 J. Prestegard . H. . 17052 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID 'binding constants' 1 17052 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'binding constants' 2 17052 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 . . 2010-09-08 2010-07-13 original author . 17052 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17052 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 9425031 _Citation.Full_citation . _Citation.Title 'Nuclear Magnetic Resonance Structural and Ligand Binding Studies of BLBC, a Two-Domain Fragment of Barley Lectin' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 37 _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 116 _Citation.Page_last 128 _Citation.Year 1998 _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 Jeanne Weaver . L. . 17052 1 2 J. Prestegard . H. . 17052 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17052 _Assembly.ID 1 _Assembly.Name 'BLBC/CTO complex' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 BLBC 1 $BLBC A . yes native no no . . . 17052 1 2 CTO 2 $CTO A . yes native no no . . . 17052 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 5 5 SG . 1 . 1 CYS 20 20 SG 1 . 47 CYS SG 1 . 61 CYS SG 17052 1 2 disulfide single . 1 . 1 CYS 14 14 SG . 1 . 1 CYS 26 26 SG 1 . 55 CYS SG 1 . 67 CYS SG 17052 1 3 disulfide single . 1 . 1 CYS 19 19 SG . 1 . 1 CYS 33 33 SG 1 . 60 CYS SG 1 . 74 CYS SG 17052 1 4 disulfide single . 1 . 1 CYS 37 37 SG . 1 . 1 CYS 42 42 SG 1 . 78 CYS SG 1 . 83 CYS SG 17052 1 5 disulfide single . 1 . 1 CYS 48 48 SG . 1 . 1 CYS 63 63 SG 1 . 89 CYS SG 1 . 104 CYS SG 17052 1 6 disulfide single . 1 . 1 CYS 57 57 SG . 1 . 1 CYS 69 69 SG 1 . 98 CYS SG 1 . 110 CYS SG 17052 1 7 disulfide single . 1 . 1 CYS 62 62 SG . 1 . 1 CYS 76 76 SG 1 . 103 CYS SG 1 . 118 CYS SG 17052 1 8 disulfide single . 1 . 1 CYS 80 80 SG . 1 . 1 CYS 85 85 SG 1 . 121 CYS SG 1 . 126 CYS SG 17052 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_BLBC _Entity.Sf_category entity _Entity.Sf_framecode BLBC _Entity.Entry_ID 17052 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name BLBC _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 ; TSKRCGTQAGGKTCPNNHCC SQWGYCGFGAEYCGAGCQGG PCRADIKCGSQAGGKLCPNN LCCSQWGYCGLGSEFCGEGC QGGACSTDK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 42,T _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 89 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'residues 42-86 are B domain and residues 87-130 are C domain' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'C47 to C61 and C55 to C67 and C60 to C74 and C78 to C83 C89 to C104 and C98 to C110 and C103 to C118 and C121 to C126' _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 42 THR . 17052 1 2 43 SER . 17052 1 3 44 LYS . 17052 1 4 45 ARG . 17052 1 5 46 CYS . 17052 1 6 47 GLY . 17052 1 7 48 THR . 17052 1 8 49 GLN . 17052 1 9 50 ALA . 17052 1 10 51 GLY . 17052 1 11 52 GLY . 17052 1 12 53 LYS . 17052 1 13 54 THR . 17052 1 14 55 CYS . 17052 1 15 56 PRO . 17052 1 16 57 ASN . 17052 1 17 58 ASN . 17052 1 18 59 HIS . 17052 1 19 60 CYS . 17052 1 20 61 CYS . 17052 1 21 62 SER . 17052 1 22 63 GLN . 17052 1 23 64 TRP . 17052 1 24 65 GLY . 17052 1 25 66 TYR . 17052 1 26 67 CYS . 17052 1 27 68 GLY . 17052 1 28 69 PHE . 17052 1 29 70 GLY . 17052 1 30 71 ALA . 17052 1 31 72 GLU . 17052 1 32 73 TYR . 17052 1 33 74 CYS . 17052 1 34 75 GLY . 17052 1 35 76 ALA . 17052 1 36 77 GLY . 17052 1 37 78 CYS . 17052 1 38 79 GLN . 17052 1 39 80 GLY . 17052 1 40 81 GLY . 17052 1 41 82 PRO . 17052 1 42 83 CYS . 17052 1 43 84 ARG . 17052 1 44 85 ALA . 17052 1 45 86 ASP . 17052 1 46 87 ILE . 17052 1 47 88 LYS . 17052 1 48 89 CYS . 17052 1 49 90 GLY . 17052 1 50 91 SER . 17052 1 51 92 GLN . 17052 1 52 93 ALA . 17052 1 53 94 GLY . 17052 1 54 95 GLY . 17052 1 55 96 LYS . 17052 1 56 97 LEU . 17052 1 57 98 CYS . 17052 1 58 99 PRO . 17052 1 59 100 ASN . 17052 1 60 101 ASN . 17052 1 61 102 LEU . 17052 1 62 103 CYS . 17052 1 63 104 CYS . 17052 1 64 105 SER . 17052 1 65 106 GLN . 17052 1 66 107 TRP . 17052 1 67 108 GLY . 17052 1 68 109 TYR . 17052 1 69 110 CYS . 17052 1 70 111 GLY . 17052 1 71 112 LEU . 17052 1 72 113 GLY . 17052 1 73 114 SER . 17052 1 74 115 GLU . 17052 1 75 116 PHE . 17052 1 76 117 CYS . 17052 1 77 118 GLY . 17052 1 78 119 GLU . 17052 1 79 120 GLY . 17052 1 80 121 CYS . 17052 1 81 122 GLN . 17052 1 82 123 GLY . 17052 1 83 124 GLY . 17052 1 84 125 ALA . 17052 1 85 126 CYS . 17052 1 86 127 SER . 17052 1 87 128 THR . 17052 1 88 129 ASP . 17052 1 89 130 LYS . 17052 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 . THR 1 1 17052 1 . SER 2 2 17052 1 . LYS 3 3 17052 1 . ARG 4 4 17052 1 . CYS 5 5 17052 1 . GLY 6 6 17052 1 . THR 7 7 17052 1 . GLN 8 8 17052 1 . ALA 9 9 17052 1 . GLY 10 10 17052 1 . GLY 11 11 17052 1 . LYS 12 12 17052 1 . THR 13 13 17052 1 . CYS 14 14 17052 1 . PRO 15 15 17052 1 . ASN 16 16 17052 1 . ASN 17 17 17052 1 . HIS 18 18 17052 1 . CYS 19 19 17052 1 . CYS 20 20 17052 1 . SER 21 21 17052 1 . GLN 22 22 17052 1 . TRP 23 23 17052 1 . GLY 24 24 17052 1 . TYR 25 25 17052 1 . CYS 26 26 17052 1 . GLY 27 27 17052 1 . PHE 28 28 17052 1 . GLY 29 29 17052 1 . ALA 30 30 17052 1 . GLU 31 31 17052 1 . TYR 32 32 17052 1 . CYS 33 33 17052 1 . GLY 34 34 17052 1 . ALA 35 35 17052 1 . GLY 36 36 17052 1 . CYS 37 37 17052 1 . GLN 38 38 17052 1 . GLY 39 39 17052 1 . GLY 40 40 17052 1 . PRO 41 41 17052 1 . CYS 42 42 17052 1 . ARG 43 43 17052 1 . ALA 44 44 17052 1 . ASP 45 45 17052 1 . ILE 46 46 17052 1 . LYS 47 47 17052 1 . CYS 48 48 17052 1 . GLY 49 49 17052 1 . SER 50 50 17052 1 . GLN 51 51 17052 1 . ALA 52 52 17052 1 . GLY 53 53 17052 1 . GLY 54 54 17052 1 . LYS 55 55 17052 1 . LEU 56 56 17052 1 . CYS 57 57 17052 1 . PRO 58 58 17052 1 . ASN 59 59 17052 1 . ASN 60 60 17052 1 . LEU 61 61 17052 1 . CYS 62 62 17052 1 . CYS 63 63 17052 1 . SER 64 64 17052 1 . GLN 65 65 17052 1 . TRP 66 66 17052 1 . GLY 67 67 17052 1 . TYR 68 68 17052 1 . CYS 69 69 17052 1 . GLY 70 70 17052 1 . LEU 71 71 17052 1 . GLY 72 72 17052 1 . SER 73 73 17052 1 . GLU 74 74 17052 1 . PHE 75 75 17052 1 . CYS 76 76 17052 1 . GLY 77 77 17052 1 . GLU 78 78 17052 1 . GLY 79 79 17052 1 . CYS 80 80 17052 1 . GLN 81 81 17052 1 . GLY 82 82 17052 1 . GLY 83 83 17052 1 . ALA 84 84 17052 1 . CYS 85 85 17052 1 . SER 86 86 17052 1 . THR 87 87 17052 1 . ASP 88 88 17052 1 . LYS 89 89 17052 1 stop_ save_ save_CTO _Entity.Sf_category entity _Entity.Sf_framecode CTO _Entity.Entry_ID 17052 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name CTO _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID CTO _Entity.Nonpolymer_comp_label $chem_comp_CTO _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . CTO . 17052 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 17052 _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 $BLBC . 4513 organism . 'Hordeum vulgare' barley . . Eukaryota Viridiplantae Hordeum vulgare . . . . . . . . . . . . . . . . . . . . . 17052 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 17052 _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 $BLBC . 'recombinant technology' 'Escherichia coli' 'E. coli' . 562 Escherichia coli XL1-Blue . . . . . . . . . . . . . . . pMAL-p2 . . . . . . 17052 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CTO _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CTO _Chem_comp.Entry_ID 17052 _Chem_comp.ID CTO _Chem_comp.Provenance . _Chem_comp.Name TRIACETYLCHITOTRIOSE _Chem_comp.Type D-saccharide _Chem_comp.BMRB_code . _Chem_comp.PDB_code CTO _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CTO _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C24 H41 N3 O16' _Chem_comp.Formula_weight 627.593 _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 1BB5 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 13:36:08 2009 ; _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 CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)NC(=O)C)O)NC(=O)C)O SMILES 'OpenEye OEToolkits' 1.5.0 17052 CTO CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)NC(=O)C)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17052 CTO CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O SMILES_CANONICAL CACTVS 3.341 17052 CTO CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3NC(C)=O)[CH](O)[CH]2NC(C)=O)[CH]1O SMILES CACTVS 3.341 17052 CTO InChI=1/C24H41N3O16/c1-7(31)25-13-18(36)20(11(5-29)39-22(13)38)42-24-15(27-9(3)33)19(37)21(12(6-30)41-24)43-23-14(26-8(2)32)17(35)16(34)10(4-28)40-23/h10-24,28-30,34-38H,4-6H2,1-3H3,(H,25,31)(H,26,32)(H,27,33)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+,24+/m1/s1/f/h25-27H InChI InChI 1.02b 17052 CTO O=C(NC3C(O)C(O)C(OC3OC2C(OC(OC1C(OC(O)C(NC(=O)C)C1O)CO)C(NC(=O)C)C2O)CO)CO)C SMILES ACDLabs 10.04 17052 CTO WZZVUHWLNMNWLW-IRGKDUGGDK InChIKey InChI 1.02b 17052 CTO 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-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranose 'SYSTEMATIC NAME' ACDLabs 10.04 17052 CTO N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17052 CTO 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 C11 . C11 . . C . . S 0 . . . . . . . . . . 14.371 . -10.068 . 33.472 . 0.462 0.035 -3.829 . . 17052 CTO C12 . C12 . . C . . S 0 . . . . . . . . . . 13.364 . -5.213 . 35.038 . -0.984 -0.342 1.074 . . 17052 CTO C13 . C13 . . C . . R 0 . . . . . . . . . . 13.947 . -0.192 . 37.088 . 0.369 -0.290 6.019 . . 17052 CTO C21 . C21 . . C . . R 0 . . . . . . . . . . 14.058 . -11.405 . 34.260 . 1.129 -0.639 -5.030 . . 17052 CTO C22 . C22 . . C . . R 0 . . . . . . . . . . 12.424 . -5.739 . 33.926 . -2.082 -0.093 0.038 . . 17052 CTO C23 . C23 . . C . . R 0 . . . . . . . . . . 15.181 . -1.105 . 36.926 . 1.156 0.615 5.069 . . 17052 CTO C31 . C31 . . C . . R 0 . . . . . . . . . . 14.913 . -12.541 . 33.636 . 1.461 0.426 -6.081 . . 17052 CTO C32 . C32 . . C . . R 0 . . . . . . . . . . 12.218 . -7.258 . 34.090 . -1.676 -0.749 -1.286 . . 17052 CTO C33 . C33 . . C . . R 0 . . . . . . . . . . 14.950 . -2.038 . 35.740 . 0.235 1.071 3.932 . . 17052 CTO C41 . C41 . . C . . S 0 . . . . . . . . . . 14.589 . -12.674 . 32.143 . 0.185 1.212 -6.401 . . 17052 CTO C42 . C42 . . C . . S 0 . . . . . . . . . . 13.554 . -7.991 . 34.085 . -0.284 -0.240 -1.677 . . 17052 CTO C43 . C43 . . C . . S 0 . . . . . . . . . . 13.674 . -2.858 . 35.967 . -0.393 -0.167 3.284 . . 17052 CTO C51 . C51 . . C . . R 0 . . . . . . . . . . 14.887 . -11.341 . 31.428 . -0.411 1.747 -5.097 . . 17052 CTO C52 . C52 . . C . . R 0 . . . . . . . . . . 14.422 . -7.413 . 35.267 . 0.678 -0.475 -0.511 . . 17052 CTO C53 . C53 . . C . . R 0 . . . . . . . . . . 12.472 . -1.894 . 36.119 . -1.063 -1.014 4.369 . . 17052 CTO C61 . C61 . . C . . N 0 . . . . . . . . . . 14.541 . -11.368 . 29.942 . -1.668 2.561 -5.410 . . 17052 CTO C62 . C62 . . C . . N 0 . . . . . . . . . . 15.829 . -7.981 . 35.360 . 2.078 -0.000 -0.905 . . 17052 CTO C63 . C63 . . C . . N 0 . . . . . . . . . . 11.146 . -2.602 . 36.397 . -1.720 -2.236 3.725 . . 17052 CTO C71 . C71 . . C . . N 0 . . . . . . . . . . 13.576 . -11.882 . 36.677 . 2.329 -2.587 -4.193 . . 17052 CTO C72 . C72 . . C . . N 0 . . . . . . . . . . 10.744 . -4.173 . 32.925 . -4.194 0.062 1.243 . . 17052 CTO C73 . C73 . . C . . N 0 . . . . . . . . . . 17.543 . -0.434 . 37.417 . 2.854 1.749 6.399 . . 17052 CTO C81 . C81 . . C . . N 0 . . . . . . . . . . 14.064 . -11.734 . 38.099 . 3.597 -3.269 -3.748 . . 17052 CTO C82 . C82 . . C . . N 0 . . . . . . . . . . 9.435 . -3.456 . 33.157 . -5.489 -0.538 1.726 . . 17052 CTO C83 . C83 . . C . . N 0 . . . . . . . . . . 18.749 . 0.207 . 36.792 . 3.359 2.952 7.153 . . 17052 CTO H11 . H11 . . H . . N 0 . . . . . . . . . . 15.371 . -9.578 . 33.422 . 1.134 0.788 -3.417 . . 17052 CTO H12 . H12 . . H . . N 0 . . . . . . . . . . 12.992 . -5.371 . 36.077 . -0.842 -1.415 1.201 . . 17052 CTO H13 . H13 . . H . . N 0 . . . . . . . . . . 13.839 . 0.431 . 36.169 . -0.486 0.256 6.415 . . 17052 CTO H21 . H21 . . H . . N 0 . . . . . . . . . . 12.973 . -11.649 . 34.168 . 0.450 -1.375 -5.460 . . 17052 CTO H22 . H22 . . H . . N 0 . . . . . . . . . . 12.902 . -5.553 . 32.936 . -2.211 0.978 -0.109 . . 17052 CTO H23 . H23 . . H . . N 0 . . . . . . . . . . 15.326 . -1.711 . 37.850 . 2.001 0.064 4.656 . . 17052 CTO H31 . H31 . . H . . N 0 . . . . . . . . . . 15.991 . -12.288 . 33.763 . 2.219 1.104 -5.688 . . 17052 CTO H32 . H32 . . H . . N 0 . . . . . . . . . . 11.728 . -7.456 . 35.071 . -1.649 -1.832 -1.167 . . 17052 CTO H33 . H33 . . H . . N 0 . . . . . . . . . . 14.831 . -1.438 . 34.807 . -0.549 1.711 4.335 . . 17052 CTO H41 . H41 . . H . . N 0 . . . . . . . . . . 13.508 . -12.927 . 32.036 . -0.535 0.556 -6.889 . . 17052 CTO H42 . H42 . . H . . N 0 . . . . . . . . . . 14.108 . -7.848 . 33.128 . -0.334 0.826 -1.898 . . 17052 CTO H43 . H43 . . H . . N 0 . . . . . . . . . . 13.793 . -3.473 . 36.889 . 0.382 -0.753 2.792 . . 17052 CTO H51 . H51 . . H . . N 0 . . . . . . . . . . 15.984 . -11.168 . 31.526 . 0.318 2.384 -4.599 . . 17052 CTO H52 . H52 . . H . . N 0 . . . . . . . . . . 13.861 . -7.689 . 36.190 . 0.709 -1.540 -0.277 . . 17052 CTO H53 . H53 . . H . . N 0 . . . . . . . . . . 12.370 . -1.359 . 35.145 . -1.823 -0.418 4.875 . . 17052 CTO H611 . H611 . . H . . N 0 . . . . . . . . . . 14.726 . -10.376 . 29.467 . -1.408 3.393 -6.065 . . 17052 CTO H612 . H612 . . H . . N 0 . . . . . . . . . . 15.275 . -11.979 . 29.368 . -2.400 1.923 -5.906 . . 17052 CTO H621 . H621 . . H . . N 0 . . . . . . . . . . 16.318 . -7.741 . 36.332 . 2.387 -0.501 -1.822 . . 17052 CTO H622 . H622 . . H . . N 0 . . . . . . . . . . 15.831 . -9.092 . 35.451 . 2.063 1.077 -1.067 . . 17052 CTO H631 . H631 . . H . . N 0 . . . . . . . . . . 10.278 . -1.927 . 36.208 . -2.413 -1.910 2.950 . . 17052 CTO H632 . H632 . . H . . N 0 . . . . . . . . . . 10.932 . -3.380 . 35.627 . -0.952 -2.870 3.282 . . 17052 CTO H811 . H811 . . H . . N 0 . . . . . . . . . . 13.451 . -12.237 . 38.882 . 3.374 -4.297 -3.459 . . 17052 CTO H812 . H812 . . H . . N 0 . . . . . . . . . . 15.123 . -12.073 . 38.171 . 4.316 -3.270 -4.567 . . 17052 CTO H813 . H813 . . H . . N 0 . . . . . . . . . . 14.181 . -10.653 . 38.347 . 4.017 -2.735 -2.896 . . 17052 CTO H821 . H821 . . H . . N 0 . . . . . . . . . . 9.110 . -2.767 . 32.342 . -6.043 0.204 2.300 . . 17052 CTO H822 . H822 . . H . . N 0 . . . . . . . . . . 8.629 . -4.195 . 33.374 . -6.085 -0.854 0.870 . . 17052 CTO H823 . H823 . . H . . N 0 . . . . . . . . . . 9.468 . -2.907 . 34.127 . -5.276 -1.400 2.359 . . 17052 CTO H831 . H831 . . H . . N 0 . . . . . . . . . . 19.699 . 0.093 . 37.363 . 4.345 2.737 7.564 . . 17052 CTO H832 . H832 . . H . . N 0 . . . . . . . . . . 18.882 . -0.164 . 35.749 . 3.426 3.804 6.475 . . 17052 CTO H833 . H833 . . H . . N 0 . . . . . . . . . . 18.549 . 1.285 . 36.592 . 2.670 3.188 7.965 . . 17052 CTO HNL . HNL . . H . . N 0 . . . . . . . . . . 15.096 . -10.691 . 36.072 . 3.201 -0.816 -4.603 . . 17052 CTO HNM . HNM . . H . . N 0 . . . . . . . . . . 10.464 . -5.105 . 34.680 . -3.560 -1.597 0.290 . . 17052 CTO HNN . HNN . . H . . N 0 . . . . . . . . . . 16.436 . 0.444 . 36.024 . 1.102 2.586 5.857 . . 17052 CTO HO2 . HO2 . . H . . N 0 . . . . . . . . . . 17.470 . -7.884 . 34.304 . 3.867 0.003 -0.146 . . 17052 CTO HO3 . HO3 . . H . . N 0 . . . . . . . . . . 10.277 . -3.582 . 37.869 . -2.830 -3.734 4.274 . . 17052 CTO HO4 . HO4 . . H . . N 0 . . . . . . . . . . 15.176 . -13.813 . 30.615 . -0.329 2.775 -7.435 . . 17052 CTO HO6 . HO6 . . H . . N 0 . . . . . . . . . . 12.996 . -11.825 . 28.781 . -3.011 3.572 -4.436 . . 17052 CTO HOD . HOD . . H . . N 0 . . . . . . . . . . 13.398 . 1.374 . 38.511 . 0.681 -1.263 7.672 . . 17052 CTO HOV . HOV . . H . . N 0 . . . . . . . . . . 15.163 . -14.488 . 33.917 . 2.131 0.504 -7.903 . . 17052 CTO HOW . HOW . . H . . N 0 . . . . . . . . . . 11.247 . -8.672 . 33.130 . -3.476 -0.741 -2.018 . . 17052 CTO HOX . HOX . . H . . N 0 . . . . . . . . . . 15.934 . -3.493 . 34.864 . 1.365 2.561 3.406 . . 17052 CTO N21 . N21 . . N . . N 0 . . . . . . . . . . 14.331 . -11.261 . 35.711 . 2.361 -1.302 -4.598 . . 17052 CTO N22 . N22 . . N . . N 0 . . . . . . . . . . 11.141 . -5.015 . 33.922 . -3.341 -0.677 0.508 . . 17052 CTO N23 . N23 . . N . . N 0 . . . . . . . . . . 16.391 . -0.296 . 36.724 . 1.647 1.785 5.802 . . 17052 CTO O13 . O13 . . O . . N 0 . . . . . . . . . . 14.158 . 0.813 . 38.412 . 1.214 -0.696 7.098 . . 17052 CTO O31 . O31 . . O . . N 0 . . . . . . . . . . 14.640 . -13.793 . 34.299 . 1.948 -0.201 -7.268 . . 17052 CTO O32 . O32 . . O . . N 0 . . . . . . . . . . 11.374 . -7.736 . 33.029 . -2.617 -0.402 -2.305 . . 17052 CTO O33 . O33 . . O . . N 0 . . . . . . . . . . 16.078 . -2.913 . 35.603 . 0.989 1.792 2.956 . . 17052 CTO O41 . O41 . . O . . N 0 . . . . . . . . . . 15.377 . -13.731 . 31.540 . 0.498 2.305 -7.266 . . 17052 CTO O42 . O42 . . O . . N 0 . . . . . . . . . . 13.290 . -9.435 . 34.258 . 0.178 -0.946 -2.830 . . 17052 CTO O43 . O43 . . O . . N 0 . . . . . . . . . . 13.439 . -3.729 . 34.841 . -1.369 0.237 2.323 . . 17052 CTO O51 . O51 . . O . . N 0 . . . . . . . . . . 14.099 . -10.256 . 32.057 . -0.752 0.658 -4.240 . . 17052 CTO O52 . O52 . . O . . N 0 . . . . . . . . . . 14.598 . -5.976 . 35.081 . 0.236 0.249 0.634 . . 17052 CTO O53 . O53 . . O . . N 0 . . . . . . . . . . 12.735 . -0.983 . 37.239 . -0.088 -1.444 5.317 . . 17052 CTO O61 . O61 . . O . . N 0 . . . . . . . . . . 13.212 . -11.809 . 29.707 . -2.223 3.067 -4.194 . . 17052 CTO O62 . O62 . . O . . N 0 . . . . . . . . . . 16.591 . -7.529 . 34.246 . 2.999 -0.312 0.141 . . 17052 CTO O63 . O63 . . O . . N 0 . . . . . . . . . . 11.102 . -3.142 . 37.697 . -2.432 -2.974 4.720 . . 17052 CTO O71 . O71 . . O . . N 0 . . . . . . . . . . 12.553 . -12.539 . 36.429 . 1.279 -3.194 -4.186 . . 17052 CTO O72 . O72 . . O . . N 0 . . . . . . . . . . 11.392 . -3.984 . 31.884 . -3.920 1.211 1.515 . . 17052 CTO O73 . O73 . . O . . N 0 . . . . . . . . . . 17.639 . -1.026 . 38.495 . 3.535 0.747 6.330 . . 17052 CTO 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 C11 C21 . . 1 . 17052 CTO 2 . SING C11 O51 . . 2 . 17052 CTO 3 . SING C11 O42 . . 3 . 17052 CTO 4 . SING C11 H11 . . 4 . 17052 CTO 5 . SING C21 N21 . . 5 . 17052 CTO 6 . SING C21 C31 . . 6 . 17052 CTO 7 . SING C21 H21 . . 7 . 17052 CTO 8 . SING N21 C71 . . 8 . 17052 CTO 9 . SING N21 HNL . . 9 . 17052 CTO 10 . DOUB C71 O71 . . 10 . 17052 CTO 11 . SING C71 C81 . . 11 . 17052 CTO 12 . SING C81 H811 . . 12 . 17052 CTO 13 . SING C81 H812 . . 13 . 17052 CTO 14 . SING C81 H813 . . 14 . 17052 CTO 15 . SING C31 O31 . . 15 . 17052 CTO 16 . SING C31 C41 . . 16 . 17052 CTO 17 . SING C31 H31 . . 17 . 17052 CTO 18 . SING O31 HOV . . 18 . 17052 CTO 19 . SING C41 O41 . . 19 . 17052 CTO 20 . SING C41 C51 . . 20 . 17052 CTO 21 . SING C41 H41 . . 21 . 17052 CTO 22 . SING O41 HO4 . . 22 . 17052 CTO 23 . SING C51 O51 . . 23 . 17052 CTO 24 . SING C51 C61 . . 24 . 17052 CTO 25 . SING C51 H51 . . 25 . 17052 CTO 26 . SING C61 O61 . . 26 . 17052 CTO 27 . SING C61 H611 . . 27 . 17052 CTO 28 . SING C61 H612 . . 28 . 17052 CTO 29 . SING O61 HO6 . . 29 . 17052 CTO 30 . SING C12 C22 . . 30 . 17052 CTO 31 . SING C12 O52 . . 31 . 17052 CTO 32 . SING C12 O43 . . 32 . 17052 CTO 33 . SING C12 H12 . . 33 . 17052 CTO 34 . SING C22 N22 . . 34 . 17052 CTO 35 . SING C22 C32 . . 35 . 17052 CTO 36 . SING C22 H22 . . 36 . 17052 CTO 37 . SING N22 C72 . . 37 . 17052 CTO 38 . SING N22 HNM . . 38 . 17052 CTO 39 . DOUB C72 O72 . . 39 . 17052 CTO 40 . SING C72 C82 . . 40 . 17052 CTO 41 . SING C82 H821 . . 41 . 17052 CTO 42 . SING C82 H822 . . 42 . 17052 CTO 43 . SING C82 H823 . . 43 . 17052 CTO 44 . SING C32 O32 . . 44 . 17052 CTO 45 . SING C32 C42 . . 45 . 17052 CTO 46 . SING C32 H32 . . 46 . 17052 CTO 47 . SING O32 HOW . . 47 . 17052 CTO 48 . SING C42 O42 . . 48 . 17052 CTO 49 . SING C42 C52 . . 49 . 17052 CTO 50 . SING C42 H42 . . 50 . 17052 CTO 51 . SING C52 O52 . . 51 . 17052 CTO 52 . SING C52 C62 . . 52 . 17052 CTO 53 . SING C52 H52 . . 53 . 17052 CTO 54 . SING C62 O62 . . 54 . 17052 CTO 55 . SING C62 H621 . . 55 . 17052 CTO 56 . SING C62 H622 . . 56 . 17052 CTO 57 . SING O62 HO2 . . 57 . 17052 CTO 58 . SING C13 O13 . . 58 . 17052 CTO 59 . SING C13 C23 . . 59 . 17052 CTO 60 . SING C13 O53 . . 60 . 17052 CTO 61 . SING C13 H13 . . 61 . 17052 CTO 62 . SING O13 HOD . . 62 . 17052 CTO 63 . SING C23 N23 . . 63 . 17052 CTO 64 . SING C23 C33 . . 64 . 17052 CTO 65 . SING C23 H23 . . 65 . 17052 CTO 66 . SING N23 C73 . . 66 . 17052 CTO 67 . SING N23 HNN . . 67 . 17052 CTO 68 . DOUB C73 O73 . . 68 . 17052 CTO 69 . SING C73 C83 . . 69 . 17052 CTO 70 . SING C83 H831 . . 70 . 17052 CTO 71 . SING C83 H832 . . 71 . 17052 CTO 72 . SING C83 H833 . . 72 . 17052 CTO 73 . SING C33 O33 . . 73 . 17052 CTO 74 . SING C33 C43 . . 74 . 17052 CTO 75 . SING C33 H33 . . 75 . 17052 CTO 76 . SING O33 HOX . . 76 . 17052 CTO 77 . SING C43 O43 . . 77 . 17052 CTO 78 . SING C43 C53 . . 78 . 17052 CTO 79 . SING C43 H43 . . 79 . 17052 CTO 80 . SING C53 O53 . . 80 . 17052 CTO 81 . SING C53 C63 . . 81 . 17052 CTO 82 . SING C53 H53 . . 82 . 17052 CTO 83 . SING C63 O63 . . 83 . 17052 CTO 84 . SING C63 H631 . . 84 . 17052 CTO 85 . SING C63 H632 . . 85 . 17052 CTO 86 . SING O63 HO3 . . 86 . 17052 CTO stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17052 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% 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 'potassium phosphate' 'natural abundance' . . . . . . 0.1 . . M . . . . 17052 1 2 'sodium chloride' 'natural abundance' . . . . . . 0.15 . . mM . . . . 17052 1 3 'sodium azide' 'natural abundance' . . . . . . 0.1 . . % . . . . 17052 1 4 BLBC '[U-98% 15N]' . . 1 $BLBC . . 1.24 . . mM . . . . 17052 1 5 CTO 'natural abundance' . . 2 $CTO . . 32 . . mM . . . . 17052 1 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17052 1 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17052 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 17052 _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 6.0 . pH 17052 1 pressure 1 . atm 17052 1 temperature 303 . K 17052 1 stop_ save_ ############################ # Computer software used # ############################ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 17052 _Software.ID 1 _Software.Name FELIX _Software.Version 95 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 17052 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17052 1 stop_ save_ save_HYDRO _Software.Sf_category software _Software.Sf_framecode HYDRO _Software.Entry_ID 17052 _Software.ID 2 _Software.Name HYDRO _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID '(Gacia de la Torre, J., Navarro, S., Lopez Martinez, M., Diaz, F., & Lopez Cascales, J, 1994)' . . 17052 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'calculation execution' 17052 2 stop_ save_ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 17052 _Software.ID 3 _Software.Name X-PLOR _Software.Version 3.840 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Brunger . . 17052 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17052 3 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 17052 _Software.ID 4 _Software.Name Molmol _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 17052 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID visualization 17052 4 stop_ save_ save_Procheck _Software.Sf_category software _Software.Sf_framecode Procheck _Software.Entry_ID 17052 _Software.ID 5 _Software.Name Procheck _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laskowski, MacArthur, Smith, Jones, Hutchinson, Morris, Moss and Tho' . . 17052 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'angle comparison' 17052 5 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 17052 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Omega _NMR_spectrometer.Model n/a _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 17052 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 17052 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityPlus _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 17052 _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 Omega n/a . 500 . . . 17052 1 2 spectrometer_2 Varian Unity . 500 . . . 17052 1 3 spectrometer_3 Varian UnityPlus . 600 . . . 17052 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 17052 _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 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17052 1 stop_ save_ save_binding_data _Binding_value_list.Sf_category binding_data _Binding_value_list.Sf_framecode binding_data _Binding_value_list.Entry_ID 17052 _Binding_value_list.ID 1 _Binding_value_list.Sample_condition_list_ID 1 _Binding_value_list.Sample_condition_list_label $sample_conditions_1 _Binding_value_list.Details . _Binding_value_list.Text_data_format . _Binding_value_list.Text_data . loop_ _Binding_experiment.Experiment_ID _Binding_experiment.Experiment_name _Binding_experiment.Sample_ID _Binding_experiment.Sample_label _Binding_experiment.Sample_state _Binding_experiment.Entry_ID _Binding_experiment.Binding_value_list_ID 1 '2D 1H-15N HSQC' 1 $sample_1 isotropic 17052 1 stop_ loop_ _Binding_software.Software_ID _Binding_software.Software_label _Binding_software.Method_ID _Binding_software.Method_label _Binding_software.Entry_ID _Binding_software.Binding_value_list_ID 1 $Felix . . 17052 1 2 $HYDRO . . 17052 1 3 $X-PLOR . . 17052 1 4 $Molmol . . 17052 1 5 $Procheck . . 17052 1 stop_ loop_ _Binding_result.ID _Binding_result.Experiment_ID _Binding_result.Assembly_ID _Binding_result.Atm_obs_assembly_atom_ID _Binding_result.Atm_obs_entity_assembly_ID _Binding_result.Atm_obs_entity_ID _Binding_result.Atm_obs_comp_index_ID _Binding_result.Atm_obs_seq_ID _Binding_result.Atm_obs_comp_ID _Binding_result.Atm_obs_atom_ID _Binding_result.Atm_obs_atom_type _Binding_result.Atm_obs_atom_isotope_number _Binding_result.Resonance_ID _Binding_result.Atm_obs_auth_entity_assembly_ID _Binding_result.Atm_obs_auth_seq_ID _Binding_result.Atm_obs_auth_comp_ID _Binding_result.Atm_obs_auth_atom_ID _Binding_result.Expt_observed_param _Binding_result.Val_type _Binding_result.Val _Binding_result.Val_err _Binding_result.Val_units _Binding_result.Entry_ID _Binding_result.Binding_value_list_ID 1 1 1 . 1 1 . . . . . . . . . . . 'chemical shifts' Kd 1.1 0.2 kM 17052 1 2 1 2 . 1 1 . . . . . . . . . . . 'chemical shifts' Kd 0.6 0.2 kM 17052 1 stop_ loop_ _Binding_partners.Binding_result_ID _Binding_partners.Assembly_ID _Binding_partners.Entity_assembly_ID _Binding_partners.Entity_assembly_name _Binding_partners.Entity_ID _Binding_partners.Entity_label _Binding_partners.Entry_ID _Binding_partners.Binding_value_list_ID 1 1 1 BLBC 1 $BLBC 17052 1 1 1 2 CTO 2 $CTO 17052 1 2 2 1 BLBC 1 $BLBC 17052 1 2 2 2 CTO 2 $CTO 17052 1 stop_ save_