data_16457 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16457 _Entry.Title ; The Structural Basis for the Ligand Specificity of Family 2 Carbohydrate-binding Modules ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-08-19 _Entry.Accession_date 2009-08-19 _Entry.Last_release_date 2010-03-08 _Entry.Original_release_date 2010-03-08 _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 Peter Simpson . J. . 16457 2 Hefang Xie . . . 16457 3 David Bolam . N. . 16457 4 Harry Gilbert . J. . 16457 5 Michael Williamson . P. . 16457 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID binding_constants 1 16457 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'binding constants' 8 16457 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 . . 2010-03-08 2009-08-19 original author . 16457 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16457 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 10973978 _Citation.Full_citation . _Citation.Title 'The Structurl Basis for the Ligand Specificity of Family 2 Carbohydrate-binding Modules' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'Journal of Biological Chemistry' _Citation.Journal_volume 275 _Citation.Journal_issue 52 _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 41137 _Citation.Page_last 41142 _Citation.Year 2000 _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 Peter Simpson . J. . 16457 1 2 Hefang Xie . . . 16457 1 3 David Bolam . N. . 16457 1 4 Harry Gilbert . J. . 16457 1 5 Michael Williamson . P. . 16457 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16457 _Assembly.ID 1 _Assembly.Name CBM2b/cellohexaose _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 'CBM2b R262G' 1 $CBM2b_R262G A . yes native no no . . . 16457 1 2 cellohexaose 2 $entity_CE6 A . yes non-polymer no no . . . 16457 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CBM2b_R262G _Entity.Sf_category entity _Entity.Sf_framecode CBM2b_R262G _Entity.Entry_ID 16457 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CBM2b_R262G _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 ; STGCSVTATRAEEWSDGFNV TYSVSGSSAWTVNLALNGSQ TIQASWNANVTGSGSTRTVT PNGSGNTVMKNGSSTTPAAT CAGS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 246,S _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 84 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation R262G _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 . SER . 16457 1 2 . THR . 16457 1 3 . GLY . 16457 1 4 . CYS . 16457 1 5 . SER . 16457 1 6 . VAL . 16457 1 7 . THR . 16457 1 8 . ALA . 16457 1 9 . THR . 16457 1 10 . ARG . 16457 1 11 . ALA . 16457 1 12 . GLU . 16457 1 13 . GLU . 16457 1 14 . TRP . 16457 1 15 . SER . 16457 1 16 . ASP . 16457 1 17 . GLY . 16457 1 18 . PHE . 16457 1 19 . ASN . 16457 1 20 . VAL . 16457 1 21 . THR . 16457 1 22 . TYR . 16457 1 23 . SER . 16457 1 24 . VAL . 16457 1 25 . SER . 16457 1 26 . GLY . 16457 1 27 . SER . 16457 1 28 . SER . 16457 1 29 . ALA . 16457 1 30 . TRP . 16457 1 31 . THR . 16457 1 32 . VAL . 16457 1 33 . ASN . 16457 1 34 . LEU . 16457 1 35 . ALA . 16457 1 36 . LEU . 16457 1 37 . ASN . 16457 1 38 . GLY . 16457 1 39 . SER . 16457 1 40 . GLN . 16457 1 41 . THR . 16457 1 42 . ILE . 16457 1 43 . GLN . 16457 1 44 . ALA . 16457 1 45 . SER . 16457 1 46 . TRP . 16457 1 47 . ASN . 16457 1 48 . ALA . 16457 1 49 . ASN . 16457 1 50 . VAL . 16457 1 51 . THR . 16457 1 52 . GLY . 16457 1 53 . SER . 16457 1 54 . GLY . 16457 1 55 . SER . 16457 1 56 . THR . 16457 1 57 . ARG . 16457 1 58 . THR . 16457 1 59 . VAL . 16457 1 60 . THR . 16457 1 61 . PRO . 16457 1 62 . ASN . 16457 1 63 . GLY . 16457 1 64 . SER . 16457 1 65 . GLY . 16457 1 66 . ASN . 16457 1 67 . THR . 16457 1 68 . VAL . 16457 1 69 . MET . 16457 1 70 . LYS . 16457 1 71 . ASN . 16457 1 72 . GLY . 16457 1 73 . SER . 16457 1 74 . SER . 16457 1 75 . THR . 16457 1 76 . THR . 16457 1 77 . PRO . 16457 1 78 . ALA . 16457 1 79 . ALA . 16457 1 80 . THR . 16457 1 81 . CYS . 16457 1 82 . ALA . 16457 1 83 . GLY . 16457 1 84 . SER . 16457 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 16457 1 . THR 2 2 16457 1 . GLY 3 3 16457 1 . CYS 4 4 16457 1 . SER 5 5 16457 1 . VAL 6 6 16457 1 . THR 7 7 16457 1 . ALA 8 8 16457 1 . THR 9 9 16457 1 . ARG 10 10 16457 1 . ALA 11 11 16457 1 . GLU 12 12 16457 1 . GLU 13 13 16457 1 . TRP 14 14 16457 1 . SER 15 15 16457 1 . ASP 16 16 16457 1 . GLY 17 17 16457 1 . PHE 18 18 16457 1 . ASN 19 19 16457 1 . VAL 20 20 16457 1 . THR 21 21 16457 1 . TYR 22 22 16457 1 . SER 23 23 16457 1 . VAL 24 24 16457 1 . SER 25 25 16457 1 . GLY 26 26 16457 1 . SER 27 27 16457 1 . SER 28 28 16457 1 . ALA 29 29 16457 1 . TRP 30 30 16457 1 . THR 31 31 16457 1 . VAL 32 32 16457 1 . ASN 33 33 16457 1 . LEU 34 34 16457 1 . ALA 35 35 16457 1 . LEU 36 36 16457 1 . ASN 37 37 16457 1 . GLY 38 38 16457 1 . SER 39 39 16457 1 . GLN 40 40 16457 1 . THR 41 41 16457 1 . ILE 42 42 16457 1 . GLN 43 43 16457 1 . ALA 44 44 16457 1 . SER 45 45 16457 1 . TRP 46 46 16457 1 . ASN 47 47 16457 1 . ALA 48 48 16457 1 . ASN 49 49 16457 1 . VAL 50 50 16457 1 . THR 51 51 16457 1 . GLY 52 52 16457 1 . SER 53 53 16457 1 . GLY 54 54 16457 1 . SER 55 55 16457 1 . THR 56 56 16457 1 . ARG 57 57 16457 1 . THR 58 58 16457 1 . VAL 59 59 16457 1 . THR 60 60 16457 1 . PRO 61 61 16457 1 . ASN 62 62 16457 1 . GLY 63 63 16457 1 . SER 64 64 16457 1 . GLY 65 65 16457 1 . ASN 66 66 16457 1 . THR 67 67 16457 1 . VAL 68 68 16457 1 . MET 69 69 16457 1 . LYS 70 70 16457 1 . ASN 71 71 16457 1 . GLY 72 72 16457 1 . SER 73 73 16457 1 . SER 74 74 16457 1 . THR 75 75 16457 1 . THR 76 76 16457 1 . PRO 77 77 16457 1 . ALA 78 78 16457 1 . ALA 79 79 16457 1 . THR 80 80 16457 1 . CYS 81 81 16457 1 . ALA 82 82 16457 1 . GLY 83 83 16457 1 . SER 84 84 16457 1 stop_ save_ save_entity_CE6 _Entity.Sf_category entity _Entity.Sf_framecode entity_CE6 _Entity.Entry_ID 16457 _Entity.ID 2 _Entity.BMRB_code CE6 _Entity.Name CELLOHEXAOSE _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 CE6 _Entity.Nonpolymer_comp_label $chem_comp_CE6 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 990.859 _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 CELLOHEXAOSE BMRB 16457 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID CELLOHEXAOSE BMRB 16457 2 CE6 'Three letter code' 16457 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 CE6 $chem_comp_CE6 16457 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 CE6 C1A 16457 2 2 1 CE6 C1B 16457 2 3 1 CE6 C1C 16457 2 4 1 CE6 C1D 16457 2 5 1 CE6 C1E 16457 2 6 1 CE6 C1F 16457 2 7 1 CE6 C2A 16457 2 8 1 CE6 C2B 16457 2 9 1 CE6 C2C 16457 2 10 1 CE6 C2D 16457 2 11 1 CE6 C2E 16457 2 12 1 CE6 C2F 16457 2 13 1 CE6 C3A 16457 2 14 1 CE6 C3B 16457 2 15 1 CE6 C3C 16457 2 16 1 CE6 C3D 16457 2 17 1 CE6 C3E 16457 2 18 1 CE6 C3F 16457 2 19 1 CE6 C4A 16457 2 20 1 CE6 C4B 16457 2 21 1 CE6 C4C 16457 2 22 1 CE6 C4D 16457 2 23 1 CE6 C4E 16457 2 24 1 CE6 C4F 16457 2 25 1 CE6 C5A 16457 2 26 1 CE6 C5B 16457 2 27 1 CE6 C5C 16457 2 28 1 CE6 C5D 16457 2 29 1 CE6 C5E 16457 2 30 1 CE6 C5F 16457 2 31 1 CE6 C6A 16457 2 32 1 CE6 C6B 16457 2 33 1 CE6 C6C 16457 2 34 1 CE6 C6D 16457 2 35 1 CE6 C6E 16457 2 36 1 CE6 C6F 16457 2 37 1 CE6 H1A 16457 2 38 1 CE6 H1B 16457 2 39 1 CE6 H1C 16457 2 40 1 CE6 H1D 16457 2 41 1 CE6 H1E 16457 2 42 1 CE6 H1F 16457 2 43 1 CE6 H2A 16457 2 44 1 CE6 H2B 16457 2 45 1 CE6 H2C 16457 2 46 1 CE6 H2D 16457 2 47 1 CE6 H2E 16457 2 48 1 CE6 H2F 16457 2 49 1 CE6 H3A 16457 2 50 1 CE6 H3B 16457 2 51 1 CE6 H3C 16457 2 52 1 CE6 H3D 16457 2 53 1 CE6 H3E 16457 2 54 1 CE6 H3F 16457 2 55 1 CE6 H4A 16457 2 56 1 CE6 H4B 16457 2 57 1 CE6 H4C 16457 2 58 1 CE6 H4D 16457 2 59 1 CE6 H4E 16457 2 60 1 CE6 H4F 16457 2 61 1 CE6 H5A 16457 2 62 1 CE6 H5B 16457 2 63 1 CE6 H5C 16457 2 64 1 CE6 H5D 16457 2 65 1 CE6 H5E 16457 2 66 1 CE6 H5F 16457 2 67 1 CE6 H6A1 16457 2 68 1 CE6 H6A2 16457 2 69 1 CE6 H6B1 16457 2 70 1 CE6 H6B2 16457 2 71 1 CE6 H6C1 16457 2 72 1 CE6 H6C2 16457 2 73 1 CE6 H6D1 16457 2 74 1 CE6 H6D2 16457 2 75 1 CE6 H6E1 16457 2 76 1 CE6 H6E2 16457 2 77 1 CE6 H6F1 16457 2 78 1 CE6 H6F2 16457 2 79 1 CE6 HO1A 16457 2 80 1 CE6 HO2A 16457 2 81 1 CE6 HO2B 16457 2 82 1 CE6 HO2C 16457 2 83 1 CE6 HO2D 16457 2 84 1 CE6 HO2E 16457 2 85 1 CE6 HO2F 16457 2 86 1 CE6 HO3A 16457 2 87 1 CE6 HO3B 16457 2 88 1 CE6 HO3C 16457 2 89 1 CE6 HO3D 16457 2 90 1 CE6 HO3E 16457 2 91 1 CE6 HO3F 16457 2 92 1 CE6 HO4F 16457 2 93 1 CE6 HO6A 16457 2 94 1 CE6 HO6B 16457 2 95 1 CE6 HO6C 16457 2 96 1 CE6 HO6D 16457 2 97 1 CE6 HO6E 16457 2 98 1 CE6 HO6F 16457 2 99 1 CE6 O1A 16457 2 100 1 CE6 O2A 16457 2 101 1 CE6 O2B 16457 2 102 1 CE6 O2C 16457 2 103 1 CE6 O2D 16457 2 104 1 CE6 O2E 16457 2 105 1 CE6 O2F 16457 2 106 1 CE6 O3A 16457 2 107 1 CE6 O3B 16457 2 108 1 CE6 O3C 16457 2 109 1 CE6 O3D 16457 2 110 1 CE6 O3E 16457 2 111 1 CE6 O3F 16457 2 112 1 CE6 O4A 16457 2 113 1 CE6 O4B 16457 2 114 1 CE6 O4C 16457 2 115 1 CE6 O4D 16457 2 116 1 CE6 O4E 16457 2 117 1 CE6 O4F 16457 2 118 1 CE6 O5A 16457 2 119 1 CE6 O5B 16457 2 120 1 CE6 O5C 16457 2 121 1 CE6 O5D 16457 2 122 1 CE6 O5E 16457 2 123 1 CE6 O5F 16457 2 124 1 CE6 O6A 16457 2 125 1 CE6 O6B 16457 2 126 1 CE6 O6C 16457 2 127 1 CE6 O6D 16457 2 128 1 CE6 O6E 16457 2 129 1 CE6 O6F 16457 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 16457 _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 $CBM2b_R262G . 1708 organism . 'Cellulomonas fimi' 'Cellulomonas fimi' . . Bacteria . Cellulomonas fimi . . . . . . . . . . . . . . . . . . . . . 16457 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 16457 _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 $CBM2b_R262G . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 DE3 . . . . . . . . . . . . . . pET16b . . . . . . 16457 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CE6 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CE6 _Chem_comp.Entry_ID 16457 _Chem_comp.ID CE6 _Chem_comp.Provenance PDB _Chem_comp.Name CELLOHEXAOSE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CE6 _Chem_comp.PDB_code CE6 _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 CE6 _Chem_comp.Number_atoms_all 129 _Chem_comp.Number_atoms_nh 67 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C36H62O31/c37-1-7-13(43)14(44)21(51)32(58-7)64-27-9(3-39)60-34(23(53)16(27)46)66-29-11(5-41)62-36(25(55)18(29)48)67-30-12(6-42)61-35(24(54)19(30)49)65-28-10(4-40)59-33(22(52)17(28)47)63-26-8(2-38)57-31(56)20(50)15(26)45/h7-56H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32+,33+,34+,35+,36+/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C36 H62 O31' _Chem_comp.Formula_weight 990.859 _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 . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)O)CO)CO)CO)CO)CO)O)O)O)O SMILES 'OpenEye OEToolkits' 1.7.6 16457 CE6 C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)O)CO)CO)CO)CO)CO)O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 16457 CE6 InChI=1S/C36H62O31/c37-1-7-13(43)14(44)21(51)32(58-7)64-27-9(3-39)60-34(23(53)16(27)46)66-29-11(5-41)62-36(25(55)18(29)48)67-30-12(6-42)61-35(24(54)19(30)49)65-28-10(4-40)59-33(22(52)17(28)47)63-26-8(2-38)57-31(56)20(50)15(26)45/h7-56H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32+,33+,34+,35+,36+/m1/s1 InChI InChI 1.03 16457 CE6 O(C3C(OC(OC2C(O)C(O)C(OC1C(O)C(O)C(O)OC1CO)OC2CO)C(O)C3O)CO)C6OC(C(OC5OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C5O)C(O)C6O)CO SMILES ACDLabs 12.01 16457 CE6 OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]3CO)O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@@H]4CO)O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@@H]5CO)O[C@H]6[C@H](O)[C@@H](O)[C@H](O)O[C@@H]6CO)[C@H](O)[C@@H](O)[C@@H]1O SMILES_CANONICAL CACTVS 3.370 16457 CE6 OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O[CH]2CO)O[CH]3[CH](O)[CH](O)[CH](O[CH]3CO)O[CH]4[CH](O)[CH](O)[CH](O[CH]4CO)O[CH]5[CH](O)[CH](O)[CH](O[CH]5CO)O[CH]6[CH](O)[CH](O)[CH](O)O[CH]6CO)[CH](O)[CH](O)[CH]1O SMILES CACTVS 3.370 16457 CE6 OCIBBXPLUVYKCH-FYTDUCIRSA-N InChIKey InChI 1.03 16457 CE6 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-(hydroxymethyl)-6-[2-(hydroxymethyl)-6-[2-(hydroxymethyl)-6-[2-(hydroxymethyl)-6-[2-(hydroxymethyl)-6-[2-(hydroxymethyl)-4,5,6-tris(oxidanyl)oxan-3-yl]oxy-4,5-bis(oxidanyl)oxan-3-yl]oxy-4,5-bis(oxidanyl)oxan-3-yl]oxy-4,5-bis(oxidanyl)oxan-3-yl]oxy-4,5-bis(oxidanyl)oxan-3-yl]oxy-oxane-3,4,5-triol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 16457 CE6 beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranose 'SYSTEMATIC NAME' ACDLabs 12.01 16457 CE6 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 C1A C1A C1A C1A . C . . R 0 . . . 1 no no . . . . 5.784 . 41.042 . 10.425 . 14.060 -0.163 -0.636 1 . 16457 CE6 C2A C2A C2A C2A . C . . R 0 . . . 1 no no . . . . 6.428 . 40.236 . 9.296 . 12.904 -1.040 -1.125 2 . 16457 CE6 C3A C3A C3A C3A . C . . R 0 . . . 1 no no . . . . 7.477 . 41.110 . 8.604 . 11.606 -0.227 -1.087 3 . 16457 CE6 C4A C4A C4A C4A . C . . S 0 . . . 1 no no . . . . 6.815 . 42.399 . 8.112 . 11.382 0.290 0.338 4 . 16457 CE6 C5A C5A C5A C5A . C . . R 0 . . . 1 no no . . . . 6.140 . 43.077 . 9.295 . 12.597 1.115 0.770 5 . 16457 CE6 C6A C6A C6A C6A . C . . N 0 . . . 1 no no . . . . 5.449 . 44.355 . 8.821 . 12.407 1.585 2.214 6 . 16457 CE6 O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 7.038 . 39.062 . 9.839 . 13.161 -1.466 -2.464 7 . 16457 CE6 O3A O3A O3A O3A . O . . N 0 . . . 1 no no . . . . 8.050 . 40.397 . 7.504 . 10.509 -1.059 -1.471 8 . 16457 CE6 O4A O4A O4A O4A . O . . N 0 . . . 1 no no . . . . 7.786 . 43.310 . 7.575 . 10.212 1.110 0.370 9 . 16457 CE6 O5A O5A O5A O5A . O . . N 0 . . . 1 no no . . . . 5.154 . 42.203 . 9.866 . 13.774 0.309 0.682 10 . 16457 CE6 O6A O6A O6A O6A . O . . N 0 . . . 1 no no . . . . 4.394 . 44.013 . 7.916 . 13.485 2.450 2.578 11 . 16457 CE6 C1B C1B C1B C1B . C . . S 0 . . . 1 no no . . . . 7.931 . 43.098 . 6.164 . 9.007 0.394 0.649 12 . 16457 CE6 C2B C2B C2B C2B . C . . R 0 . . . 1 no no . . . . 8.129 . 44.449 . 5.473 . 7.845 1.381 0.782 13 . 16457 CE6 C3B C3B C3B C3B . C . . R 0 . . . 1 no no . . . . 8.216 . 44.229 . 3.962 . 6.548 0.602 1.022 14 . 16457 CE6 C4B C4B C4B C4B . C . . S 0 . . . 1 no no . . . . 9.267 . 43.171 . 3.628 . 6.341 -0.388 -0.128 15 . 16457 CE6 C5B C5B C5B C5B . C . . R 0 . . . 1 no no . . . . 9.139 . 41.942 . 4.515 . 7.561 -1.307 -0.226 16 . 16457 CE6 C6B C6B C6B C6B . C . . N 0 . . . 1 no no . . . . 10.321 . 41.008 . 4.254 . 7.388 -2.260 -1.410 17 . 16457 CE6 O2B O2B O2B O2B . O . . N 0 . . . 1 no no . . . . 7.008 . 45.288 . 5.759 . 8.087 2.257 1.885 18 . 16457 CE6 O3B O3B O3B O3B . O . . N 0 . . . 1 no no . . . . 8.582 . 45.467 . 3.343 . 5.447 1.512 1.074 19 . 16457 CE6 O4B O4B O4B O4B . O . . N 0 . . . 1 no no . . . . 9.098 . 42.761 . 2.263 . 5.172 -1.171 0.121 20 . 16457 CE6 O5B O5B O5B O5B . O . . N 0 . . . 1 no no . . . . 9.081 . 42.280 . 5.910 . 8.737 -0.518 -0.418 21 . 16457 CE6 O6B O6B O6B O6B . O . . N 0 . . . 1 no no . . . . 10.209 . 39.855 . 5.093 . 8.470 -3.194 -1.432 22 . 16457 CE6 C1C C1C C1C C1C . C . . S 0 . . . 1 no no . . . . 10.151 . 43.280 . 1.442 . 3.970 -0.606 -0.407 23 . 16457 CE6 C2C C2C C2C C2C . C . . R 0 . . . 1 no no . . . . 10.071 . 42.609 . 0.070 . 2.810 -1.582 -0.193 24 . 16457 CE6 C3C C3C C3C C3C . C . . R 0 . . . 1 no no . . . . 11.207 . 43.124 . -0.814 . 1.516 -0.944 -0.707 25 . 16457 CE6 C4C C4C C4C C4C . C . . S 0 . . . 1 no no . . . . 11.180 . 44.655 . -0.868 . 1.295 0.389 0.013 26 . 16457 CE6 C5C C5C C5C C5C . C . . R 0 . . . 1 no no . . . . 11.096 . 45.227 . 0.539 . 2.513 1.288 -0.209 27 . 16457 CE6 C6C C6C C6C C6C . C . . N 0 . . . 1 no no . . . . 10.980 . 46.752 . 0.473 . 2.326 2.600 0.557 28 . 16457 CE6 O2C O2C O2C O2C . O . . N 0 . . . 1 no no . . . . 10.187 . 41.194 . 0.237 . 3.065 -2.791 -0.910 29 . 16457 CE6 O3C O3C O3C O3C . O . . N 0 . . . 1 no no . . . . 11.049 . 42.581 . -2.128 . 0.415 -1.818 -0.444 30 . 16457 CE6 O4C O4C O4C O4C . O . . N 0 . . . 1 no no . . . . 12.385 . 45.168 . -1.454 . 0.128 1.027 -0.510 31 . 16457 CE6 O5C O5C O5C O5C . O . . N 0 . . . 1 no no . . . . 9.980 . 44.694 . 1.266 . 3.687 0.624 0.263 32 . 16457 CE6 O6C O6C O6C O6C . O . . N 0 . . . 1 no no . . . . 9.782 . 47.108 . -0.221 . 3.408 3.485 0.257 33 . 16457 CE6 C1D C1D C1D C1D . C . . S 0 . . . 1 no no . . . . 12.281 . 45.374 . -2.870 . -1.079 0.682 0.172 34 . 16457 CE6 C2D C2D C2D C2D . C . . R 0 . . . 1 no no . . . . 13.449 . 46.275 . -3.278 . -2.237 1.511 -0.389 35 . 16457 CE6 C3D C3D C3D C3D . C . . R 0 . . . 1 no no . . . . 13.487 . 46.448 . -4.797 . -3.537 1.093 0.305 36 . 16457 CE6 C4D C4D C4D C4D . C . . S 0 . . . 1 no no . . . . 13.512 . 45.073 . -5.464 . -3.749 -0.411 0.104 37 . 16457 CE6 C5D C5D C5D C5D . C . . R 0 . . . 1 no no . . . . 12.295 . 44.295 . -4.986 . -2.532 -1.166 0.646 38 . 16457 CE6 C6D C6D C6D C6D . C . . N 0 . . . 1 no no . . . . 12.260 . 42.918 . -5.653 . -2.709 -2.665 0.395 39 . 16457 CE6 O2D O2D O2D O2D . O . . N 0 . . . 1 no no . . . . 13.287 . 47.556 . -2.664 . -1.992 2.898 -0.147 40 . 16457 CE6 O3D O3D O3D O3D . O . . N 0 . . . 1 no no . . . . 14.660 . 47.181 . -5.162 . -4.635 1.810 -0.264 41 . 16457 CE6 O4D O4D O4D O4D . O . . N 0 . . . 1 no no . . . . 13.471 . 45.225 . -6.891 . -4.921 -0.827 0.808 42 . 16457 CE6 O5D O5D O5D O5D . O . . N 0 . . . 1 no no . . . . 12.350 . 44.117 . -3.561 . -1.354 -0.707 -0.020 43 . 16457 CE6 O6D O6D O6D O6D . O . . N 0 . . . 1 no no . . . . 13.422 . 42.178 . -5.268 . -1.631 -3.380 1.002 44 . 16457 CE6 O2F O2F O2F O2F . O . . N 0 . . . 1 no no . . . . 20.867 . 43.713 . -9.595 . -12.067 2.058 -2.117 45 . 16457 CE6 C2F C2F C2F C2F . C . . R 0 . . . 1 no no . . . . 20.182 . 43.946 . -10.827 . -12.319 0.863 -1.376 46 . 16457 CE6 C3F C3F C3F C3F . C . . S 0 . . . 1 no no . . . . 21.073 . 44.749 . -11.779 . -13.620 1.017 -0.583 47 . 16457 CE6 O3F O3F O3F O3F . O . . N 0 . . . 1 no no . . . . 22.217 . 43.966 . -12.130 . -14.715 1.179 -1.487 48 . 16457 CE6 C4F C4F C4F C4F . C . . S 0 . . . 1 no no . . . . 20.282 . 45.082 . -13.043 . -13.839 -0.239 0.267 49 . 16457 CE6 O4F O4F O4F O4F . O . . N 0 . . . 1 no no . . . . 21.058 . 45.946 . -13.879 . -15.012 -0.076 1.066 50 . 16457 CE6 C5F C5F C5F C5F . C . . R 0 . . . 1 no no . . . . 18.972 . 45.778 . -12.666 . -12.625 -0.447 1.177 51 . 16457 CE6 C6F C6F C6F C6F . C . . N 0 . . . 1 no no . . . . 18.168 . 46.068 . -13.933 . -12.809 -1.733 1.986 52 . 16457 CE6 O6F O6F O6F O6F . O . . N 0 . . . 1 no no . . . . 17.820 . 44.828 . -14.557 . -11.734 -1.867 2.918 53 . 16457 CE6 O5F O5F O5F O5F . O . . N 0 . . . 1 no no . . . . 18.199 . 44.923 . -11.809 . -11.445 -0.552 0.378 54 . 16457 CE6 C1F C1F C1F C1F . C . . S 0 . . . 1 no no . . . . 18.874 . 44.696 . -10.563 . -11.164 0.612 -0.403 55 . 16457 CE6 O4E O4E O4E O4E . O . . N 0 . . . 1 no no . . . . 18.048 . 43.882 . -9.716 . -9.955 0.411 -1.139 56 . 16457 CE6 C4E C4E C4E C4E . C . . S 0 . . . 1 no no . . . . 16.897 . 44.612 . -9.266 . -8.792 0.279 -0.320 57 . 16457 CE6 C5E C5E C5E C5E . C . . R 0 . . . 1 no no . . . . 16.969 . 44.778 . -7.755 . -7.569 0.798 -1.082 58 . 16457 CE6 O5E O5E O5E O5E . O . . N 0 . . . 1 no no . . . . 15.791 . 45.416 . -7.236 . -6.398 0.612 -0.284 59 . 16457 CE6 C6E C6E C6E C6E . C . . N 0 . . . 1 no no . . . . 18.209 . 45.602 . -7.401 . -7.750 2.287 -1.383 60 . 16457 CE6 O6E O6E O6E O6E . O . . N 0 . . . 1 no no . . . . 18.286 . 45.770 . -5.983 . -6.665 2.744 -2.194 61 . 16457 CE6 C3E C3E C3E C3E . C . . R 0 . . . 1 no no . . . . 15.629 . 43.842 . -9.637 . -8.576 -1.196 0.031 62 . 16457 CE6 O3E O3E O3E O3E . O . . N 0 . . . 1 no no . . . . 15.471 . 43.841 . -11.058 . -9.680 -1.669 0.805 63 . 16457 CE6 C2E C2E C2E C2E . C . . R 0 . . . 1 no no . . . . 14.407 . 44.502 . -8.992 . -7.285 -1.334 0.842 64 . 16457 CE6 O2E O2E O2E O2E . O . . N 0 . . . 1 no no . . . . 13.246 . 43.705 . -9.240 . -7.036 -2.715 1.113 65 . 16457 CE6 C1E C1E C1E C1E . C . . S 0 . . . 1 no no . . . . 14.626 . 44.614 . -7.484 . -6.120 -0.753 0.035 66 . 16457 CE6 O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 4.805 . 40.247 . 11.098 . 15.265 -0.932 -0.616 67 . 16457 CE6 H1A H1A H1A H1A . H . . N 0 . . . 1 no no . . . . 6.570 . 41.347 . 11.131 . 14.182 0.686 -1.309 68 . 16457 CE6 H2A H2A H2A H2A . H . . N 0 . . . 1 no no . . . . 5.653 . 39.961 . 8.565 . 12.807 -1.911 -0.477 69 . 16457 CE6 H3A H3A H3A H3A . H . . N 0 . . . 1 no no . . . . 8.258 . 41.370 . 9.334 . 11.683 0.616 -1.774 70 . 16457 CE6 H4A H4A H4A H4A . H . . N 0 . . . 1 no no . . . . 6.058 . 42.151 . 7.354 . 11.254 -0.554 1.015 71 . 16457 CE6 H5A H5A H5A H5A . H . . N 0 . . . 1 no no . . . . 6.901 . 43.337 . 10.045 . 12.699 1.981 0.116 72 . 16457 CE6 H6A1 H6A1 H6A1 H6A1 . H . . N 0 . . . 0 no no . . . . 5.032 . 44.890 . 9.687 . 11.464 2.124 2.299 73 . 16457 CE6 H6A2 H6A2 H6A2 H6A2 . H . . N 0 . . . 0 no no . . . . 6.179 . 44.999 . 8.309 . 12.394 0.721 2.878 74 . 16457 CE6 HO2A HO2A HO2A HO2A . H . . N 0 . . . 0 no no . . . . 7.439 . 38.560 . 9.139 . 13.972 -1.983 -2.564 75 . 16457 CE6 HO3A HO3A HO3A HO3A . H . . N 0 . . . 0 no no . . . . 8.700 . 40.942 . 7.077 . 10.589 -1.427 -2.362 76 . 16457 CE6 HO6A HO6A HO6A HO6A . H . . N 0 . . . 0 no no . . . . 3.962 . 44.805 . 7.619 . 13.430 2.787 3.483 77 . 16457 CE6 H1B H1B H1B H1B . H . . N 0 . . . 1 no no . . . . 7.028 . 42.620 . 5.757 . 9.122 -0.161 1.581 78 . 16457 CE6 H2B H2B H2B H2B . H . . N 0 . . . 1 no no . . . . 9.063 . 44.908 . 5.830 . 7.756 1.964 -0.134 79 . 16457 CE6 H3B H3B H3B H3B . H . . N 0 . . . 1 no no . . . . 7.237 . 43.891 . 3.592 . 6.618 0.059 1.964 80 . 16457 CE6 H4B H4B H4B H4B . H . . N 0 . . . 1 no no . . . . 10.266 . 43.608 . 3.769 . 6.220 0.159 -1.063 81 . 16457 CE6 H5B H5B H5B H5B . H . . N 0 . . . 1 no no . . . . 8.218 . 41.411 . 4.233 . 7.656 -1.884 0.694 82 . 16457 CE6 H6B1 H6B1 H6B1 H6B1 . H . . N 0 . . . 0 no no . . . . 10.317 . 40.696 . 3.199 . 6.446 -2.799 -1.309 83 . 16457 CE6 H6B2 H6B2 H6B2 H6B2 . H . . N 0 . . . 0 no no . . . . 11.261 . 41.534 . 4.477 . 7.382 -1.689 -2.339 84 . 16457 CE6 HO2B HO2B HO2B HO2B . H . . N 0 . . . 0 no no . . . . 7.124 . 46.129 . 5.333 . 8.896 2.780 1.803 85 . 16457 CE6 HO3B HO3B HO3B HO3B . H . . N 0 . . . 0 no no . . . . 8.640 . 45.346 . 2.402 . 5.516 2.173 1.776 86 . 16457 CE6 HO6B HO6B HO6B HO6B . H . . N 0 . . . 0 no no . . . . 10.943 . 39.273 . 4.932 . 8.425 -3.831 -2.159 87 . 16457 CE6 H1C H1C H1C H1C . H . . N 0 . . . 1 no no . . . . 11.131 . 43.065 . 1.892 . 4.095 -0.419 -1.474 88 . 16457 CE6 H2C H2C H2C H2C . H . . N 0 . . . 1 no no . . . . 9.108 . 42.863 . -0.398 . 2.711 -1.801 0.870 89 . 16457 CE6 H3C H3C H3C H3C . H . . N 0 . . . 1 no no . . . . 12.166 . 42.802 . -0.383 . 1.596 -0.772 -1.781 90 . 16457 CE6 H4C H4C H4C H4C . H . . N 0 . . . 1 no no . . . . 10.302 . 44.980 . -1.445 . 1.163 0.209 1.080 91 . 16457 CE6 H5C H5C H5C H5C . H . . N 0 . . . 1 no no . . . . 12.028 . 44.978 . 1.068 . 2.619 1.501 -1.273 92 . 16457 CE6 H6C1 H6C1 H6C1 H6C1 . H . . N 0 . . . 0 no no . . . . 10.949 . 47.162 . 1.493 . 1.385 3.062 0.261 93 . 16457 CE6 H6C2 H6C2 H6C2 H6C2 . H . . N 0 . . . 0 no no . . . . 11.849 . 47.163 . -0.061 . 2.310 2.396 1.628 94 . 16457 CE6 HO2C HO2C HO2C HO2C . H . . N 0 . . . 0 no no . . . . 10.138 . 40.769 . -0.611 . 3.873 -3.247 -0.639 95 . 16457 CE6 HO3C HO3C HO3C HO3C . H . . N 0 . . . 0 no no . . . . 11.750 . 42.894 . -2.687 . 0.493 -2.685 -0.865 96 . 16457 CE6 HO6C HO6C HO6C HO6C . H . . N 0 . . . 0 no no . . . . 9.709 . 48.054 . -0.263 . 3.354 4.338 0.709 97 . 16457 CE6 H1D H1D H1D H1D . H . . N 0 . . . 1 no no . . . . 11.337 . 45.886 . -3.110 . -0.967 0.887 1.236 98 . 16457 CE6 H2D H2D H2D H2D . H . . N 0 . . . 1 no no . . . . 14.390 . 45.810 . -2.948 . -2.325 1.337 -1.461 99 . 16457 CE6 H3D H3D H3D H3D . H . . N 0 . . . 1 no no . . . . 12.583 . 46.986 . -5.119 . -3.469 1.312 1.370 100 . 16457 CE6 H4D H4D H4D H4D . H . . N 0 . . . 1 no no . . . . 14.425 . 44.541 . -5.160 . -3.868 -0.624 -0.958 101 . 16457 CE6 H5D H5D H5D H5D . H . . N 0 . . . 1 no no . . . . 11.385 . 44.848 . -5.264 . -2.439 -0.985 1.717 102 . 16457 CE6 H6D1 H6D1 H6D1 H6D1 . H . . N 0 . . . 0 no no . . . . 11.357 . 42.377 . -5.333 . -3.653 -2.997 0.826 103 . 16457 CE6 H6D2 H6D2 H6D2 H6D2 . H . . N 0 . . . 0 no no . . . . 12.247 . 43.039 . -6.746 . -2.713 -2.856 -0.678 104 . 16457 CE6 HO2D HO2D HO2D HO2D . H . . N 0 . . . 0 no no . . . . 14.009 . 48.121 . -2.913 . -1.181 3.231 -0.554 105 . 16457 CE6 HO3D HO3D HO3D HO3D . H . . N 0 . . . 0 no no . . . . 14.685 . 47.290 . -6.105 . -4.563 2.770 -0.179 106 . 16457 CE6 HO6D HO6D HO6D HO6D . H . . N 0 . . . 0 no no . . . . 13.404 . 41.322 . -5.680 . -1.678 -4.339 0.883 107 . 16457 CE6 HO2F HO2F HO2F HO2F . H . . N 0 . . . 0 no no . . . . 20.308 . 43.215 . -9.011 . -11.256 2.031 -2.644 108 . 16457 CE6 H2F H2F H2F H2F . H . . N 0 . . . 1 no no . . . . 19.941 . 42.985 . -11.305 . -12.408 0.021 -2.062 109 . 16457 CE6 H3F H3F H3F H3F . H . . N 0 . . . 1 no no . . . . 21.379 . 45.683 . -11.286 . -13.550 1.889 0.067 110 . 16457 CE6 HO3F HO3F HO3F HO3F . H . . N 0 . . . 0 no no . . . . 22.772 . 44.462 . -12.721 . -14.639 1.952 -2.062 111 . 16457 CE6 H4F H4F H4F H4F . H . . N 0 . . . 1 no no . . . . 20.048 . 44.147 . -13.574 . -13.959 -1.104 -0.385 112 . 16457 CE6 HO4F HO4F HO4F HO4F . H . . N 0 . . . 0 no no . . . . 20.566 . 46.153 . -14.665 . -15.820 0.066 0.554 113 . 16457 CE6 H5F H5F H5F H5F . H . . N 0 . . . 1 no no . . . . 19.201 . 46.727 . -12.158 . -12.531 0.400 1.857 114 . 16457 CE6 H6F1 H6F1 H6F1 H6F1 . H . . N 0 . . . 0 no no . . . . 17.253 . 46.619 . -13.671 . -13.755 -1.690 2.526 115 . 16457 CE6 H6F2 H6F2 H6F2 H6F2 . H . . N 0 . . . 0 no no . . . . 18.774 . 46.672 . -14.625 . -12.815 -2.589 1.312 116 . 16457 CE6 HO6F HO6F HO6F HO6F . H . . N 0 . . . 0 no no . . . . 17.320 . 45.000 . -15.346 . -11.786 -2.662 3.466 117 . 16457 CE6 H1F H1F H1F H1F . H . . N 0 . . . 1 no no . . . . 19.102 . 45.653 . -10.071 . -11.050 1.472 0.256 118 . 16457 CE6 H4E H4E H4E H4E . H . . N 0 . . . 1 no no . . . . 16.865 . 45.605 . -9.737 . -8.923 0.856 0.595 119 . 16457 CE6 H5E H5E H5E H5E . H . . N 0 . . . 1 no no . . . . 17.077 . 43.782 . -7.302 . -7.463 0.248 -2.017 120 . 16457 CE6 H6E1 H6E1 H6E1 H6E1 . H . . N 0 . . . 0 no no . . . . 19.109 . 45.080 . -7.757 . -8.689 2.439 -1.915 121 . 16457 CE6 H6E2 H6E2 H6E2 H6E2 . H . . N 0 . . . 0 no no . . . . 18.143 . 46.588 . -7.883 . -7.766 2.848 -0.449 122 . 16457 CE6 HO6E HO6E HO6E HO6E . H . . N 0 . . . 0 no no . . . . 19.056 . 46.282 . -5.766 . -6.715 3.682 -2.425 123 . 16457 CE6 H3E H3E H3E H3E . H . . N 0 . . . 1 no no . . . . 15.716 . 42.811 . -9.263 . -8.497 -1.781 -0.886 124 . 16457 CE6 HO3E HO3E HO3E HO3E . H . . N 0 . . . 0 no no . . . . 14.683 . 43.363 . -11.289 . -9.610 -2.598 1.063 125 . 16457 CE6 H2E H2E H2E H2E . H . . N 0 . . . 1 no no . . . . 14.279 . 45.510 . -9.413 . -7.385 -0.790 1.781 126 . 16457 CE6 HO2E HO2E HO2E HO2E . H . . N 0 . . . 0 no no . . . . 12.488 . 44.115 . -8.840 . -6.231 -2.876 1.624 127 . 16457 CE6 H1E H1E H1E H1E . H . . N 0 . . . 1 no no . . . . 14.770 . 43.604 . -7.072 . -5.995 -1.323 -0.885 128 . 16457 CE6 HO1A HO1A HO1A HO1A . H . . N 0 . . . 0 no no . . . . 4.410 . 40.755 . 11.797 . 16.041 -0.439 -0.316 129 . 16457 CE6 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 C1A C2A no N 1 . 16457 CE6 2 . SING C1A O5A no N 2 . 16457 CE6 3 . SING C1A O1A no N 3 . 16457 CE6 4 . SING C1A H1A no N 4 . 16457 CE6 5 . SING C2A C3A no N 5 . 16457 CE6 6 . SING C2A O2A no N 6 . 16457 CE6 7 . SING C2A H2A no N 7 . 16457 CE6 8 . SING C3A O3A no N 8 . 16457 CE6 9 . SING C3A C4A no N 9 . 16457 CE6 10 . SING C3A H3A no N 10 . 16457 CE6 11 . SING C4A O4A no N 11 . 16457 CE6 12 . SING C4A C5A no N 12 . 16457 CE6 13 . SING C4A H4A no N 13 . 16457 CE6 14 . SING C5A C6A no N 14 . 16457 CE6 15 . SING C5A O5A no N 15 . 16457 CE6 16 . SING C5A H5A no N 16 . 16457 CE6 17 . SING C6A O6A no N 17 . 16457 CE6 18 . SING C6A H6A1 no N 18 . 16457 CE6 19 . SING C6A H6A2 no N 19 . 16457 CE6 20 . SING O2A HO2A no N 20 . 16457 CE6 21 . SING O3A HO3A no N 21 . 16457 CE6 22 . SING O4A C1B no N 22 . 16457 CE6 23 . SING O6A HO6A no N 23 . 16457 CE6 24 . SING C1B C2B no N 24 . 16457 CE6 25 . SING C1B O5B no N 25 . 16457 CE6 26 . SING C1B H1B no N 26 . 16457 CE6 27 . SING C2B C3B no N 27 . 16457 CE6 28 . SING C2B O2B no N 28 . 16457 CE6 29 . SING C2B H2B no N 29 . 16457 CE6 30 . SING C3B O3B no N 30 . 16457 CE6 31 . SING C3B C4B no N 31 . 16457 CE6 32 . SING C3B H3B no N 32 . 16457 CE6 33 . SING C4B O4B no N 33 . 16457 CE6 34 . SING C4B C5B no N 34 . 16457 CE6 35 . SING C4B H4B no N 35 . 16457 CE6 36 . SING C5B C6B no N 36 . 16457 CE6 37 . SING C5B O5B no N 37 . 16457 CE6 38 . SING C5B H5B no N 38 . 16457 CE6 39 . SING C6B O6B no N 39 . 16457 CE6 40 . SING C6B H6B1 no N 40 . 16457 CE6 41 . SING C6B H6B2 no N 41 . 16457 CE6 42 . SING O2B HO2B no N 42 . 16457 CE6 43 . SING O3B HO3B no N 43 . 16457 CE6 44 . SING O4B C1C no N 44 . 16457 CE6 45 . SING O6B HO6B no N 45 . 16457 CE6 46 . SING C1C C2C no N 46 . 16457 CE6 47 . SING C1C O5C no N 47 . 16457 CE6 48 . SING C1C H1C no N 48 . 16457 CE6 49 . SING C2C C3C no N 49 . 16457 CE6 50 . SING C2C O2C no N 50 . 16457 CE6 51 . SING C2C H2C no N 51 . 16457 CE6 52 . SING C3C O3C no N 52 . 16457 CE6 53 . SING C3C C4C no N 53 . 16457 CE6 54 . SING C3C H3C no N 54 . 16457 CE6 55 . SING C4C O4C no N 55 . 16457 CE6 56 . SING C4C C5C no N 56 . 16457 CE6 57 . SING C4C H4C no N 57 . 16457 CE6 58 . SING C5C C6C no N 58 . 16457 CE6 59 . SING C5C O5C no N 59 . 16457 CE6 60 . SING C5C H5C no N 60 . 16457 CE6 61 . SING C6C O6C no N 61 . 16457 CE6 62 . SING C6C H6C1 no N 62 . 16457 CE6 63 . SING C6C H6C2 no N 63 . 16457 CE6 64 . SING O2C HO2C no N 64 . 16457 CE6 65 . SING O3C HO3C no N 65 . 16457 CE6 66 . SING O4C C1D no N 66 . 16457 CE6 67 . SING O6C HO6C no N 67 . 16457 CE6 68 . SING C1D O5D no N 68 . 16457 CE6 69 . SING C1D C2D no N 69 . 16457 CE6 70 . SING C1D H1D no N 70 . 16457 CE6 71 . SING C2D C3D no N 71 . 16457 CE6 72 . SING C2D O2D no N 72 . 16457 CE6 73 . SING C2D H2D no N 73 . 16457 CE6 74 . SING C3D C4D no N 74 . 16457 CE6 75 . SING C3D O3D no N 75 . 16457 CE6 76 . SING C3D H3D no N 76 . 16457 CE6 77 . SING C4D O4D no N 77 . 16457 CE6 78 . SING C4D C5D no N 78 . 16457 CE6 79 . SING C4D H4D no N 79 . 16457 CE6 80 . SING C5D C6D no N 80 . 16457 CE6 81 . SING C5D O5D no N 81 . 16457 CE6 82 . SING C5D H5D no N 82 . 16457 CE6 83 . SING C6D O6D no N 83 . 16457 CE6 84 . SING C6D H6D1 no N 84 . 16457 CE6 85 . SING C6D H6D2 no N 85 . 16457 CE6 86 . SING O2D HO2D no N 86 . 16457 CE6 87 . SING O3D HO3D no N 87 . 16457 CE6 88 . SING O4D C1E no N 88 . 16457 CE6 89 . SING O6D HO6D no N 89 . 16457 CE6 90 . SING O2F C2F no N 90 . 16457 CE6 91 . SING O2F HO2F no N 91 . 16457 CE6 92 . SING C2F C3F no N 92 . 16457 CE6 93 . SING C2F C1F no N 93 . 16457 CE6 94 . SING C2F H2F no N 94 . 16457 CE6 95 . SING C3F C4F no N 95 . 16457 CE6 96 . SING C3F O3F no N 96 . 16457 CE6 97 . SING C3F H3F no N 97 . 16457 CE6 98 . SING O3F HO3F no N 98 . 16457 CE6 99 . SING C4F O4F no N 99 . 16457 CE6 100 . SING C4F C5F no N 100 . 16457 CE6 101 . SING C4F H4F no N 101 . 16457 CE6 102 . SING O4F HO4F no N 102 . 16457 CE6 103 . SING C5F C6F no N 103 . 16457 CE6 104 . SING C5F O5F no N 104 . 16457 CE6 105 . SING C5F H5F no N 105 . 16457 CE6 106 . SING C6F O6F no N 106 . 16457 CE6 107 . SING C6F H6F1 no N 107 . 16457 CE6 108 . SING C6F H6F2 no N 108 . 16457 CE6 109 . SING O6F HO6F no N 109 . 16457 CE6 110 . SING O5F C1F no N 110 . 16457 CE6 111 . SING C1F O4E no N 111 . 16457 CE6 112 . SING C1F H1F no N 112 . 16457 CE6 113 . SING O4E C4E no N 113 . 16457 CE6 114 . SING C4E C3E no N 114 . 16457 CE6 115 . SING C4E C5E no N 115 . 16457 CE6 116 . SING C4E H4E no N 116 . 16457 CE6 117 . SING C5E C6E no N 117 . 16457 CE6 118 . SING C5E O5E no N 118 . 16457 CE6 119 . SING C5E H5E no N 119 . 16457 CE6 120 . SING O5E C1E no N 120 . 16457 CE6 121 . SING C6E O6E no N 121 . 16457 CE6 122 . SING C6E H6E1 no N 122 . 16457 CE6 123 . SING C6E H6E2 no N 123 . 16457 CE6 124 . SING O6E HO6E no N 124 . 16457 CE6 125 . SING C3E O3E no N 125 . 16457 CE6 126 . SING C3E C2E no N 126 . 16457 CE6 127 . SING C3E H3E no N 127 . 16457 CE6 128 . SING O3E HO3E no N 128 . 16457 CE6 129 . SING C2E O2E no N 129 . 16457 CE6 130 . SING C2E C1E no N 130 . 16457 CE6 131 . SING C2E H2E no N 131 . 16457 CE6 132 . SING O2E HO2E no N 132 . 16457 CE6 133 . SING C1E H1E no N 133 . 16457 CE6 134 . SING O1A HO1A no N 134 . 16457 CE6 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16457 _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 'CBM2b R262G' [U-15N] . . 1 $CBM2b_R262G . . 100 . . uM . . . . 16457 1 2 'sodium phosphate buffer' 'natural abundance' . . . . . . 50 . . mM . . . . 16457 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16457 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16457 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16457 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'concentrations of ligand taken from graph' _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 'CBM2b R262G' [U-15N] . . 1 $CBM2b_R262G . . 100 . . uM . . . . 16457 2 2 cellohexaose 'natural abundance' . . 2 $entity_CE6 . . 50 . . uM . . . . 16457 2 3 'sodium phosphate buffer' 'natural abundance' . . . . . . 50 . . mM . . . . 16457 2 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16457 2 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16457 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 16457 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'concentrations of ligand taken from graph' _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 'CBM2b R262G' [U-15N] . . 1 $CBM2b_R262G . . 100 . . uM . . . . 16457 3 2 cellohexaose 'natural abundance' . . 2 $entity_CE6 . . 200 . . uM . . . . 16457 3 3 'sodium phosphate buffer' 'natural abundance' . . . . . . 50 . . mM . . . . 16457 3 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16457 3 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16457 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 16457 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'concentrations of ligand taken from graph' _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 'CBM2b R262G' [U-15N] . . 1 $CBM2b_R262G . . 100 . . uM . . . . 16457 4 2 cellohexaose 'natural abundance' . . 2 $entity_CE6 . . 800 . . uM . . . . 16457 4 3 'sodium phosphate buffer' 'natural abundance' . . . . . . 50 . . mM . . . . 16457 4 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16457 4 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16457 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 16457 _Sample.ID 5 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'concentrations of ligand taken from graph' _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 'CBM2b R262G' [U-15N] . . 1 $CBM2b_R262G . . 100 . . uM . . . . 16457 5 2 cellohexaose 'natural abundance' . . 2 $entity_CE6 . . 2 . . mM . . . . 16457 5 3 'sodium phosphate buffer' 'natural abundance' . . . . . . 50 . . mM . . . . 16457 5 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16457 5 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16457 5 stop_ save_ save_sample_6 _Sample.Sf_category sample _Sample.Sf_framecode sample_6 _Sample.Entry_ID 16457 _Sample.ID 6 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'concentrations of ligand taken from graph' _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 'CBM2b R262G' [U-15N] . . 1 $CBM2b_R262G . . 100 . . uM . . . . 16457 6 2 cellohexaose 'natural abundance' . . 2 $entity_CE6 . . 4 . . mM . . . . 16457 6 3 'sodium phosphate buffer' 'natural abundance' . . . . . . 50 . . mM . . . . 16457 6 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16457 6 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16457 6 stop_ save_ save_sample_7 _Sample.Sf_category sample _Sample.Sf_framecode sample_7 _Sample.Entry_ID 16457 _Sample.ID 7 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'concentrations of ligand taken from graph' _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 'CBM2b R262G' [U-15N] . . 1 $CBM2b_R262G . . 100 . . uM . . . . 16457 7 2 cellohexaose 'natural abundance' . . 2 $entity_CE6 . . 9.5 . . mM . . . . 16457 7 3 'sodium phosphate buffer' 'natural abundance' . . . . . . 50 . . mM . . . . 16457 7 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16457 7 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16457 7 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 16457 _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 'ionic strength' 50 . mM 16457 1 pH 7.0 . pH 16457 1 pressure 1 . atm 16457 1 temperature 303 . K 16457 1 stop_ save_ ############################ # Computer software used # ############################ save_EXCEL _Software.Sf_category software _Software.Sf_framecode EXCEL _Software.Entry_ID 16457 _Software.ID 1 _Software.Name EXCEL _Software.Version 5.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID '(Microsoft Corporation)' . . 16457 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data fitting' 16457 1 stop_ save_ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 16457 _Software.ID 2 _Software.Name X-PLOR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Brunger . . 16457 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16457 2 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 16457 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _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 16457 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DRX . 800 . . . 16457 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 16457 _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 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16457 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16457 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16457 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16457 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16457 1 6 '2D 1H-15N HSQC' no . . . . . . . . . . 6 $sample_6 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16457 1 7 '2D 1H-15N HSQC' no . . . . . . . . . . 7 $sample_7 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16457 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 16457 _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 16457 1 2 '2D 1H-15N HSQC' 2 $sample_2 isotropic 16457 1 3 '2D 1H-15N HSQC' 3 $sample_3 isotropic 16457 1 4 '2D 1H-15N HSQC' 4 $sample_4 isotropic 16457 1 5 '2D 1H-15N HSQC' 5 $sample_5 isotropic 16457 1 6 '2D 1H-15N HSQC' 6 $sample_6 isotropic 16457 1 7 '2D 1H-15N HSQC' 7 $sample_7 isotropic 16457 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 $EXCEL . . 16457 1 2 $X-PLOR . . 16457 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 17 10 uM 16457 1 2 2 1 . 1 1 . . . . . . . . . . . 'chemical shifts' Kd 17 10 uM 16457 1 3 3 1 . 1 1 . . . . . . . . . . . 'chemical shifts' Kd 17 10 uM 16457 1 4 4 1 . 1 1 . . . . . . . . . . . 'chemical shifts' Kd 17 10 uM 16457 1 5 5 1 . 1 1 . . . . . . . . . . . 'chemical shifts' Kd 17 10 uM 16457 1 6 6 1 . 1 1 . . . . . . . . . . . 'chemical shifts' Kd 17 10 uM 16457 1 7 7 1 . 1 1 . . . . . . . . . . . 'chemical shifts' Kd 17 10 uM 16457 1 8 8 1 . 1 1 . . . . . . . . . . . 'chemical shifts' Kd 17 10 uM 16457 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 'CBM2b R262G' 1 $CBM2b_R262G 16457 1 1 1 2 cellohexaose 1 $entity_CE6 16457 1 2 1 1 'CBM2b R262G' 1 $CBM2b_R262G 16457 1 2 1 2 cellohexaose 1 $entity_CE6 16457 1 3 1 1 'CBM2b R262G' 1 $CBM2b_R262G 16457 1 3 1 2 cellohexaose 1 $entity_CE6 16457 1 4 1 1 'CBM2b R262G' 1 $CBM2b_R262G 16457 1 4 1 2 cellohexaose 1 $entity_CE6 16457 1 5 1 1 'CBM2b R262G' 1 $CBM2b_R262G 16457 1 5 1 2 cellohexaose 1 $entity_CE6 16457 1 6 1 1 'CBM2b R262G' 1 $CBM2b_R262G 16457 1 6 1 2 cellohexaose 1 $entity_CE6 16457 1 7 1 1 'CBM2b R262G' 1 $CBM2b_R262G 16457 1 7 1 2 cellohexaose 1 $entity_CE6 16457 1 8 1 1 'CBM2b R262G' 1 $CBM2b_R262G 16457 1 8 1 2 cellohexaose 1 $entity_CE6 16457 1 stop_ save_