data_19748 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19748 _Entry.Title ; Solution structure of Lactodifucotetraose (LDFT) beta anomer ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-01-22 _Entry.Accession_date 2014-01-22 _Entry.Last_release_date 2016-06-29 _Entry.Original_release_date 2016-06-29 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Mario Schubert . . . . 19748 2 Frederic Allain . H.-T. . . 19748 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 19748 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 1,2-fucosylation . 19748 1,3-fucosylation . 19748 carbohydrate . 19748 glycoepitope . 19748 oligosaccharide . 19748 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19748 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 24 19748 '1H chemical shifts' 30 19748 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 . . 2016-06-29 . original BMRB . 19748 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 21031 'described in same manuscript' 19748 BMRB 21032 'described in same manuscript' 19748 BMRB 21034 'described in same manuscript' 19748 BMRB 21053 'described in same manuscript' 19748 BMRB 21054 'described in same manuscript' 19748 PDB 2MK1 'corresponding coordinates for current entry' 19748 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19748 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Fucosylated glycans ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Thomas Aeschbacher . . . . 19748 1 2 Mirko Zierke . . . . 19748 1 3 Martin Smiesko . . . . 19748 1 4 Frederic Allain . H.-T. . . 19748 1 5 Mario Schubert . . . . 19748 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19748 _Assembly.ID 1 _Assembly.Name 'Lactodifucotetraose (LDFT) beta anomer' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 'SUGAR (4-MER)' 1 $SUGAR_(4-MER) A . yes native no no . . . 19748 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 covalent single . 1 . 1 BGC 1 1 O4 . 1 . 1 GAL 2 2 C1 . . . . . . . . . . 19748 1 2 covalent single . 1 . 1 GAL 2 2 O2 . 1 . 1 FUC 3 3 C1 . . . . . . . . . . 19748 1 3 covalent single . 1 . 1 BGC 1 1 O3 . 1 . 1 FUC 4 4 C1 . . . . . . . . . . 19748 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SUGAR_(4-MER) _Entity.Sf_category entity _Entity.Sf_framecode SUGAR_(4-MER) _Entity.Entry_ID 19748 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name SUGAR_(4-MER) _Entity.Type polymer _Entity.Polymer_common_type polysaccharide _Entity.Polymer_type polysaccharide(D) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XXXX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; BGC=residue1 GAL=residue2 FUC(a1,2-linked to GAL)=residue3 FUC(a1,3-linked to BGC)=residue4 ; _Entity.Polymer_author_seq_details ; The polymer type "GLYCAN" would fit much better. This entry consists of D and L sugars. the molecule is: FUC-alpha1,2-GAL-beta1,4-[FUC-alpha1,3]-BGC-beta-OH The BGC is covalently linked to Fuc and Gal. The GAL is covalently linked to Fuc and BGC. The two Fuc units are covalently linked either to BGC or GAL. ; _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 4 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 634.584 _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 . BGC . 19748 1 2 . GAL . 19748 1 3 . FUC . 19748 1 4 . FUC . 19748 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 . BGC 1 1 19748 1 . GAL 2 2 19748 1 . FUC 3 3 19748 1 . FUC 4 4 19748 1 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 19748 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $SUGAR_(4-MER) . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . 'this tetrasaccharide is found in human urinary excretion (Chester et al. 1979, Eur. J. Biochem. 100, 385-392)' 19748 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 19748 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $SUGAR_(4-MER) . 'chemical synthesis' 'Carbosynth (vendor)' . . . Carbosynth (vendor) . . . . . . . . . 'purchased from Carbosynth' 19748 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_BGC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_BGC _Chem_comp.Entry_ID 19748 _Chem_comp.ID BGC _Chem_comp.Provenance PDB _Chem_comp.Name BETA-D-GLUCOSE _Chem_comp.Type SACCHARIDE _Chem_comp.BMRB_code BGC _Chem_comp.PDB_code BGC _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 BGC _Chem_comp.Number_atoms_all 24 _Chem_comp.Number_atoms_nh 12 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/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 'C6 H12 O6' _Chem_comp.Formula_weight 180.156 _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 1GU3 _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C(C1C(C(C(C(O1)O)O)O)O)O SMILES 'OpenEye OEToolkits' 1.7.6 19748 BGC C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 19748 BGC InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 InChI InChI 1.03 19748 BGC OC1C(O)C(OC(O)C1O)CO SMILES ACDLabs 12.01 19748 BGC OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O SMILES_CANONICAL CACTVS 3.370 19748 BGC OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O SMILES CACTVS 3.370 19748 BGC WQZGKKKJIJFFOK-VFUOTHLCSA-N InChIKey InChI 1.03 19748 BGC stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID (2R,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 19748 BGC beta-D-glucopyranose 'SYSTEMATIC NAME' ACDLabs 12.01 19748 BGC 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 C2 C2 C2 C2 . C . . R 0 . . . 1 no no . . . . -10.996 . 33.341 . 27.027 . -1.599 0.273 -0.228 1 . 19748 BGC C3 C3 C3 C3 . C . . S 0 . . . 1 no no . . . . -12.038 . 32.592 . 26.187 . -1.032 -1.069 0.244 2 . 19748 BGC C4 C4 C4 C4 . C . . S 0 . . . 1 no no . . . . -11.494 . 31.246 . 25.653 . 0.406 -1.210 -0.265 3 . 19748 BGC C5 C5 C5 C5 . C . . R 0 . . . 1 no no . . . . -10.708 . 30.453 . 26.718 . 1.234 -0.022 0.232 4 . 19748 BGC C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . -9.957 . 29.291 . 26.064 . 2.657 -0.124 -0.322 5 . 19748 BGC C1 C1 C1 C1 . C . . R 0 . . . 1 no no . . . . -10.467 . 32.372 . 28.084 . -0.694 1.404 0.269 6 . 19748 BGC O1 O1 O1 O1 . O . . N 0 . . . 1 no yes . . . . -9.562 . 33.031 . 28.945 . -1.186 2.655 -0.214 7 . 19748 BGC O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . -11.604 . 34.434 . 27.662 . -2.915 0.448 0.302 8 . 19748 BGC O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . -12.595 . 33.387 . 25.141 . -1.829 -2.135 -0.276 9 . 19748 BGC O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . -12.566 . 30.471 . 25.149 . 0.971 -2.426 0.229 10 . 19748 BGC O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . -9.808 . 31.290 . 27.452 . 0.635 1.195 -0.215 11 . 19748 BGC O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . -9.968 . 28.157 . 26.895 . 3.460 0.918 0.235 12 . 19748 BGC H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . -10.168 . 33.665 . 26.379 . -1.639 0.290 -1.317 13 . 19748 BGC H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . -12.857 . 32.335 . 26.875 . -1.038 -1.105 1.333 14 . 19748 BGC H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . -10.799 . 31.475 . 24.832 . 0.407 -1.223 -1.355 15 . 19748 BGC H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . -11.442 . 30.023 . 27.416 . 1.266 -0.033 1.322 16 . 19748 BGC H6C1 H6C1 H6C1 H6C1 . H . . N 0 . . . 0 no no . . . . -10.441 . 29.042 . 25.108 . 3.082 -1.092 -0.056 17 . 19748 BGC H6C2 H6C2 H6C2 H6C2 . H . . N 0 . . . 0 no no . . . . -8.915 . 29.593 . 25.880 . 2.632 -0.024 -1.407 18 . 19748 BGC H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . -11.323 . 31.996 . 28.663 . -0.687 1.412 1.359 19 . 19748 BGC HA HA HA HA . H . . N 0 . . . 1 no yes . . . . -9.241 . 32.419 . 29.596 . -0.660 3.418 0.062 20 . 19748 BGC HB HB HB HB . H . . N 0 . . . 1 no no . . . . -10.958 . 34.898 . 28.182 . -3.336 1.279 0.043 21 . 19748 BGC HC HC HC HC . H . . N 0 . . . 1 no no . . . . -13.231 . 32.874 . 24.657 . -2.755 -2.104 0.001 22 . 19748 BGC HD HD HD HD . H . . N 0 . . . 1 no no . . . . -12.233 . 29.644 . 24.821 . 0.493 -3.221 -0.044 23 . 19748 BGC H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . -9.498 . 27.449 . 26.471 . 4.377 0.915 -0.072 24 . 19748 BGC 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 C2 C3 no N 1 . 19748 BGC 2 . SING C2 C1 no N 2 . 19748 BGC 3 . SING C2 O2 no N 3 . 19748 BGC 4 . SING C2 H2 no N 4 . 19748 BGC 5 . SING C3 C4 no N 5 . 19748 BGC 6 . SING C3 O3 no N 6 . 19748 BGC 7 . SING C3 H3 no N 7 . 19748 BGC 8 . SING C4 C5 no N 8 . 19748 BGC 9 . SING C4 O4 no N 9 . 19748 BGC 10 . SING C4 H4 no N 10 . 19748 BGC 11 . SING C5 C6 no N 11 . 19748 BGC 12 . SING C5 O5 no N 12 . 19748 BGC 13 . SING C5 H5 no N 13 . 19748 BGC 14 . SING C6 O6 no N 14 . 19748 BGC 15 . SING C6 H6C1 no N 15 . 19748 BGC 16 . SING C6 H6C2 no N 16 . 19748 BGC 17 . SING C1 O1 no N 17 . 19748 BGC 18 . SING C1 O5 no N 18 . 19748 BGC 19 . SING C1 H1 no N 19 . 19748 BGC 20 . SING O1 HA no N 20 . 19748 BGC 21 . SING O2 HB no N 21 . 19748 BGC 22 . SING O3 HC no N 22 . 19748 BGC 23 . SING O4 HD no N 23 . 19748 BGC 24 . SING O6 H6 no N 24 . 19748 BGC stop_ save_ save_chem_comp_GAL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GAL _Chem_comp.Entry_ID 19748 _Chem_comp.ID GAL _Chem_comp.Provenance PDB _Chem_comp.Name BETA-D-GALACTOSE _Chem_comp.Type D-SACCHARIDE _Chem_comp.BMRB_code GAL _Chem_comp.PDB_code GAL _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 GLB _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code GAL _Chem_comp.Number_atoms_all 24 _Chem_comp.Number_atoms_nh 12 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/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 'C6 H12 O6' _Chem_comp.Formula_weight 180.156 _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 2SBA _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C(C1C(C(C(C(O1)O)O)O)O)O SMILES 'OpenEye OEToolkits' 1.7.2 19748 GAL C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.2 19748 GAL InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m1/s1 InChI InChI 1.03 19748 GAL OC1C(O)C(OC(O)C1O)CO SMILES ACDLabs 12.01 19748 GAL OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O SMILES_CANONICAL CACTVS 3.370 19748 GAL OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O SMILES CACTVS 3.370 19748 GAL WQZGKKKJIJFFOK-FPRJBGLDSA-N InChIKey InChI 1.03 19748 GAL stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID (2R,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.2 19748 GAL beta-D-galactopyranose 'SYSTEMATIC NAME' ACDLabs 12.01 19748 GAL stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C1 C1 C1 . C . . R 0 . . . 1 no no . . . . 4.917 . 90.579 . 82.825 . 0.516 1.409 -0.191 1 . 19748 GAL C2 C2 C2 C2 . C . . R 0 . . . 1 no no . . . . 4.266 . 91.826 . 82.131 . 1.522 0.302 0.136 2 . 19748 GAL C3 C3 C3 C3 . C . . S 0 . . . 1 no no . . . . 4.688 . 91.932 . 80.680 . 1.103 -0.986 -0.578 3 . 19748 GAL C4 C4 C4 C4 . C . . R 0 . . . 1 no no . . . . 6.237 . 91.798 . 80.545 . -0.322 -1.352 -0.152 4 . 19748 GAL C5 C5 C5 C5 . C . . R 0 . . . 1 no no . . . . 6.741 . 90.512 . 81.139 . -1.258 -0.182 -0.468 5 . 19748 GAL C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 8.268 . 90.598 . 81.059 . -2.672 -0.516 0.009 6 . 19748 GAL O1 O1 O1 O1 . O . . N 0 . . . 1 no yes . . . . 5.162 . 90.127 . 84.186 . 0.870 2.599 0.517 7 . 19748 GAL O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 2.834 . 91.865 . 82.221 . 2.823 0.693 -0.308 8 . 19748 GAL O3 O3 O3 O3 . O . . N 0 . . . 1 no yes . . . . 4.152 . 93.123 . 80.095 . 1.995 -2.044 -0.220 9 . 19748 GAL O4 O4 O4 O4 . O . . N 0 . . . 1 no yes . . . . 6.919 . 92.828 . 81.225 . -0.348 -1.618 1.251 10 . 19748 GAL O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . 6.348 . 90.446 . 82.531 . -0.793 0.992 0.202 11 . 19748 GAL O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 9.020 . 89.410 . 81.129 . -3.567 0.525 -0.389 12 . 19748 GAL H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 4.004 . 90.086 . 82.459 . 0.528 1.606 -1.263 13 . 19748 GAL H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 4.644 . 92.693 . 82.693 . 1.540 0.132 1.213 14 . 19748 GAL H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 4.267 . 91.093 . 80.106 . 1.133 -0.831 -1.657 15 . 19748 GAL H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 6.432 . 91.842 . 79.463 . -0.650 -2.237 -0.698 16 . 19748 GAL H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 6.343 . 89.630 . 80.615 . -1.269 -0.006 -1.544 17 . 19748 GAL H61 H61 H61 H61 . H . . N 0 . . . 1 no no . . . . 8.504 . 91.059 . 80.089 . -2.992 -1.459 -0.434 18 . 19748 GAL H62 H62 H62 H62 . H . . N 0 . . . 1 no no . . . . 8.590 . 91.221 . 81.907 . -2.678 -0.604 1.095 19 . 19748 GAL HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 no no . . . . 5.598 . 89.283 . 84.166 . 0.274 3.343 0.357 20 . 19748 GAL HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no no . . . . 2.510 . 92.642 . 81.782 . 3.151 1.506 0.100 21 . 19748 GAL HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 no no . . . . 4.423 . 93.179 . 79.186 . 2.918 -1.876 -0.455 22 . 19748 GAL HO4 HO4 HO4 HO4 . H . . N 0 . . . 1 no no . . . . 7.856 . 92.712 . 81.119 . 0.227 -2.347 1.524 23 . 19748 GAL HO6 HO6 HO6 HO6 . H . . N 0 . . . 1 no no . . . . 9.945 . 89.616 . 81.067 . -4.484 0.379 -0.119 24 . 19748 GAL 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 C1 C2 no N 1 . 19748 GAL 2 . SING C1 O1 no N 2 . 19748 GAL 3 . SING C1 O5 no N 3 . 19748 GAL 4 . SING C1 H1 no N 4 . 19748 GAL 5 . SING C2 C3 no N 5 . 19748 GAL 6 . SING C2 O2 no N 6 . 19748 GAL 7 . SING C2 H2 no N 7 . 19748 GAL 8 . SING C3 C4 no N 8 . 19748 GAL 9 . SING C3 O3 no N 9 . 19748 GAL 10 . SING C3 H3 no N 10 . 19748 GAL 11 . SING C4 C5 no N 11 . 19748 GAL 12 . SING C4 O4 no N 12 . 19748 GAL 13 . SING C4 H4 no N 13 . 19748 GAL 14 . SING C5 C6 no N 14 . 19748 GAL 15 . SING C5 O5 no N 15 . 19748 GAL 16 . SING C5 H5 no N 16 . 19748 GAL 17 . SING C6 O6 no N 17 . 19748 GAL 18 . SING C6 H61 no N 18 . 19748 GAL 19 . SING C6 H62 no N 19 . 19748 GAL 20 . SING O1 HO1 no N 20 . 19748 GAL 21 . SING O2 HO2 no N 21 . 19748 GAL 22 . SING O3 HO3 no N 22 . 19748 GAL 23 . SING O4 HO4 no N 23 . 19748 GAL 24 . SING O6 HO6 no N 24 . 19748 GAL stop_ save_ save_chem_comp_FUC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_FUC _Chem_comp.Entry_ID 19748 _Chem_comp.ID FUC _Chem_comp.Provenance PDB _Chem_comp.Name ALPHA-L-FUCOSE _Chem_comp.Type SACCHARIDE _Chem_comp.BMRB_code FUC _Chem_comp.PDB_code FUC _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 FUC _Chem_comp.Number_atoms_all 23 _Chem_comp.Number_atoms_nh 11 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H12 O5' _Chem_comp.Formula_weight 164.156 _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 1AX0 _Chem_comp.Processing_site PDBJ _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC1C(C(C(C(O1)O)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 19748 FUC C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O SMILES_CANONICAL CACTVS 3.341 19748 FUC C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19748 FUC C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O SMILES CACTVS 3.341 19748 FUC InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m0/s1 InChI InChI 1.03 19748 FUC OC1C(O)C(OC(O)C1O)C SMILES ACDLabs 10.04 19748 FUC SHZGCJCMOBCMKK-SXUWKVJYSA-N InChIKey InChI 1.03 19748 FUC stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID (2R,3S,4R,5S,6S)-6-methyloxane-2,3,4,5-tetrol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19748 FUC 6-deoxy-alpha-L-galactopyranose 'SYSTEMATIC NAME' ACDLabs 10.04 19748 FUC stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C1 C1 C1 . C . . R 0 . . . 1 no no . . . . -7.415 . -4.708 . 4.071 . 1.410 0.468 -0.410 1 . 19748 FUC C2 C2 C2 C2 . C . . S 0 . . . 1 no no . . . . -7.978 . -3.315 . 4.329 . 0.120 0.513 -1.233 2 . 19748 FUC C3 C3 C3 C3 . C . . R 0 . . . 1 no no . . . . -8.027 . -2.528 . 3.024 . -0.831 -0.576 -0.728 3 . 19748 FUC C4 C4 C4 C4 . C . . S 0 . . . 1 no no . . . . -8.835 . -3.301 . 1.987 . -1.016 -0.402 0.783 4 . 19748 FUC C5 C5 C5 C5 . C . . S 0 . . . 1 no no . . . . -8.262 . -4.708 . 1.820 . 0.359 -0.379 1.454 5 . 19748 FUC C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . -9.101 . -5.570 . 0.898 . 0.185 -0.241 2.967 6 . 19748 FUC O1 O1 O1 O1 . O . . N 0 . . . 1 no yes . . . . -6.071 . -4.612 . 3.693 . 2.007 -0.823 -0.535 7 . 19748 FUC O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . -7.160 . -2.636 . 5.269 . 0.424 0.284 -2.610 8 . 19748 FUC O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . -8.624 . -1.259 . 3.250 . -2.094 -0.452 -1.385 9 . 19748 FUC O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . -10.192 . -3.382 . 2.400 . -1.700 0.824 1.044 10 . 19748 FUC O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . -8.205 . -5.378 . 3.096 . 1.116 0.724 0.961 11 . 19748 FUC H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . -7.457 . -5.315 . 5.005 . 2.101 1.225 -0.780 12 . 19748 FUC H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . -9.010 . -3.406 . 4.739 . -0.350 1.489 -1.121 13 . 19748 FUC H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . -6.988 . -2.381 . 2.645 . -0.406 -1.558 -0.935 14 . 19748 FUC H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . -8.777 . -2.767 . 1.009 . -1.598 -1.235 1.178 15 . 19748 FUC H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . -7.245 . -4.579 . 1.379 . 0.886 -1.307 1.232 16 . 19748 FUC H61 H61 H61 1H6 . H . . N 0 . . . 1 no no . . . . -8.683 . -6.596 . 0.776 . 1.164 -0.226 3.446 17 . 19748 FUC H62 H62 H62 2H6 . H . . N 0 . . . 1 no no . . . . -10.162 . -5.606 . 1.238 . -0.341 0.686 3.190 18 . 19748 FUC H63 H63 H63 3H6 . H . . N 0 . . . 1 no no . . . . -9.246 . -5.076 . -0.090 . -0.391 -1.085 3.345 19 . 19748 FUC HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 no no . . . . -5.720 . -5.480 . 3.532 . 2.818 -0.808 -0.008 20 . 19748 FUC HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no no . . . . -7.510 . -1.767 . 5.429 . 1.029 0.986 -2.884 21 . 19748 FUC HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 no no . . . . -8.654 . -0.768 . 2.436 . -1.928 -0.555 -2.332 22 . 19748 FUC HO4 HO4 HO4 HO4 . H . . N 0 . . . 1 no no . . . . -10.695 . -3.863 . 1.754 . -1.794 0.893 2.004 23 . 19748 FUC 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 C1 C2 no N 1 . 19748 FUC 2 . SING C1 O1 no N 2 . 19748 FUC 3 . SING C1 O5 no N 3 . 19748 FUC 4 . SING C1 H1 no N 4 . 19748 FUC 5 . SING C2 C3 no N 5 . 19748 FUC 6 . SING C2 O2 no N 6 . 19748 FUC 7 . SING C2 H2 no N 7 . 19748 FUC 8 . SING C3 C4 no N 8 . 19748 FUC 9 . SING C3 O3 no N 9 . 19748 FUC 10 . SING C3 H3 no N 10 . 19748 FUC 11 . SING C4 C5 no N 11 . 19748 FUC 12 . SING C4 O4 no N 12 . 19748 FUC 13 . SING C4 H4 no N 13 . 19748 FUC 14 . SING C5 C6 no N 14 . 19748 FUC 15 . SING C5 O5 no N 15 . 19748 FUC 16 . SING C5 H5 no N 16 . 19748 FUC 17 . SING C6 H61 no N 17 . 19748 FUC 18 . SING C6 H62 no N 18 . 19748 FUC 19 . SING C6 H63 no N 19 . 19748 FUC 20 . SING O1 HO1 no N 20 . 19748 FUC 21 . SING O2 HO2 no N 21 . 19748 FUC 22 . SING O3 HO3 no N 22 . 19748 FUC 23 . SING O4 HO4 no N 23 . 19748 FUC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19748 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'SUGAR (4-MER)' 'natural abundance' . . 1 $SUGAR_(4-MER) . . 3.2 . . mM . . . . 19748 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 19748 _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' 0 . M 19748 1 pH 7 . pH 19748 1 pressure 1 . atm 19748 1 temperature 275 . K 19748 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19748 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19748 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19748 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 19748 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 19748 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19748 2 'peak picking' 19748 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 19748 _Software.ID 3 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 19748 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19748 3 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 19748 _Software.ID 4 _Software.Name AMBER _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 19748 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19748 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_900 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 900 _NMR_spectrometer.Entry_ID 19748 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 19748 _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 1 900 Bruker Avance . 900 . . . 19748 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 19748 _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-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $900 . . . . . . . . . . . . . . . . 19748 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $900 . . . . . . . . . . . . . . . . 19748 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $900 . . . . . . . . . . . . . . . . 19748 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19748 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 19748 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 'separate tube (no insert) similar to the experimental sample tube' . . . . 19748 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19748 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-13C HSQC' . . . 19748 1 2 '2D 1H-1H TOCSY' . . . 19748 1 3 '2D 1H-1H NOESY' . . . 19748 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 BGC C1 C 13 98.600 0.050 . 1 . . . A 1 BGC C1 . 19748 1 2 . 1 1 1 1 BGC C2 C 13 78.253 0.050 . 1 . . . A 1 BGC C2 . 19748 1 3 . 1 1 1 1 BGC C3 C 13 79.797 0.050 . 1 . . . A 1 BGC C3 . 19748 1 4 . 1 1 1 1 BGC C4 C 13 75.305 0.050 . 1 . . . A 1 BGC C4 . 19748 1 5 . 1 1 1 1 BGC C5 C 13 78.273 0.050 . 1 . . . A 1 BGC C5 . 19748 1 6 . 1 1 1 1 BGC C6 C 13 62.547 0.050 . 1 . . . A 1 BGC C6 . 19748 1 7 . 1 1 1 1 BGC H1 H 1 4.615 0.005 . 1 . . . A 1 BGC H1 . 19748 1 8 . 1 1 1 1 BGC H2 H 1 3.469 0.005 . 1 . . . A 1 BGC H2 . 19748 1 9 . 1 1 1 1 BGC H3 H 1 3.695 0.005 . 1 . . . A 1 BGC H3 . 19748 1 10 . 1 1 1 1 BGC H4 H 1 3.866 0.005 . 1 . . . A 1 BGC H4 . 19748 1 11 . 1 1 1 1 BGC H5 H 1 3.461 0.005 . 1 . . . A 1 BGC H5 . 19748 1 12 . 1 1 1 1 BGC H6C1 H 1 3.980 0.005 . 2 . . . A 1 BGC H6C1 . 19748 1 13 . 1 1 1 1 BGC H6C2 H 1 3.785 0.005 . 2 . . . A 1 BGC H6C2 . 19748 1 14 . 1 1 2 2 GAL C1 C 13 102.831 0.050 . 1 . . . A 2 GAL C1 . 19748 1 15 . 1 1 2 2 GAL C2 C 13 78.877 0.050 . 1 . . . A 2 GAL C2 . 19748 1 16 . 1 1 2 2 GAL C3 C 13 76.259 0.050 . 1 . . . A 2 GAL C3 . 19748 1 17 . 1 1 2 2 GAL C4 C 13 71.447 0.050 . 1 . . . A 2 GAL C4 . 19748 1 18 . 1 1 2 2 GAL C5 C 13 77.619 0.050 . 1 . . . A 2 GAL C5 . 19748 1 19 . 1 1 2 2 GAL C6 C 13 64.269 0.050 . 1 . . . A 2 GAL C6 . 19748 1 20 . 1 1 2 2 GAL H1 H 1 4.494 0.005 . 1 . . . A 2 GAL H1 . 19748 1 21 . 1 1 2 2 GAL H2 H 1 3.628 0.005 . 1 . . . A 2 GAL H2 . 19748 1 22 . 1 1 2 2 GAL H3 H 1 3.842 0.005 . 1 . . . A 2 GAL H3 . 19748 1 23 . 1 1 2 2 GAL H4 H 1 3.839 0.005 . 1 . . . A 2 GAL H4 . 19748 1 24 . 1 1 2 2 GAL H5 H 1 3.577 0.005 . 1 . . . A 2 GAL H5 . 19748 1 25 . 1 1 2 2 GAL H61 H 1 3.740 0.005 . 2 . . . A 2 GAL H61 . 19748 1 26 . 1 1 2 2 GAL H62 H 1 3.704 0.005 . 2 . . . A 2 GAL H62 . 19748 1 27 . 1 1 3 3 FUC C1 C 13 101.959 0.050 . 1 . . . A 3 FUC C1 . 19748 1 28 . 1 1 3 3 FUC C2 C 13 70.823 0.050 . 1 . . . A 3 FUC C2 . 19748 1 29 . 1 1 3 3 FUC C3 C 13 72.298 0.050 . 1 . . . A 3 FUC C3 . 19748 1 30 . 1 1 3 3 FUC C4 C 13 74.301 0.050 . 1 . . . A 3 FUC C4 . 19748 1 31 . 1 1 3 3 FUC C5 C 13 69.586 0.050 . 1 . . . A 3 FUC C5 . 19748 1 32 . 1 1 3 3 FUC C6 C 13 18.108 0.050 . 1 . . . A 3 FUC C6 . 19748 1 33 . 1 1 3 3 FUC H1 H 1 5.286 0.005 . 1 . . . A 3 FUC H1 . 19748 1 34 . 1 1 3 3 FUC H2 H 1 3.774 0.005 . 1 . . . A 3 FUC H2 . 19748 1 35 . 1 1 3 3 FUC H3 H 1 3.774 0.005 . 1 . . . A 3 FUC H3 . 19748 1 36 . 1 1 3 3 FUC H4 H 1 3.811 0.005 . 1 . . . A 3 FUC H4 . 19748 1 37 . 1 1 3 3 FUC H5 H 1 4.259 0.005 . 1 . . . A 3 FUC H5 . 19748 1 38 . 1 1 3 3 FUC H61 H 1 1.260 0.005 . 1 . . . A 3 FUC H61 . 19748 1 39 . 1 1 3 3 FUC H62 H 1 1.260 0.005 . 1 . . . A 3 FUC H62 . 19748 1 40 . 1 1 3 3 FUC H63 H 1 1.260 0.005 . 1 . . . A 3 FUC H63 . 19748 1 41 . 1 1 4 4 FUC C1 C 13 101.044 0.050 . 1 . . . A 4 FUC C1 . 19748 1 42 . 1 1 4 4 FUC C2 C 13 70.680 0.050 . 1 . . . A 4 FUC C2 . 19748 1 43 . 1 1 4 4 FUC C3 C 13 71.785 0.050 . 1 . . . A 4 FUC C3 . 19748 1 44 . 1 1 4 4 FUC C4 C 13 74.614 0.050 . 1 . . . A 4 FUC C4 . 19748 1 45 . 1 1 4 4 FUC C5 C 13 69.422 0.050 . 1 . . . A 4 FUC C5 . 19748 1 46 . 1 1 4 4 FUC C6 C 13 18.129 0.050 . 1 . . . A 4 FUC C6 . 19748 1 47 . 1 1 4 4 FUC H1 H 1 5.447 0.005 . 1 . . . A 4 FUC H1 . 19748 1 48 . 1 1 4 4 FUC H2 H 1 3.790 0.005 . 1 . . . A 4 FUC H2 . 19748 1 49 . 1 1 4 4 FUC H3 H 1 3.969 0.005 . 1 . . . A 4 FUC H3 . 19748 1 50 . 1 1 4 4 FUC H4 H 1 3.810 0.005 . 1 . . . A 4 FUC H4 . 19748 1 51 . 1 1 4 4 FUC H5 H 1 4.885 0.005 . 1 . . . A 4 FUC H5 . 19748 1 52 . 1 1 4 4 FUC H61 H 1 1.238 0.005 . 1 . . . A 4 FUC H61 . 19748 1 53 . 1 1 4 4 FUC H62 H 1 1.238 0.005 . 1 . . . A 4 FUC H62 . 19748 1 54 . 1 1 4 4 FUC H63 H 1 1.238 0.005 . 1 . . . A 4 FUC H63 . 19748 1 stop_ save_