data_36062 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36062 _Entry.Title ; N-terminal Zinc Finger of Synaptotagmin-like Protein 4 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-02-23 _Entry.Accession_date 2017-10-23 _Entry.Last_release_date 2017-10-23 _Entry.Original_release_date 2017-10-23 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1.1.99 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . 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 K. Miyamoto K. . . . 36062 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'METAL BINDING PROTEIN' . 36062 Synaptotagmin . 36062 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36062 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 53 36062 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2018-02-13 2017-02-23 update BMRB 'update entry citation' 36062 1 . . 2017-10-27 2017-02-23 original author 'original release' 36062 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5X6T 'BMRB Entry Tracking System' 36062 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36062 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1002/pro.3301 _Citation.PubMed_ID 28906046 _Citation.Full_citation . _Citation.Title ; The unique N-terminal zinc finger of Synaptotagmin-like protein 4 reveals FYVE structure ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full . _Citation.Journal_volume 26 _Citation.Journal_issue 12 _Citation.Journal_ASTM PRCIEI _Citation.Journal_ISSN 1469-896X _Citation.Journal_CSD 0795 _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 2451 _Citation.Page_last 2457 _Citation.Year 2017 _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 K. Miyamoto K. . . . 36062 1 2 A. Nakatani A. . . . 36062 1 3 K. Saito K. . . . 36062 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36062 _Assembly.ID 1 _Assembly.Name 'Synaptotagmin-like protein 4' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 36062 1 2 entity_ZN_1 2 $entity_ZN B A no . . . . . . 36062 1 3 entity_ZN_2 2 $entity_ZN C A no . . . . . . 36062 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_asym_ID_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_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 'metal coordination' single . 1 entity_1 1 CYS 5 5 SG . 2 entity_ZN_1 2 ZN 1 1 ZN . . . 5 CYS . . . . 201 ZN . 36062 1 2 'metal coordination' single . 1 entity_1 1 CYS 8 8 SG . 2 entity_ZN_1 2 ZN 1 1 ZN . . . 8 CYS . . . . 201 ZN . 36062 1 3 'metal coordination' single . 1 entity_1 1 CYS 22 22 SG . 3 entity_ZN_2 2 ZN 1 1 ZN . . . 22 CYS . . . . 202 ZN . 36062 1 4 'metal coordination' single . 1 entity_1 1 CYS 25 25 SG . 3 entity_ZN_2 2 ZN 1 1 ZN . . . 25 CYS . . . . 202 ZN . 36062 1 5 'metal coordination' single . 1 entity_1 1 CYS 30 30 SG . 2 entity_ZN_1 2 ZN 1 1 ZN . . . 30 CYS . . . . 201 ZN . 36062 1 6 'metal coordination' single . 1 entity_1 1 CYS 33 33 SG . 2 entity_ZN_1 2 ZN 1 1 ZN . . . 33 CYS . . . . 201 ZN . 36062 1 7 'metal coordination' single . 1 entity_1 1 CYS 44 44 SG . 3 entity_ZN_2 2 ZN 1 1 ZN . . . 44 CYS . . . . 202 ZN . 36062 1 8 'metal coordination' single . 1 entity_1 1 CYS 47 47 SG . 3 entity_ZN_2 2 ZN 1 1 ZN . . . 47 CYS . . . . 202 ZN . 36062 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID 1 . 1 1 CYS 5 5 HG . 5 . . 36062 1 2 . 1 1 CYS 8 8 HG . 8 . . 36062 1 3 . 1 1 CYS 22 22 HG . 22 . . 36062 1 4 . 1 1 CYS 25 25 HG . 25 . . 36062 1 5 . 1 1 CYS 30 30 HG . 30 . . 36062 1 6 . 1 1 CYS 33 33 HG . 33 . . 36062 1 7 . 1 1 CYS 44 44 HG . 44 . . 36062 1 8 . 1 1 CYS 47 47 HG . 47 . . 36062 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36062 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Synaptotagmin-like protein 4' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SDRTCARCQESLGRLSPKTN TCRGCNHLVCRDCRIQESNG TWRCKVCAKEIEL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 53 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment 'UNP residues 59-111' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6040.966 _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 Exophilin-2 na 36062 1 Granuphilin na 36062 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 SER . 36062 1 2 2 ASP . 36062 1 3 3 ARG . 36062 1 4 4 THR . 36062 1 5 5 CYS . 36062 1 6 6 ALA . 36062 1 7 7 ARG . 36062 1 8 8 CYS . 36062 1 9 9 GLN . 36062 1 10 10 GLU . 36062 1 11 11 SER . 36062 1 12 12 LEU . 36062 1 13 13 GLY . 36062 1 14 14 ARG . 36062 1 15 15 LEU . 36062 1 16 16 SER . 36062 1 17 17 PRO . 36062 1 18 18 LYS . 36062 1 19 19 THR . 36062 1 20 20 ASN . 36062 1 21 21 THR . 36062 1 22 22 CYS . 36062 1 23 23 ARG . 36062 1 24 24 GLY . 36062 1 25 25 CYS . 36062 1 26 26 ASN . 36062 1 27 27 HIS . 36062 1 28 28 LEU . 36062 1 29 29 VAL . 36062 1 30 30 CYS . 36062 1 31 31 ARG . 36062 1 32 32 ASP . 36062 1 33 33 CYS . 36062 1 34 34 ARG . 36062 1 35 35 ILE . 36062 1 36 36 GLN . 36062 1 37 37 GLU . 36062 1 38 38 SER . 36062 1 39 39 ASN . 36062 1 40 40 GLY . 36062 1 41 41 THR . 36062 1 42 42 TRP . 36062 1 43 43 ARG . 36062 1 44 44 CYS . 36062 1 45 45 LYS . 36062 1 46 46 VAL . 36062 1 47 47 CYS . 36062 1 48 48 ALA . 36062 1 49 49 LYS . 36062 1 50 50 GLU . 36062 1 51 51 ILE . 36062 1 52 52 GLU . 36062 1 53 53 LEU . 36062 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 36062 1 . ASP 2 2 36062 1 . ARG 3 3 36062 1 . THR 4 4 36062 1 . CYS 5 5 36062 1 . ALA 6 6 36062 1 . ARG 7 7 36062 1 . CYS 8 8 36062 1 . GLN 9 9 36062 1 . GLU 10 10 36062 1 . SER 11 11 36062 1 . LEU 12 12 36062 1 . GLY 13 13 36062 1 . ARG 14 14 36062 1 . LEU 15 15 36062 1 . SER 16 16 36062 1 . PRO 17 17 36062 1 . LYS 18 18 36062 1 . THR 19 19 36062 1 . ASN 20 20 36062 1 . THR 21 21 36062 1 . CYS 22 22 36062 1 . ARG 23 23 36062 1 . GLY 24 24 36062 1 . CYS 25 25 36062 1 . ASN 26 26 36062 1 . HIS 27 27 36062 1 . LEU 28 28 36062 1 . VAL 29 29 36062 1 . CYS 30 30 36062 1 . ARG 31 31 36062 1 . ASP 32 32 36062 1 . CYS 33 33 36062 1 . ARG 34 34 36062 1 . ILE 35 35 36062 1 . GLN 36 36 36062 1 . GLU 37 37 36062 1 . SER 38 38 36062 1 . ASN 39 39 36062 1 . GLY 40 40 36062 1 . THR 41 41 36062 1 . TRP 42 42 36062 1 . ARG 43 43 36062 1 . CYS 44 44 36062 1 . LYS 45 45 36062 1 . VAL 46 46 36062 1 . CYS 47 47 36062 1 . ALA 48 48 36062 1 . LYS 49 49 36062 1 . GLU 50 50 36062 1 . ILE 51 51 36062 1 . GLU 52 52 36062 1 . LEU 53 53 36062 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 36062 _Entity.ID 2 _Entity.BMRB_code ZN _Entity.Name 'ZINC ION' _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 ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _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 65.409 _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 'ZINC ION' BMRB 36062 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ZINC ION' BMRB 36062 2 ZN 'Three letter code' 36062 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 ZN $chem_comp_ZN 36062 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 36062 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 36062 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 36062 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 36062 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 36062 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ZN _Chem_comp.PDB_code ZN _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 ZN _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Zn/q+2 _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 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _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 . _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 InChI=1S/Zn/q+2 InChI InChI 1.03 36062 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 36062 ZN [Zn++] SMILES CACTVS 3.341 36062 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 36062 ZN [Zn+2] SMILES ACDLabs 10.04 36062 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 36062 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 36062 ZN 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 zinc 'SYSTEMATIC NAME' ACDLabs 10.04 36062 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 36062 ZN 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 ZN ZN ZN ZN . ZN . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 36062 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 36062 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 20 mM d11 Tris-HCl, 50 mM NaCl, 1 mM d10 1,4-DL-dithiothreitol, 50 uM ZnCl2, 90% H2O/10% D2O ; _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 'Synaptotagmin-like Protein 4' 'natural abundance' . . 1 $entity_1 . protein 1 . . mM . . . . 36062 1 2 1,4-DL-dithiothreitol [U-2H] . . . . . . 1 . . mM . . . . 36062 1 3 NaCl 'natural abundance' . . . . . salt 50 . . mM . . . . 36062 1 4 Tris-HCl [U-2H] . . . . . buffer 20 . . mM . . . . 36062 1 5 ZnCl2 'natural abundance' . . . . . . 50 . . uM . . . . 36062 1 6 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 36062 1 7 D2O [U-2H] . . . . . solvent 10 . . % . . . . 36062 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 36062 _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' 250 . mM 36062 1 pH 6.9 . pH 36062 1 pressure 1 . atm 36062 1 temperature 293 . K 36062 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36062 _Software.ID 1 _Software.Type . _Software.Name NMRVIEW _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 36062 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 36062 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 36062 _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 NMR_spectrometer_1 Bruker Avance . 500 . . . 36062 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 36062 _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 '3D NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36062 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 36062 _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 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 36062 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 36062 _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.03 _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 '3D NOESY' 1 $sample_1 isotropic 36062 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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 ASP HA H 1 4.334 0.03 . 1 . . . . A 2 ASP HA . 36062 1 2 . 1 1 3 3 ARG HA H 1 4.219 0.03 . 1 . . . . A 3 ARG HA . 36062 1 3 . 1 1 4 4 THR HA H 1 4.63 0.03 . 1 . . . . A 4 THR HA . 36062 1 4 . 1 1 5 5 CYS HA H 1 4.01 0.03 . 1 . . . . A 5 CYS HA . 36062 1 5 . 1 1 6 6 ALA HA H 1 4.22 0.03 . 1 . . . . A 6 ALA HA . 36062 1 6 . 1 1 7 7 ARG HA H 1 4.34 0.03 . 1 . . . . A 7 ARG HA . 36062 1 7 . 1 1 8 8 CYS HA H 1 4.31 0.03 . 1 . . . . A 8 CYS HA . 36062 1 8 . 1 1 9 9 GLN HA H 1 4.67 0.03 . 1 . . . . A 9 GLN HA . 36062 1 9 . 1 1 10 10 GLU HA H 1 4.78 0.03 . 1 . . . . A 10 GLU HA . 36062 1 10 . 1 1 11 11 SER HA H 1 4.45 0.03 . 1 . . . . A 11 SER HA . 36062 1 11 . 1 1 12 12 LEU HA H 1 4.201 0.03 . 1 . . . . A 12 LEU HA . 36062 1 12 . 1 1 13 13 GLY HA2 H 1 3.992 0.03 . 2 . . . . A 13 GLY HA2 . 36062 1 13 . 1 1 13 13 GLY HA3 H 1 3.992 0.03 . 2 . . . . A 13 GLY HA3 . 36062 1 14 . 1 1 14 14 ARG HA H 1 4.19 0.03 . 1 . . . . A 14 ARG HA . 36062 1 15 . 1 1 15 15 LEU HA H 1 4.211 0.03 . 1 . . . . A 15 LEU HA . 36062 1 16 . 1 1 16 16 SER HA H 1 4.633 0.03 . 1 . . . . A 16 SER HA . 36062 1 17 . 1 1 17 17 PRO HA H 1 4.19 0.03 . 1 . . . . A 17 PRO HA . 36062 1 18 . 1 1 18 18 LYS HA H 1 4.56 0.03 . 1 . . . . A 18 LYS HA . 36062 1 19 . 1 1 19 19 THR HA H 1 4.89 0.03 . 1 . . . . A 19 THR HA . 36062 1 20 . 1 1 20 20 ASN HA H 1 4.78 0.03 . 1 . . . . A 20 ASN HA . 36062 1 21 . 1 1 21 21 THR HA H 1 4.45 0.03 . 1 . . . . A 21 THR HA . 36062 1 22 . 1 1 22 22 CYS HA H 1 4.57 0.03 . 1 . . . . A 22 CYS HA . 36062 1 23 . 1 1 23 23 ARG HA H 1 4.16 0.03 . 1 . . . . A 23 ARG HA . 36062 1 24 . 1 1 24 24 GLY HA2 H 1 3.98 0.03 . 2 . . . . A 24 GLY HA2 . 36062 1 25 . 1 1 24 24 GLY HA3 H 1 3.98 0.03 . 2 . . . . A 24 GLY HA3 . 36062 1 26 . 1 1 25 25 CYS HA H 1 4.42 0.03 . 1 . . . . A 25 CYS HA . 36062 1 27 . 1 1 26 26 ASN HA H 1 4.12 0.03 . 1 . . . . A 26 ASN HA . 36062 1 28 . 1 1 27 27 HIS HA H 1 4.75 0.03 . 1 . . . . A 27 HIS HA . 36062 1 29 . 1 1 28 28 LEU HA H 1 4.66 0.03 . 1 . . . . A 28 LEU HA . 36062 1 30 . 1 1 29 29 VAL HA H 1 4.98 0.03 . 1 . . . . A 29 VAL HA . 36062 1 31 . 1 1 30 30 CYS HA H 1 4.02 0.03 . 1 . . . . A 30 CYS HA . 36062 1 32 . 1 1 32 32 ASP HA H 1 4.31 0.03 . 1 . . . . A 32 ASP HA . 36062 1 33 . 1 1 33 33 CYS HA H 1 4.33 0.03 . 1 . . . . A 33 CYS HA . 36062 1 34 . 1 1 34 34 ARG HA H 1 4.42 0.03 . 1 . . . . A 34 ARG HA . 36062 1 35 . 1 1 35 35 ILE HA H 1 4.66 0.03 . 1 . . . . A 35 ILE HA . 36062 1 36 . 1 1 36 36 GLN HA H 1 4.30 0.03 . 1 . . . . A 36 GLN HA . 36062 1 37 . 1 1 37 37 GLU HA H 1 4.56 0.03 . 1 . . . . A 37 GLU HA . 36062 1 38 . 1 1 38 38 SER HA H 1 4.32 0.03 . 1 . . . . A 38 SER HA . 36062 1 39 . 1 1 39 39 ASN HA H 1 4.211 0.03 . 1 . . . . A 39 ASN HA . 36062 1 40 . 1 1 40 40 GLY HA2 H 1 4.22 0.03 . 2 . . . . A 40 GLY HA2 . 36062 1 41 . 1 1 40 40 GLY HA3 H 1 4.22 0.03 . 2 . . . . A 40 GLY HA3 . 36062 1 42 . 1 1 41 41 THR HA H 1 4.35 0.03 . 1 . . . . A 41 THR HA . 36062 1 43 . 1 1 42 42 TRP HA H 1 4.91 0.03 . 1 . . . . A 42 TRP HA . 36062 1 44 . 1 1 43 43 ARG HA H 1 4.56 0.03 . 1 . . . . A 43 ARG HA . 36062 1 45 . 1 1 44 44 CYS HA H 1 4.82 0.03 . 1 . . . . A 44 CYS HA . 36062 1 46 . 1 1 45 45 LYS HA H 1 3.56 0.03 . 1 . . . . A 45 LYS HA . 36062 1 47 . 1 1 46 46 VAL HA H 1 3.98 0.03 . 1 . . . . A 46 VAL HA . 36062 1 48 . 1 1 47 47 CYS HA H 1 4.16 0.03 . 1 . . . . A 47 CYS HA . 36062 1 49 . 1 1 48 48 ALA HA H 1 4.65 0.03 . 1 . . . . A 48 ALA HA . 36062 1 50 . 1 1 49 49 LYS HA H 1 4.34 0.03 . 1 . . . . A 49 LYS HA . 36062 1 51 . 1 1 50 50 GLU HA H 1 4.10 0.03 . 1 . . . . A 50 GLU HA . 36062 1 52 . 1 1 51 51 ILE HA H 1 3.98 0.03 . 1 . . . . A 51 ILE HA . 36062 1 53 . 1 1 52 52 GLU HA H 1 3.87 0.03 . 1 . . . . A 52 GLU HA . 36062 1 stop_ save_