data_21028 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 21028 _Entry.Title ; MDCSGCSRPG-Zn-water complex from acidic conditions ; _Entry.Type 'small molecule structure' _Entry.Version_type new _Entry.Submission_date 2012-08-02 _Entry.Accession_date 2012-08-02 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.14 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'MDCSGCSRPG-Zn-water complex from acidic conditions where Zn binds in a tetradentate manner' _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 Michal Shoshan . S . 21028 2 Deborah Shalev . E . 21028 3 Edit Tshuva . Y . 21028 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' . 21028 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID metallochaperones . 21028 'peptide model' . 21028 zinc(II) . 21028 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 21028 conformer_family_coord_set 1 21028 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 48 21028 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 . . 2013-03-22 2012-08-02 original author 'original release; coordinate file annotated by PDBj' 21028 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 21022 'MDCSGCSRPG cyclic + copper(I) from acidic' 21028 BMRB 21023 'MDCSGCSRPG head-to-tail cyclic peptide + Cu(I) no metal constraint - high energy ensemble (B)' 21028 BMRB 21024 'MDCSGCSRPG cyclic peptide bound to Cu(I) from acidic conditions' 21028 BMRB 21025 'MDCSGCSRPG+Zn from acidic conditions' 21028 BMRB 21026 'MDCSGCSRPG + Zn from basic conditions' 21028 BMRB 21027 'MDCSGCSRPG + Zn from basic conditions - tridentate binding' 21028 stop_ save_ ############### # Citations # ############### save_Our_article _Citation.Sf_category citations _Citation.Sf_framecode Our_article _Citation.Entry_ID 21028 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23458158 _Citation.Full_citation . _Citation.Title 'Peptide Models of Cu(I) and Zn(II) Metallochaperones: The Effect of pH on Coordination and Mechanistic Implications.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Inorg. Chem.' _Citation.Journal_name_full 'Inorganic chemistry' _Citation.Journal_volume 52 _Citation.Journal_issue 6 _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 2993 _Citation.Page_last 3000 _Citation.Year 2013 _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 Michal Shoshan . S. . 21028 1 2 Deborah Shalev . E. . 21028 1 3 Edit Tshuva . Y. . 21028 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 21028 _Assembly.ID 1 _Assembly.Name 'MDCSGCSRPG + Zn acidic' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds yes _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 'MDCSGCSRPG head-to-tail cyclic peptide in complex with Zn(II) and water ligands from acidic conditions' _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 MDCSGCSRPG 1 $MDCSGCSRPG+Zn-H2O_acidic A . yes native no no . 'metallochaperone binding site model' 'MDCSGCSRPG cyclic peptide in solution with zinc and water ligands' 21028 1 2 Zn(II) 2 $entity_ZEM na . no native no no . Ligand 'Zn(II) bound to Cys6 and Cys3 sulfur and water oxygen' 21028 1 3 H2O 3 $entity_HOH na . no native no no . 'Binds zinc' 'External water ligand of Zn(II)' 21028 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 peptide single . 1 MDCSGCSRPG 1 MET 1 1 N . 1 MDCSGCSRPG 1 GLY 10 10 C . . 1 MET N . . 10 GLY C 21028 1 2 'metal coordination' single . 1 MDCSGCSRPG 1 MET 1 1 SD . 2 Zn(II) 2 ZEM 1 1 ZN . . 1 MET SD . . 1 ZEM ZN 21028 1 3 'metal coordination' single . 1 MDCSGCSRPG 1 CYS 3 3 SG . 2 Zn(II) 2 ZEM 1 1 ZN . . 3 CYS SG . . 1 ZEM ZN 21028 1 4 'metal coordination' single . 1 MDCSGCSRPG 1 CYS 6 6 SG . 2 Zn(II) 2 ZEM 1 1 ZN . . 6 CYS SG . . 1 ZEM ZN 21028 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes BMRB 21022 . . 'solution NMR' 0.67 'Lower energy conformation without metal-binding constraints' 'RMSD on backbone; bonds to copper ligand were not used in structure calculation' 21028 1 yes BMRB 21023 . . 'solution NMR' 0.37 'Higher energy conformation without metal-binding constraints' 'RMSD on backbone; bonds to copper ligand were not used in structure calculation' 21028 1 yes BMRB 21024 . . 'solution NMR' 0.48 'Cu-bidentate-bound MDCSGCSRPG cyclic peptide' 'Cu-bidentate-bound MDCSGCSRPG cyclic peptide from acidic conditions' 21028 1 yes BMRB 21025 . . 'solution NMR' 0.26 'MDCSGCSRPG cyclic peptide solved without Zn binding acidic conditions' 'MDCSGCSRPG cyclic peptide solved with no Zn bonds, from acidic conditions' 21028 1 yes BMRB 21026 . . 'solution NMR' 0.86 'MDCSGCSRPG cyclic peptide solved without Zn binding basic conditions' 'MDCSGCSRPG cyclic peptide solved with no Zn bonds, from basic conditions' 21028 1 yes BMRB 21027 . . 'solution NMR' 0.43 'MDCSGCSRPG cyclic peptide complex with Zn and hydroxo under basic conditions' 'MDCSGCSRPG cyclic peptide complex with Zn and hydroxo under basic conditions' 21028 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_MDCSGCSRPG+Zn-H2O_acidic _Entity.Sf_category entity _Entity.Sf_framecode MDCSGCSRPG+Zn-H2O_acidic _Entity.Entry_ID 21028 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name MDCSGCSRPG+Zn-H2O_acidic _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 MDCSGCSRPG _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 10 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Head-to-tail cyclic peptide' _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 1 MET . 21028 1 2 2 ASP . 21028 1 3 3 CYS . 21028 1 4 4 SER . 21028 1 5 5 GLY . 21028 1 6 6 CYS . 21028 1 7 7 SER . 21028 1 8 8 ARG . 21028 1 9 9 PRO . 21028 1 10 10 GLY . 21028 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 . MET 1 1 21028 1 . ASP 2 2 21028 1 . CYS 3 3 21028 1 . SER 4 4 21028 1 . GLY 5 5 21028 1 . CYS 6 6 21028 1 . SER 7 7 21028 1 . ARG 8 8 21028 1 . PRO 9 9 21028 1 . GLY 10 10 21028 1 stop_ save_ save_entity_ZEM _Entity.Sf_category entity _Entity.Sf_framecode entity_ZEM _Entity.Entry_ID 21028 _Entity.ID 2 _Entity.BMRB_code ZEM _Entity.Name '20-OXO-PROTOPORPHYRIN IX CONTAINING ZN(II)' _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 ZEM _Entity.Nonpolymer_comp_label $chem_comp_ZEM _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 642.051 _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 '20-OXO-PROTOPORPHYRIN IX CONTAINING ZN(II)' BMRB 21028 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID '20-OXO-PROTOPORPHYRIN IX CONTAINING ZN(II)' BMRB 21028 2 ZEM 'Three letter code' 21028 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 ZEM $chem_comp_ZEM 21028 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 ZEM C1A 21028 2 2 1 ZEM C1B 21028 2 3 1 ZEM C1C 21028 2 4 1 ZEM C1D 21028 2 5 1 ZEM C2A 21028 2 6 1 ZEM C2B 21028 2 7 1 ZEM C2C 21028 2 8 1 ZEM C2D 21028 2 9 1 ZEM C3A 21028 2 10 1 ZEM C3B 21028 2 11 1 ZEM C3C 21028 2 12 1 ZEM C3D 21028 2 13 1 ZEM C4A 21028 2 14 1 ZEM C4B 21028 2 15 1 ZEM C4C 21028 2 16 1 ZEM C4D 21028 2 17 1 ZEM CAA 21028 2 18 1 ZEM CAB 21028 2 19 1 ZEM CAC 21028 2 20 1 ZEM CAD 21028 2 21 1 ZEM CBA 21028 2 22 1 ZEM CBB 21028 2 23 1 ZEM CBC 21028 2 24 1 ZEM CBD 21028 2 25 1 ZEM CGA 21028 2 26 1 ZEM CGD 21028 2 27 1 ZEM CHA 21028 2 28 1 ZEM CHB 21028 2 29 1 ZEM CHC 21028 2 30 1 ZEM CHD 21028 2 31 1 ZEM CMA 21028 2 32 1 ZEM CMB 21028 2 33 1 ZEM CMC 21028 2 34 1 ZEM CMD 21028 2 35 1 ZEM H2A 21028 2 36 1 ZEM H2D 21028 2 37 1 ZEM HAA1 21028 2 38 1 ZEM HAA2 21028 2 39 1 ZEM HAB 21028 2 40 1 ZEM HAC 21028 2 41 1 ZEM HAD1 21028 2 42 1 ZEM HAD2 21028 2 43 1 ZEM HBA1 21028 2 44 1 ZEM HBA2 21028 2 45 1 ZEM HBB1 21028 2 46 1 ZEM HBB2 21028 2 47 1 ZEM HBC1 21028 2 48 1 ZEM HBC2 21028 2 49 1 ZEM HBD1 21028 2 50 1 ZEM HBD2 21028 2 51 1 ZEM HHA 21028 2 52 1 ZEM HHC 21028 2 53 1 ZEM HHD 21028 2 54 1 ZEM HMA1 21028 2 55 1 ZEM HMA2 21028 2 56 1 ZEM HMA3 21028 2 57 1 ZEM HMB1 21028 2 58 1 ZEM HMB2 21028 2 59 1 ZEM HMB3 21028 2 60 1 ZEM HMC1 21028 2 61 1 ZEM HMC2 21028 2 62 1 ZEM HMC3 21028 2 63 1 ZEM HMD1 21028 2 64 1 ZEM HMD2 21028 2 65 1 ZEM HMD3 21028 2 66 1 ZEM HZ 21028 2 67 1 ZEM NA 21028 2 68 1 ZEM NB 21028 2 69 1 ZEM NC 21028 2 70 1 ZEM ND 21028 2 71 1 ZEM O1A 21028 2 72 1 ZEM O1D 21028 2 73 1 ZEM O2A 21028 2 74 1 ZEM O2D 21028 2 75 1 ZEM OZ 21028 2 76 1 ZEM ZN 21028 2 stop_ save_ save_entity_HOH _Entity.Sf_category entity _Entity.Sf_framecode entity_HOH _Entity.Entry_ID 21028 _Entity.ID 3 _Entity.BMRB_code HOH _Entity.Name WATER _Entity.Type water _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 HOH _Entity.Nonpolymer_comp_label $chem_comp_HOH _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 18.015 _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 WATER BMRB 21028 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID WATER BMRB 21028 3 HOH 'Three letter code' 21028 3 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 HOH $chem_comp_HOH 21028 3 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 HOH H1 21028 3 2 1 HOH H2 21028 3 3 1 HOH O 21028 3 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 21028 _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 $MDCSGCSRPG+Zn-H2O_acidic . . organism . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 21028 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 21028 _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 $MDCSGCSRPG+Zn-H2O_acidic . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 21028 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZEM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZEM _Chem_comp.Entry_ID 21028 _Chem_comp.ID ZEM _Chem_comp.Provenance PDB _Chem_comp.Name '20-OXO-PROTOPORPHYRIN IX CONTAINING ZN(II)' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ZEM _Chem_comp.PDB_code ZEM _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2012-04-05 _Chem_comp.Modified_date 2012-04-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZEM _Chem_comp.Number_atoms_all 76 _Chem_comp.Number_atoms_nh 44 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/C34H34N4O5.Zn/c1-7-20-16(3)24-14-27-21(8-2)18(5)32(37-27)34(43)33-19(6)23(10-12-31(41)42)29(38-33)15-28-22(9-11-30(39)40)17(4)25(36-28)13-26(20)35-24;/h7-8,13-15H,1-2,9-12H2,3-6H3,(H5,35,36,37,38,39,40,41,42,43);/q;+2/p-2/b24-14-,25-13-,26-13-,27-14-,28-15-,29-15-,34-32+,34-33+;/fC34H32N4O5.Zn/h39,41,43H;/q-2;m/rC34H32N4O5Zn/c1-7-20-16(3)24-14-27-21(8-2)18(5)32-34(43)33-19(6)23(10-12-31(41)42)29-15-28-22(9-11-30(39)40)17(4)25-13-26(20)35(24)44(36(25)28,37(27)32)38(29)33/h7-8,13-15,43H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/f/h39,41H _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 'ZN(II)-(20-OXO-PROTOPORPHYRIN IX)' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C34 H32 N4 O5 Zn' _Chem_comp.Formula_weight 642.051 _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 'not provided' _Chem_comp.Ideal_coordinates_missing_flag yes _Chem_comp.Model_coordinates_db_code 1ML2 _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 Cc1c(c2n3c1C(=C4C(=C(C5=[N]4[Zn]36[N]7=C(C=C8N6C(=C5)C(=C8C=C)C)C(=C(C7=C2)CCC(=O)O)C)C=C)C)O)CCC(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 21028 ZEM Cc1c(c2n3c1C(=C4C(=C(C5=[N]4[Zn]36[N]7=C(C=C8N6C(=C5)C(=C8C=C)C)C(=C(C7=C2)CCC(=O)O)C)C=C)C)O)CCC(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 21028 ZEM CC1=C(CCC(O)=O)C2=Cc3n4[Zn]5|6|N2=C1C=c7n5c(=CC8=N|6C(=C(O)c4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C SMILES CACTVS 3.341 21028 ZEM CC1=C(CCC(O)=O)C2=Cc3n4[Zn]5|6|N2=C1C=c7n5c(=CC8=N|6C(=C(O)c4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C SMILES_CANONICAL CACTVS 3.341 21028 ZEM GKGQUBKNYNPVCL-ZALNKZPHDI InChIKey InChI 1.02b 21028 ZEM InChI=1/C34H34N4O5.Zn/c1-7-20-16(3)24-14-27-21(8-2)18(5)32(37-27)34(43)33-19(6)23(10-12-31(41)42)29(38-33)15-28-22(9-11-30(39)40)17(4)25(36-28)13-26(20)35-24;/h7-8,13-15H,1-2,9-12H2,3-6H3,(H5,35,36,37,38,39,40,41,42,43);/q;+2/p-2/b24-14-,25-13-,26-13-,27-14-,28-15-,29-15-,34-32+,34-33+;/fC34H32N4O5.Zn/h39,41,43H;/q-2;m/rC34H32N4O5Zn/c1-7-20-16(3)24-14-27-21(8-2)18(5)32-34(43)33-19(6)23(10-12-31(41)42)29-15-28-22(9-11-30(39)40)17(4)25-13-26(20)35(24)44(36(25)28,37(27)32)38(29)33/h7-8,13-15,43H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/f/h39,41H InChI InChI 1.02b 21028 ZEM 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 0 . . . 0 no no . . . . 14.357 . 23.799 . 41.953 . . . . 1 . 21028 ZEM NA NA NA 'N A' . N . . N 0 . . . 1 yes no . . . . 12.631 . 23.345 . 42.965 . . . . 2 . 21028 ZEM NB NB NB 'N B' . N . . N 0 . . . 1 yes no . . . . 13.464 . 25.512 . 41.298 . . . . 3 . 21028 ZEM NC NC NC 'N C' . N . . N 0 . . . 1 yes no . . . . 16.184 . 24.465 . 41.373 . . . . 4 . 21028 ZEM ND ND ND 'N D' . N . . N 0 . . . 1 yes no . . . . 15.280 . 22.196 . 42.826 . . . . 5 . 21028 ZEM C1A C1A C1A C1A . C . . N 0 . . . 1 yes no . . . . 12.434 . 22.240 . 43.772 . . . . 6 . 21028 ZEM CHA CHA CHA CHA . C . . N 0 . . . 1 yes no . . . . 13.378 . 21.261 . 44.063 . . . . 7 . 21028 ZEM C4D C4D C4D C4D . C . . N 0 . . . 1 yes no . . . . 14.688 . 21.227 . 43.605 . . . . 8 . 21028 ZEM C1B C1B C1B C1B . C . . N 0 . . . 1 yes no . . . . 12.178 . 25.957 . 41.537 . . . . 9 . 21028 ZEM CHB CHB CHB CHB . C . . N 0 . . . 1 yes no . . . . 11.234 . 25.288 . 42.337 . . . . 10 . 21028 ZEM OZ OZ OZ OZ . O . . N 0 . . . 1 no no . . . . 10.016 . 25.864 . 42.476 . . . . 11 . 21028 ZEM C4A C4A C4A C4A . C . . N 0 . . . 1 yes no . . . . 11.452 . 24.066 . 42.997 . . . . 12 . 21028 ZEM C1C C1C C1C C1C . C . . N 0 . . . 1 yes no . . . . 16.424 . 25.635 . 40.680 . . . . 13 . 21028 ZEM CHC CHC CHC CHC . C . . N 0 . . . 1 yes no . . . . 15.455 . 26.568 . 40.306 . . . . 14 . 21028 ZEM C4B C4B C4B C4B . C . . N 0 . . . 1 yes no . . . . 14.089 . 26.512 . 40.584 . . . . 15 . 21028 ZEM C1D C1D C1D C1D . C . . N 0 . . . 1 yes no . . . . 16.616 . 21.867 . 42.774 . . . . 16 . 21028 ZEM CHD CHD CHD CHD . C . . N 0 . . . 1 yes no . . . . 17.618 . 22.660 . 42.223 . . . . 17 . 21028 ZEM C4C C4C C4C C4C . C . . N 0 . . . 1 yes no . . . . 17.418 . 23.882 . 41.582 . . . . 18 . 21028 ZEM C2A C2A C2A C2A . C . . N 0 . . . 1 yes no . . . . 11.060 . 22.194 . 44.196 . . . . 19 . 21028 ZEM CAA CAA CAA CAA . C . . N 0 . . . 1 no no . . . . 10.423 . 21.052 . 44.978 . . . . 20 . 21028 ZEM C3A C3A C3A C3A . C . . N 0 . . . 1 yes no . . . . 10.457 . 23.313 . 43.736 . . . . 21 . 21028 ZEM CMA CMA CMA CMA . C . . N 0 . . . 1 no no . . . . 8.976 . 23.605 . 43.975 . . . . 22 . 21028 ZEM CBA CBA CBA CBA . C . . N 0 . . . 1 no no . . . . 10.638 . 21.142 . 46.478 . . . . 23 . 21028 ZEM CGA CGA CGA CGA . C . . N 0 . . . 1 no no . . . . 10.045 . 19.957 . 47.206 . . . . 24 . 21028 ZEM O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 8.841 . 19.679 . 47.000 . . . . 25 . 21028 ZEM O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 10.777 . 19.307 . 47.982 . . . . 26 . 21028 ZEM C2B C2B C2B C2B . C . . N 0 . . . 1 no no . . . . 11.942 . 27.169 . 40.770 . . . . 27 . 21028 ZEM CMB CMB CMB CMB . C . . N 0 . . . 1 no no . . . . 10.630 . 27.955 . 40.656 . . . . 28 . 21028 ZEM C3B C3B C3B C3B . C . . N 0 . . . 1 no no . . . . 13.108 . 27.481 . 40.149 . . . . 29 . 21028 ZEM CAB CAB CAB CAB . C . . N 0 . . . 1 no no . . . . 13.348 . 28.532 . 39.244 . . . . 30 . 21028 ZEM CBB CBB CBB CBB . C . . N 0 . . . 1 no no . . . . 12.449 . 28.959 . 38.190 . . . . 31 . 21028 ZEM C2C C2C C2C C2C . C . . N 0 . . . 1 yes no . . . . 17.842 . 25.775 . 40.434 . . . . 32 . 21028 ZEM CMC CMC CMC CMC . C . . N 0 . . . 1 no no . . . . 18.489 . 26.931 . 39.661 . . . . 33 . 21028 ZEM C3C C3C C3C C3C . C . . N 0 . . . 1 yes no . . . . 18.459 . 24.724 . 41.035 . . . . 34 . 21028 ZEM CAC CAC CAC CAC . C . . N 0 . . . 1 no no . . . . 19.840 . 24.474 . 41.146 . . . . 35 . 21028 ZEM CBC CBC CBC CBC . C . . N 0 . . . 1 no no . . . . 20.863 . 24.758 . 40.156 . . . . 36 . 21028 ZEM C2D C2D C2D C2D . C . . N 0 . . . 1 no no . . . . 16.782 . 20.505 . 43.231 . . . . 37 . 21028 ZEM CMD CMD CMD CMD . C . . N 0 . . . 1 no no . . . . 18.031 . 19.644 . 43.070 . . . . 38 . 21028 ZEM C3D C3D C3D C3D . C . . N 0 . . . 1 no no . . . . 15.590 . 20.108 . 43.738 . . . . 39 . 21028 ZEM CAD CAD CAD CAD . C . . N 0 . . . 1 no no . . . . 15.242 . 18.726 . 44.307 . . . . 40 . 21028 ZEM CBD CBD CBD CBD . C . . N 0 . . . 1 no no . . . . 15.324 . 18.725 . 45.832 . . . . 41 . 21028 ZEM CGD CGD CGD CGD . C . . N 0 . . . 1 no no . . . . 14.897 . 17.407 . 46.457 . . . . 42 . 21028 ZEM O1D O1D O1D O1D . O . . N 0 . . . 1 no no . . . . 14.734 . 17.370 . 47.696 . . . . 43 . 21028 ZEM O2D O2D O2D O2D . O . . N 0 . . . 1 no no . . . . 14.728 . 16.410 . 45.723 . . . . 44 . 21028 ZEM HHA HHA HHA HHA . H . . N 0 . . . 1 no no . . . . 13.057 . 20.433 . 44.718 . . . . 45 . 21028 ZEM HZ HZ HZ HZ . H . . N 0 . . . 1 no no . . . . 9.378 . 25.412 . 43.016 . . . . 46 . 21028 ZEM HHC HHC HHC HHC . H . . N 0 . . . 1 no no . . . . 15.805 . 27.441 . 39.730 . . . . 47 . 21028 ZEM HHD HHD HHD HHD . H . . N 0 . . . 1 no no . . . . 18.654 . 22.290 . 42.300 . . . . 48 . 21028 ZEM HAA1 HAA1 HAA1 1HAA . H . . N 0 . . . 0 no no . . . . 9.336 . 20.971 . 44.741 . . . . 49 . 21028 ZEM HAA2 HAA2 HAA2 2HAA . H . . N 0 . . . 0 no no . . . . 10.772 . 20.067 . 44.589 . . . . 50 . 21028 ZEM HMA1 HMA1 HMA1 1HMA . H . . N 0 . . . 0 no no . . . . 8.211 . 23.026 . 44.543 . . . . 51 . 21028 ZEM HMA2 HMA2 HMA2 2HMA . H . . N 0 . . . 0 no no . . . . 8.951 . 24.628 . 44.417 . . . . 52 . 21028 ZEM HMA3 HMA3 HMA3 3HMA . H . . N 0 . . . 0 no no . . . . 8.540 . 23.738 . 42.957 . . . . 53 . 21028 ZEM HBA1 HBA1 HBA1 1HBA . H . . N 0 . . . 0 no no . . . . 11.717 . 21.270 . 46.725 . . . . 54 . 21028 ZEM HBA2 HBA2 HBA2 2HBA . H . . N 0 . . . 0 no no . . . . 10.248 . 22.104 . 46.885 . . . . 55 . 21028 ZEM H2A H2A H2A H2A . H . . N 0 . . . 1 no no . . . . 10.404 . 18.562 . 48.439 . . . . 56 . 21028 ZEM HMB1 HMB1 HMB1 1HMB . H . . N 0 . . . 0 no no . . . . 10.449 . 28.884 . 40.067 . . . . 57 . 21028 ZEM HMB2 HMB2 HMB2 2HMB . H . . N 0 . . . 0 no no . . . . 9.861 . 27.222 . 40.315 . . . . 58 . 21028 ZEM HMB3 HMB3 HMB3 3HMB . H . . N 0 . . . 0 no no . . . . 10.320 . 28.188 . 41.701 . . . . 59 . 21028 ZEM HAB HAB HAB HAB . H . . N 0 . . . 1 no no . . . . 14.309 . 29.058 . 39.369 . . . . 60 . 21028 ZEM HBB1 HBB1 HBB1 1HBB . H . . N 0 . . . 0 no no . . . . 11.488 . 28.432 . 38.064 . . . . 61 . 21028 ZEM HBB2 HBB2 HBB2 2HBB . H . . N 0 . . . 0 no no . . . . 12.637 . 29.782 . 37.480 . . . . 62 . 21028 ZEM HMC1 HMC1 HMC1 1HMC . H . . N 0 . . . 0 no no . . . . 19.582 . 27.039 . 39.471 . . . . 63 . 21028 ZEM HMC2 HMC2 HMC2 2HMC . H . . N 0 . . . 0 no no . . . . 17.984 . 26.975 . 38.667 . . . . 64 . 21028 ZEM HMC3 HMC3 HMC3 3HMC . H . . N 0 . . . 0 no no . . . . 18.153 . 27.873 . 40.152 . . . . 65 . 21028 ZEM HAC HAC HAC HAC . H . . N 0 . . . 1 no no . . . . 20.149 . 24.012 . 42.098 . . . . 66 . 21028 ZEM HBC1 HBC1 HBC1 1HBC . H . . N 0 . . . 0 no no . . . . 20.553 . 25.220 . 39.203 . . . . 67 . 21028 ZEM HBC2 HBC2 HBC2 2HBC . H . . N 0 . . . 0 no no . . . . 21.945 . 24.562 . 40.243 . . . . 68 . 21028 ZEM HMD1 HMD1 HMD1 1HMD . H . . N 0 . . . 0 no no . . . . 18.159 . 18.593 . 43.422 . . . . 69 . 21028 ZEM HMD2 HMD2 HMD2 2HMD . H . . N 0 . . . 0 no no . . . . 18.269 . 19.639 . 41.980 . . . . 70 . 21028 ZEM HMD3 HMD3 HMD3 3HMD . H . . N 0 . . . 0 no no . . . . 18.872 . 20.227 . 43.512 . . . . 71 . 21028 ZEM HAD1 HAD1 HAD1 1HAD . H . . N 0 . . . 0 no no . . . . 14.247 . 18.372 . 43.948 . . . . 72 . 21028 ZEM HAD2 HAD2 HAD2 2HAD . H . . N 0 . . . 0 no no . . . . 15.877 . 17.925 . 43.860 . . . . 73 . 21028 ZEM HBD1 HBD1 HBD1 1HBD . H . . N 0 . . . 0 no no . . . . 16.345 . 19.012 . 46.173 . . . . 74 . 21028 ZEM HBD2 HBD2 HBD2 2HBD . H . . N 0 . . . 0 no no . . . . 14.740 . 19.573 . 46.260 . . . . 75 . 21028 ZEM H2D H2D H2D H2D . H . . N 0 . . . 1 no no . . . . 14.461 . 15.586 . 46.113 . . . . 76 . 21028 ZEM 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 ZN NA no N 1 . 21028 ZEM 2 . SING ZN NB no N 2 . 21028 ZEM 3 . SING ZN NC no N 3 . 21028 ZEM 4 . SING ZN ND no N 4 . 21028 ZEM 5 . SING NA C1A yes N 5 . 21028 ZEM 6 . SING NA C4A yes N 6 . 21028 ZEM 7 . SING NB C1B yes N 7 . 21028 ZEM 8 . DOUB NB C4B yes N 8 . 21028 ZEM 9 . SING NC C1C yes N 9 . 21028 ZEM 10 . SING NC C4C yes N 10 . 21028 ZEM 11 . SING ND C4D yes N 11 . 21028 ZEM 12 . DOUB ND C1D yes N 12 . 21028 ZEM 13 . SING C1A CHA yes N 13 . 21028 ZEM 14 . DOUB C1A C2A yes N 14 . 21028 ZEM 15 . DOUB CHA C4D yes N 15 . 21028 ZEM 16 . SING CHA HHA no N 16 . 21028 ZEM 17 . SING C4D C3D no N 17 . 21028 ZEM 18 . DOUB C1B CHB yes N 18 . 21028 ZEM 19 . SING C1B C2B no N 19 . 21028 ZEM 20 . SING CHB OZ no N 20 . 21028 ZEM 21 . SING CHB C4A yes N 21 . 21028 ZEM 22 . SING OZ HZ no N 22 . 21028 ZEM 23 . DOUB C4A C3A yes N 23 . 21028 ZEM 24 . DOUB C1C CHC yes N 24 . 21028 ZEM 25 . SING C1C C2C yes N 25 . 21028 ZEM 26 . SING CHC C4B yes N 26 . 21028 ZEM 27 . SING CHC HHC no N 27 . 21028 ZEM 28 . SING C4B C3B no N 28 . 21028 ZEM 29 . SING C1D CHD yes N 29 . 21028 ZEM 30 . SING C1D C2D no N 30 . 21028 ZEM 31 . DOUB CHD C4C yes N 31 . 21028 ZEM 32 . SING CHD HHD no N 32 . 21028 ZEM 33 . SING C4C C3C yes N 33 . 21028 ZEM 34 . SING C2A CAA no N 34 . 21028 ZEM 35 . SING C2A C3A yes N 35 . 21028 ZEM 36 . SING CAA CBA no N 36 . 21028 ZEM 37 . SING CAA HAA1 no N 37 . 21028 ZEM 38 . SING CAA HAA2 no N 38 . 21028 ZEM 39 . SING C3A CMA no N 39 . 21028 ZEM 40 . SING CMA HMA1 no N 40 . 21028 ZEM 41 . SING CMA HMA2 no N 41 . 21028 ZEM 42 . SING CMA HMA3 no N 42 . 21028 ZEM 43 . SING CBA CGA no N 43 . 21028 ZEM 44 . SING CBA HBA1 no N 44 . 21028 ZEM 45 . SING CBA HBA2 no N 45 . 21028 ZEM 46 . DOUB CGA O1A no N 46 . 21028 ZEM 47 . SING CGA O2A no N 47 . 21028 ZEM 48 . SING O2A H2A no N 48 . 21028 ZEM 49 . SING C2B CMB no N 49 . 21028 ZEM 50 . DOUB C2B C3B no N 50 . 21028 ZEM 51 . SING CMB HMB1 no N 51 . 21028 ZEM 52 . SING CMB HMB2 no N 52 . 21028 ZEM 53 . SING CMB HMB3 no N 53 . 21028 ZEM 54 . SING C3B CAB no N 54 . 21028 ZEM 55 . DOUB CAB CBB no N 55 . 21028 ZEM 56 . SING CAB HAB no N 56 . 21028 ZEM 57 . SING CBB HBB1 no N 57 . 21028 ZEM 58 . SING CBB HBB2 no N 58 . 21028 ZEM 59 . SING C2C CMC no N 59 . 21028 ZEM 60 . DOUB C2C C3C yes N 60 . 21028 ZEM 61 . SING CMC HMC1 no N 61 . 21028 ZEM 62 . SING CMC HMC2 no N 62 . 21028 ZEM 63 . SING CMC HMC3 no N 63 . 21028 ZEM 64 . SING C3C CAC no N 64 . 21028 ZEM 65 . DOUB CAC CBC no N 65 . 21028 ZEM 66 . SING CAC HAC no N 66 . 21028 ZEM 67 . SING CBC HBC1 no N 67 . 21028 ZEM 68 . SING CBC HBC2 no N 68 . 21028 ZEM 69 . SING C2D CMD no N 69 . 21028 ZEM 70 . DOUB C2D C3D no N 70 . 21028 ZEM 71 . SING CMD HMD1 no N 71 . 21028 ZEM 72 . SING CMD HMD2 no N 72 . 21028 ZEM 73 . SING CMD HMD3 no N 73 . 21028 ZEM 74 . SING C3D CAD no N 74 . 21028 ZEM 75 . SING CAD CBD no N 75 . 21028 ZEM 76 . SING CAD HAD1 no N 76 . 21028 ZEM 77 . SING CAD HAD2 no N 77 . 21028 ZEM 78 . SING CBD CGD no N 78 . 21028 ZEM 79 . SING CBD HBD1 no N 79 . 21028 ZEM 80 . SING CBD HBD2 no N 80 . 21028 ZEM 81 . DOUB CGD O1D no N 81 . 21028 ZEM 82 . SING CGD O2D no N 82 . 21028 ZEM 83 . SING O2D H2D no N 83 . 21028 ZEM stop_ save_ save_chem_comp_HOH _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HOH _Chem_comp.Entry_ID 21028 _Chem_comp.ID HOH _Chem_comp.Provenance PDB _Chem_comp.Name WATER _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code HOH _Chem_comp.PDB_code HOH _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-04-05 _Chem_comp.Modified_date 2012-04-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces MTO _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HOH _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/H2O/h1H2 _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 'H2 O' _Chem_comp.Formula_weight 18.015 _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 1NHE _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/H2O/h1H2 InChI InChI 1.03 21028 HOH O SMILES ACDLabs 10.04 21028 HOH O SMILES CACTVS 3.341 21028 HOH O SMILES 'OpenEye OEToolkits' 1.5.0 21028 HOH O SMILES_CANONICAL CACTVS 3.341 21028 HOH O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 21028 HOH XLYOFNOQVPJJNP-UHFFFAOYSA-N InChIKey InChI 1.03 21028 HOH 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 oxidane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 21028 HOH water 'SYSTEMATIC NAME' ACDLabs 10.04 21028 HOH 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 O O O O . O . . N 0 . . . 1 no no . . . . -23.107 . 18.401 . -21.626 . -0.064 0.000 0.000 1 . 21028 HOH H1 H1 H1 1H . H . . N 0 . . . 1 no no . . . . -22.157 . 18.401 . -21.626 . 0.512 0.000 -0.776 2 . 21028 HOH H2 H2 H2 2H . H . . N 0 . . . 1 no no . . . . -23.424 . 18.401 . -20.730 . 0.512 0.000 0.776 3 . 21028 HOH 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 O H1 no N 1 . 21028 HOH 2 . SING O H2 no N 2 . 21028 HOH stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 21028 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; The peptide was dissolved in TDW and the pH adjusted to 3.0. The peptide was lyophilized and subsequently (2.0 mg, 2.01 umol) dissolved in DMSO-d6 (450 uL); and a stock solution of ZnCl2 (50 uL, 40.0 mM) in TDW was added, giving a dilution factor of 10 and a final concentration of 4.0 mM. ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '10% TDW/d6-DMSO' _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 MDCSGCSRPG 'natural abundance' . . 1 $MDCSGCSRPG+Zn-H2O_acidic . protein 4.0 . . mM . . . . 21028 1 2 ZnCl2 'natural abundance' . . . . . . 4.0 . . mM . . . . 21028 1 3 DMSO [U-2H] . . . . . . 90 . . % . . . . 21028 1 4 H2O 'natural abundance' . . . . . . 10 . . % . . . . 21028 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 21028 _Sample_condition_list.ID 1 _Sample_condition_list.Details '5 mm NMR tube' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH* 3.0 0.3 pH 21028 1 temperature 298 0.1 K 21028 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 21028 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 1.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 21028 1 'Chimera UCSF' 'Pettersen, E. F.; Goddard, T. D.; Huang, C. C.; Couch, G. S.; Greenblatt, D. M.; Meng, E. C.; Ferrin, T. E. Journal of Computational Chemistry 2004, 25, 1605.' . 21028 1 Goddard . . 21028 1 'Koradi, Billeter and Wuthrich' . . 21028 1 'Schwieters, Kuszewski, Tjandra and Clore' . . 21028 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 21028 1 collection 21028 1 'data analysis' 21028 1 'peak picking' 21028 1 processing 21028 1 refinement 21028 1 'structure solution' 21028 1 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 21028 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details '+ XYZ gradients, selective probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE DMX' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 21028 _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 'AVANCE DMX' . 600 '+ XYZ gradients, selective probe' . . 21028 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 21028 _Experiment_list.ID 1 _Experiment_list.Details 'Water suppression with gradients.' 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-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 21028 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 21028 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 21028 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_DMSO _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_DMSO _Chem_shift_reference.Entry_ID 21028 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 'Relative to DMSO at 2.50 ppm' 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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DMSO 'methyl protons' . . . . ppm 2.50 internal direct 1 . . . . . . . . . 21028 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_MDCSGCSRPG+Zn_from_acidic _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode MDCSGCSRPG+Zn_from_acidic _Assigned_chem_shift_list.Entry_ID 21028 _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_DMSO _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H COSY' . . . 21028 1 2 '2D 1H-1H TOCSY' . . . 21028 1 3 '2D 1H-1H NOESY' . . . 21028 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $TOPSPIN . . 21028 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 MET H H 1 7.61 . . . . . . . 1 MET H . 21028 1 2 . 1 1 1 1 MET HA H 1 4.32 . . . . . . . 1 MET HA . 21028 1 3 . 1 1 1 1 MET HB2 H 1 2.28 . . . . . . . 1 MET HB2 . 21028 1 4 . 1 1 1 1 MET HB3 H 1 1.92 . . . . . . . 1 MET HB3 . 21028 1 5 . 1 1 1 1 MET HG2 H 1 2.46 . . . . . . . 1 MET HG2 . 21028 1 6 . 1 1 1 1 MET HG3 H 1 2.46 . . . . . . . 1 MET HG3 . 21028 1 7 . 1 1 2 2 ASP H H 1 8.65 . . . . . . . 2 ASP H . 21028 1 8 . 1 1 2 2 ASP HA H 1 4.55 . . . . . . . 2 ASP HA . 21028 1 9 . 1 1 2 2 ASP HB2 H 1 2.81 . . . . . . . 2 ASP HB2 . 21028 1 10 . 1 1 2 2 ASP HB3 H 1 2.42 . . . . . . . 2 ASP HB3 . 21028 1 11 . 1 1 3 3 CYS H H 1 7.42 . . . . . . . 3 CYS H . 21028 1 12 . 1 1 3 3 CYS HA H 1 4.65 . . . . . . . 3 CYS HA . 21028 1 13 . 1 1 3 3 CYS HB2 H 1 3.06 . . . . . . . 3 CYS HB2 . 21028 1 14 . 1 1 3 3 CYS HB3 H 1 3.06 . . . . . . . 3 CYS HB3 . 21028 1 15 . 1 1 4 4 SER H H 1 8.81 . . . . . . . 4 SER H . 21028 1 16 . 1 1 4 4 SER HA H 1 4.14 . . . . . . . 4 SER HA . 21028 1 17 . 1 1 4 4 SER HB2 H 1 3.62 . . . . . . . 4 SER HB2 . 21028 1 18 . 1 1 4 4 SER HB3 H 1 3.56 . . . . . . . 4 SER HB3 . 21028 1 19 . 1 1 5 5 GLY H H 1 8.76 . . . . . . . 5 GLY H . 21028 1 20 . 1 1 5 5 GLY HA2 H 1 3.72 . . . . . . . 5 GLY HA2 . 21028 1 21 . 1 1 5 5 GLY HA3 H 1 3.57 . . . . . . . 5 GLY HA3 . 21028 1 22 . 1 1 6 6 CYS H H 1 8.33 . . . . . . . 6 CYS H . 21028 1 23 . 1 1 6 6 CYS HA H 1 4.13 . . . . . . . 6 CYS HA . 21028 1 24 . 1 1 6 6 CYS HB2 H 1 3.67 . . . . . . . 6 CYS HB2 . 21028 1 25 . 1 1 6 6 CYS HB3 H 1 3.52 . . . . . . . 6 CYS HB3 . 21028 1 26 . 1 1 7 7 SER H H 1 7.23 . . . . . . . 7 SER H . 21028 1 27 . 1 1 7 7 SER HA H 1 4.32 . . . . . . . 7 SER HA . 21028 1 28 . 1 1 7 7 SER HB2 H 1 3.20 . . . . . . . 7 SER HB2 . 21028 1 29 . 1 1 7 7 SER HB3 H 1 3.20 . . . . . . . 7 SER HB3 . 21028 1 30 . 1 1 8 8 ARG H H 1 7.11 . . . . . . . 8 ARG H . 21028 1 31 . 1 1 8 8 ARG HA H 1 4.49 . . . . . . . 8 ARG HA . 21028 1 32 . 1 1 8 8 ARG HB2 H 1 1.64 . . . . . . . 8 ARG HB2 . 21028 1 33 . 1 1 8 8 ARG HB3 H 1 1.64 . . . . . . . 8 ARG HB3 . 21028 1 34 . 1 1 8 8 ARG HD2 H 1 3.60 . . . . . . . 8 ARG HD2 . 21028 1 35 . 1 1 8 8 ARG HD3 H 1 3.60 . . . . . . . 8 ARG HD3 . 21028 1 36 . 1 1 8 8 ARG HE H 1 7.46 . . . . . . . 8 ARG HE . 21028 1 37 . 1 1 8 8 ARG HG2 H 1 1.52 . . . . . . . 8 ARG HG2 . 21028 1 38 . 1 1 8 8 ARG HG3 H 1 1.52 . . . . . . . 8 ARG HG3 . 21028 1 39 . 1 1 9 9 PRO HA H 1 4.23 . . . . . . . 9 PRO HA . 21028 1 40 . 1 1 9 9 PRO HB2 H 1 2.14 . . . . . . . 9 PRO HB2 . 21028 1 41 . 1 1 9 9 PRO HB3 H 1 1.73 . . . . . . . 9 PRO HB3 . 21028 1 42 . 1 1 9 9 PRO HD2 H 1 3.84 . . . . . . . 9 PRO HD2 . 21028 1 43 . 1 1 9 9 PRO HD3 H 1 3.50 . . . . . . . 9 PRO HD3 . 21028 1 44 . 1 1 9 9 PRO HG2 H 1 1.95 . . . . . . . 9 PRO HG2 . 21028 1 45 . 1 1 9 9 PRO HG3 H 1 1.86 . . . . . . . 9 PRO HG3 . 21028 1 46 . 1 1 10 10 GLY H H 1 8.46 . . . . . . . 10 GLY H . 21028 1 47 . 1 1 10 10 GLY HA2 H 1 3.90 . . . . . . . 10 GLY HA2 . 21028 1 48 . 1 1 10 10 GLY HA3 H 1 3.47 . . . . . . . 10 GLY HA3 . 21028 1 stop_ save_