data_16419 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16419 _Entry.Title ; Local Perturbations by Ligand Binding of Hydrogen Deuterium Exchange Kinetics in a Four-helix Bundle Protein, Acyl Coenzyme A Binding Protein (ACBP) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-07-23 _Entry.Accession_date 2009-07-23 _Entry.Last_release_date 2012-06-06 _Entry.Original_release_date 2012-06-06 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Birthe Kragelund . B. . 16419 2 Jens Knudsen . . . 16419 3 Flemming Poulsen . M. . 16419 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID chemical_rates 1 16419 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'chemical rates' 56 16419 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 . . 2012-06-06 2009-07-23 original author . 16419 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16419 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 7623386 _Citation.Full_citation . _Citation.Title 'Local perturbations by ligand binding of hydrogen deuterium exchange kinetics in a four-helix bundle protein, acyl coenzyme A binding protein (ACBP).' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 250 _Citation.Journal_issue 5 _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 695 _Citation.Page_last 706 _Citation.Year 1995 _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 B. Kragelund . B. . 16419 1 2 J. Knudsen . . . 16419 1 3 F. Poulsen . M. . 16419 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16419 _Assembly.ID 1 _Assembly.Name ACBP-palmitoyl-CoA _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 ACBP 1 $ACBP A . yes native no no . . . 16419 1 2 palmitoyl-CoA 2 $TH3 B . yes non-polymer no no . . . 16419 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ACBP _Entity.Sf_category entity _Entity.Sf_framecode ACBP _Entity.Entry_ID 16419 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name ACBP _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SQAEFDKAAEEVKHLKTKPA DEEMLFIYSHYKQATVGDIN TERPGMLDFKGKAKWDAWNE LKGTSKEDAMKAYIDKVEEL KKKYGI ; _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 86 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10043.79 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'acyl coenzyme A binding protein' _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 2049 . "acyl-coenzyme A binding protein" . . . . . 100.00 86 100.00 100.00 4.45e-54 . . . . 16419 1 2 no BMRB 2050 . "acyl-coenzyme A binding protein" . . . . . 100.00 86 100.00 100.00 4.45e-54 . . . . 16419 1 3 no PDB 1ACA . "Three-Dimensional Structure Of The Complex Between Acyl-Coenzyme A Binding Protein And Palmitoyl-Coenzyme A" . . . . . 100.00 86 100.00 100.00 4.45e-54 . . . . 16419 1 4 no PDB 1HB6 . "Structure Of Bovine Acyl-Coa Binding Protein In Orthorhombic Crystal Form" . . . . . 100.00 86 100.00 100.00 4.45e-54 . . . . 16419 1 5 no PDB 1HB8 . "Structure Of Bovine Acyl-Coa Binding Protein In Tetragonal Crystal Form" . . . . . 100.00 86 100.00 100.00 4.45e-54 . . . . 16419 1 6 no PDB 1NTI . "Rdc-Refined Nmr Structure Of Bovine Acyl-Coenzyme A Binding Protein, Acbp" . . . . . 100.00 86 100.00 100.00 4.45e-54 . . . . 16419 1 7 no PDB 1NVL . "Rdc-Refined Nmr Structure Of Bovine Acyl-Coenzyme A Binding Protein, Acbp, In Complex With Palmitoyl-Coenzyme A" . . . . . 100.00 86 100.00 100.00 4.45e-54 . . . . 16419 1 8 no PDB 2ABD . "The Three-Dimensional Structure Of Acyl-Coenzyme A Binding Protein From Bovine Liver. Structural Refinement Using Heteronuclear" . . . . . 100.00 86 100.00 100.00 4.45e-54 . . . . 16419 1 9 no EMBL CAA44618 . "acyl-CoA-binding protein /diazepam-binding inhibitor [synthetic construct]" . . . . . 100.00 87 100.00 100.00 4.24e-54 . . . . 16419 1 10 no GB AAA30495 . "endozepine precursor [Bos taurus]" . . . . . 100.00 87 100.00 100.00 4.24e-54 . . . . 16419 1 11 no GB AAI14182 . "Diazepam binding inhibitor (GABA receptor modulator, acyl-Coenzyme A binding protein) [Bos taurus]" . . . . . 100.00 87 100.00 100.00 4.24e-54 . . . . 16419 1 12 no GB AIM41257 . "acyl-CoA-binding protein [Bubalus bubalis]" . . . . . 100.00 87 98.84 98.84 4.66e-53 . . . . 16419 1 13 no GB ELR45212 . "Acyl-CoA-binding protein, partial [Bos mutus]" . . . . . 97.67 84 100.00 100.00 2.42e-52 . . . . 16419 1 14 no REF NP_001106792 . "acyl-CoA-binding protein [Bos taurus]" . . . . . 100.00 87 100.00 100.00 4.24e-54 . . . . 16419 1 15 no REF XP_004004799 . "PREDICTED: acyl-CoA-binding protein [Ovis aries]" . . . . . 100.00 87 97.67 98.84 8.04e-53 . . . . 16419 1 16 no REF XP_005910864 . "PREDICTED: acyl-CoA-binding protein isoform X2 [Bos mutus]" . . . . . 100.00 87 100.00 100.00 4.24e-54 . . . . 16419 1 17 no REF XP_006040065 . "PREDICTED: acyl-CoA-binding protein-like [Bubalus bubalis]" . . . . . 100.00 87 100.00 100.00 4.24e-54 . . . . 16419 1 18 no REF XP_006057227 . "PREDICTED: acyl-CoA-binding protein [Bubalus bubalis]" . . . . . 100.00 87 98.84 98.84 4.66e-53 . . . . 16419 1 19 no SP P07107 . "RecName: Full=Acyl-CoA-binding protein; Short=ACBP; AltName: Full=Diazepam-binding inhibitor; Short=DBI; AltName: Full=Endozepi" . . . . . 100.00 87 100.00 100.00 4.24e-54 . . . . 16419 1 20 no TPG DAA32604 . "TPA: acyl-CoA-binding protein [Bos taurus]" . . . . . 100.00 87 100.00 100.00 4.24e-54 . . . . 16419 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 . SER . 16419 1 2 . GLN . 16419 1 3 . ALA . 16419 1 4 . GLU . 16419 1 5 . PHE . 16419 1 6 . ASP . 16419 1 7 . LYS . 16419 1 8 . ALA . 16419 1 9 . ALA . 16419 1 10 . GLU . 16419 1 11 . GLU . 16419 1 12 . VAL . 16419 1 13 . LYS . 16419 1 14 . HIS . 16419 1 15 . LEU . 16419 1 16 . LYS . 16419 1 17 . THR . 16419 1 18 . LYS . 16419 1 19 . PRO . 16419 1 20 . ALA . 16419 1 21 . ASP . 16419 1 22 . GLU . 16419 1 23 . GLU . 16419 1 24 . MET . 16419 1 25 . LEU . 16419 1 26 . PHE . 16419 1 27 . ILE . 16419 1 28 . TYR . 16419 1 29 . SER . 16419 1 30 . HIS . 16419 1 31 . TYR . 16419 1 32 . LYS . 16419 1 33 . GLN . 16419 1 34 . ALA . 16419 1 35 . THR . 16419 1 36 . VAL . 16419 1 37 . GLY . 16419 1 38 . ASP . 16419 1 39 . ILE . 16419 1 40 . ASN . 16419 1 41 . THR . 16419 1 42 . GLU . 16419 1 43 . ARG . 16419 1 44 . PRO . 16419 1 45 . GLY . 16419 1 46 . MET . 16419 1 47 . LEU . 16419 1 48 . ASP . 16419 1 49 . PHE . 16419 1 50 . LYS . 16419 1 51 . GLY . 16419 1 52 . LYS . 16419 1 53 . ALA . 16419 1 54 . LYS . 16419 1 55 . TRP . 16419 1 56 . ASP . 16419 1 57 . ALA . 16419 1 58 . TRP . 16419 1 59 . ASN . 16419 1 60 . GLU . 16419 1 61 . LEU . 16419 1 62 . LYS . 16419 1 63 . GLY . 16419 1 64 . THR . 16419 1 65 . SER . 16419 1 66 . LYS . 16419 1 67 . GLU . 16419 1 68 . ASP . 16419 1 69 . ALA . 16419 1 70 . MET . 16419 1 71 . LYS . 16419 1 72 . ALA . 16419 1 73 . TYR . 16419 1 74 . ILE . 16419 1 75 . ASP . 16419 1 76 . LYS . 16419 1 77 . VAL . 16419 1 78 . GLU . 16419 1 79 . GLU . 16419 1 80 . LEU . 16419 1 81 . LYS . 16419 1 82 . LYS . 16419 1 83 . LYS . 16419 1 84 . TYR . 16419 1 85 . GLY . 16419 1 86 . ILE . 16419 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 16419 1 . GLN 2 2 16419 1 . ALA 3 3 16419 1 . GLU 4 4 16419 1 . PHE 5 5 16419 1 . ASP 6 6 16419 1 . LYS 7 7 16419 1 . ALA 8 8 16419 1 . ALA 9 9 16419 1 . GLU 10 10 16419 1 . GLU 11 11 16419 1 . VAL 12 12 16419 1 . LYS 13 13 16419 1 . HIS 14 14 16419 1 . LEU 15 15 16419 1 . LYS 16 16 16419 1 . THR 17 17 16419 1 . LYS 18 18 16419 1 . PRO 19 19 16419 1 . ALA 20 20 16419 1 . ASP 21 21 16419 1 . GLU 22 22 16419 1 . GLU 23 23 16419 1 . MET 24 24 16419 1 . LEU 25 25 16419 1 . PHE 26 26 16419 1 . ILE 27 27 16419 1 . TYR 28 28 16419 1 . SER 29 29 16419 1 . HIS 30 30 16419 1 . TYR 31 31 16419 1 . LYS 32 32 16419 1 . GLN 33 33 16419 1 . ALA 34 34 16419 1 . THR 35 35 16419 1 . VAL 36 36 16419 1 . GLY 37 37 16419 1 . ASP 38 38 16419 1 . ILE 39 39 16419 1 . ASN 40 40 16419 1 . THR 41 41 16419 1 . GLU 42 42 16419 1 . ARG 43 43 16419 1 . PRO 44 44 16419 1 . GLY 45 45 16419 1 . MET 46 46 16419 1 . LEU 47 47 16419 1 . ASP 48 48 16419 1 . PHE 49 49 16419 1 . LYS 50 50 16419 1 . GLY 51 51 16419 1 . LYS 52 52 16419 1 . ALA 53 53 16419 1 . LYS 54 54 16419 1 . TRP 55 55 16419 1 . ASP 56 56 16419 1 . ALA 57 57 16419 1 . TRP 58 58 16419 1 . ASN 59 59 16419 1 . GLU 60 60 16419 1 . LEU 61 61 16419 1 . LYS 62 62 16419 1 . GLY 63 63 16419 1 . THR 64 64 16419 1 . SER 65 65 16419 1 . LYS 66 66 16419 1 . GLU 67 67 16419 1 . ASP 68 68 16419 1 . ALA 69 69 16419 1 . MET 70 70 16419 1 . LYS 71 71 16419 1 . ALA 72 72 16419 1 . TYR 73 73 16419 1 . ILE 74 74 16419 1 . ASP 75 75 16419 1 . LYS 76 76 16419 1 . VAL 77 77 16419 1 . GLU 78 78 16419 1 . GLU 79 79 16419 1 . LEU 80 80 16419 1 . LYS 81 81 16419 1 . LYS 82 82 16419 1 . LYS 83 83 16419 1 . TYR 84 84 16419 1 . GLY 85 85 16419 1 . ILE 86 86 16419 1 stop_ save_ save_TH3 _Entity.Sf_category entity _Entity.Sf_framecode TH3 _Entity.Entry_ID 16419 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name TH3 _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID TH3 _Entity.Nonpolymer_comp_label $chem_comp_TH3 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . TH3 . 16419 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 16419 _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 $ACBP . 9913 organism . 'Bos taurus' cow . . Eukaryota Metazoa Bos taurus . . . . . . . . . . . . . . . . . . . . . 16419 1 2 2 $TH3 . 9913 organism . 'Bos taurus' cow . . Eukaryota Metazoa Bos taurus . . . . . . . . . . . . . . . . . . . . . 16419 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 16419 _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 $ACBP . 'purified from the natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16419 1 2 2 $TH3 . 'purified from the natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16419 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_TH3 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_TH3 _Chem_comp.Entry_ID 16419 _Chem_comp.ID TH3 _Chem_comp.Provenance . _Chem_comp.Name 'TRANS DELTA2 PALMITENOYL-COENZYMEA' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code TH3 _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date 2007-03-30 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code TH3 _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C37 H64 N7 O17 P3 S' _Chem_comp.Formula_weight 1003.927 _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 yes _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 ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Nov 4 13:24:49 2011 ; _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 CCCCCCCCCCCCCC=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 16419 TH3 CCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1[C@@H]([C@H]([C@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16419 TH3 CCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OCC1OC(C(O)C1O[P](O)(O)=O)n2cnc3c(N)ncnc23 SMILES_CANONICAL CACTVS 3.341 16419 TH3 CCCCCCCCCCCCCC=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OCC1OC(C(O)C1O[P](O)(O)=O)n2cnc3c(N)ncnc23 SMILES CACTVS 3.341 16419 TH3 InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h16-17,24-26,30-32,36,47-48H,4-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/b17-16+ InChI InChI 1.03 16419 TH3 JUPAQFRKPHPXLD-WUKNDPDISA-N InChIKey InChI 1.03 16419 TH3 O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)/C=C/CCCCCCCCCCCCC SMILES ACDLabs 10.04 16419 TH3 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 'S-{17-[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl} (2E)-hexadec-2-enethioate (non-preferred name)' 'SYSTEMATIC NAME' ACDLabs 10.04 16419 TH3 'S-[2-[3-[[(2R)-4-[[[(2R,3R,4R,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] (E)-hexadec-2-enethioate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16419 TH3 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 . . C . . N 0 . . . . no no . . . . 1.353 . 26.704 . 14.203 . 1.353 26.704 14.203 1 . 16419 TH3 C2 . C2 . . C . . N 0 . . . . no no . . . . 2.432 . 27.291 . 15.121 . 2.432 27.291 15.121 2 . 16419 TH3 O2 . O2 . . O . . N 0 . . . . no no . . . . 3.269 . 26.567 . 15.657 . 3.269 26.567 15.657 3 . 16419 TH3 N3 . N3 . . N . . N 0 . . . . no no . . . . 2.392 . 28.615 . 15.284 . 2.392 28.615 15.284 4 . 16419 TH3 C4 . C4 . . C . . N 0 . . . . no no . . . . 3.366 . 29.324 . 16.131 . 3.366 29.324 16.131 5 . 16419 TH3 C5 . C5 . . C . . N 0 . . . . no no . . . . 3.297 . 30.824 . 15.850 . 3.297 30.824 15.850 6 . 16419 TH3 S6 . S6 . . S . . N 0 . . . . no no . . . . 4.883 . 31.689 . 16.139 . 4.883 31.689 16.139 7 . 16419 TH3 C7 . C7 . . C . . N 0 . . . . no no . . . . 4.859 . 31.910 . 17.805 . 4.859 31.910 17.805 8 . 16419 TH3 O7 . O7 . . O . . N 0 . . . . no no . . . . 3.888 . 31.460 . 18.406 . 3.888 31.460 18.406 9 . 16419 TH3 C8 . C8 . . C . . N 0 . . . . no no . . . . 5.929 . 32.609 . 18.371 . 5.929 32.609 18.371 10 . 16419 TH3 C9 . C9 . . C . . N 0 . . . . no no . . . . 6.070 . 32.904 . 19.716 . 6.070 32.904 19.716 11 . 16419 TH3 C10 . C10 . . C . . N 0 . . . . no no . . . . 7.219 . 33.580 . 20.135 . 7.219 33.580 20.135 12 . 16419 TH3 C11 . C11 . . C . . N 0 . . . . no no . . . . 8.339 . 32.542 . 20.314 . 8.339 32.542 20.314 13 . 16419 TH3 C12 . C12 . . C . . N 0 . . . . no no . . . . 9.741 . 33.156 . 20.342 . 9.741 33.156 20.342 14 . 16419 TH3 C13 . C13 . . C . . N 0 . . . . no no . . . . 10.828 . 32.079 . 20.211 . 10.828 32.079 20.211 15 . 16419 TH3 C14 . C14 . . C . . N 0 . . . . no no . . . . 11.647 . 31.957 . 21.502 . 11.647 31.957 21.502 16 . 16419 TH3 C15 . C15 . . C . . N 0 . . . . no no . . . . 12.695 . 30.836 . 21.412 . 12.695 30.836 21.412 17 . 16419 TH3 C16 . C16 . . C . . N 0 . . . . no no . . . . 14.005 . 31.208 . 22.129 . 14.005 31.208 22.129 18 . 16419 TH3 C17 . C17 . . C . . N 0 . . . . no no . . . . 13.744 . 31.928 . 23.452 . 13.744 31.928 23.452 19 . 16419 TH3 C18 . C18 . . C . . N 0 . . . . no no . . . . 14.997 . 32.649 . 23.969 . 14.997 32.649 23.969 20 . 16419 TH3 C19 . C19 . . C . . N 0 . . . . no no . . . . 15.829 . 33.275 . 22.838 . 15.829 33.275 22.838 21 . 16419 TH3 C20 . C20 . . C . . N 0 . . . . no no . . . . 16.852 . 34.281 . 23.377 . 16.852 34.281 23.377 22 . 16419 TH3 C21 . C21 . . C . . N 0 . . . . no no . . . . 17.692 . 34.859 . 22.238 . 17.692 34.859 22.238 23 . 16419 TH3 C22 . C22 . . C . . N 0 . . . . no no . . . . 18.934 . 35.586 . 22.763 . 18.934 35.586 22.763 24 . 16419 TH3 C7P . C7P . . C . . N 0 . . . . no no . . . . . . . . . . 2.776 -7.994 -0.066 25 . 16419 TH3 N8P . N8P . . N . . N 0 . . . . no no . . . . . . . . . . 2.243 -6.725 0.364 26 . 16419 TH3 C9P . C9P . . C . . N 0 . . . . no no . . . . . . . . . . 0.991 -6.586 0.943 27 . 16419 TH3 O9P . O9P . . O . . N 0 . . . . no no . . . . . . . . . . 0.207 -7.510 1.152 28 . 16419 TH3 CAP . CAP . . C . . N 0 . . . . no no . . . . . . . . . . 0.651 -5.136 1.282 29 . 16419 TH3 OAP . OAP . . O . . N 0 . . . . no no . . . . . . . . . . -0.142 -5.173 2.466 30 . 16419 TH3 CBP . CBP . . C . . N 0 . . . . no no . . . . . . . . . . -0.118 -4.379 0.159 31 . 16419 TH3 CDP . CDP . . C . . N 0 . . . . no no . . . . . . . . . . -0.392 -2.933 0.638 32 . 16419 TH3 CEP . CEP . . C . . N 0 . . . . no no . . . . . . . . . . -1.483 -5.041 -0.119 33 . 16419 TH3 CCP . CCP . . C . . N 0 . . . . no no . . . . . . . . . . 0.711 -4.323 -1.147 34 . 16419 TH3 O6A . O6A . . O . . N 0 . . . . no no . . . . . . . . . . 1.949 -3.650 -0.939 35 . 16419 TH3 P2A . P2A . . P . . N 0 . . . . no no . . . . . . . . . . 2.954 -3.492 -2.192 36 . 16419 TH3 O4A . O4A . . O . . N 0 . . . . no no . . . . . . . . . . 2.424 -2.739 -3.377 37 . 16419 TH3 O5A . O5A . . O . . N 0 . . . . no no . . . . . . . . . . 3.445 -5.001 -2.506 38 . 16419 TH3 O3A . O3A . . O . . N 0 . . . . no no . . . . . . . . . . 4.237 -2.822 -1.473 39 . 16419 TH3 P1A . P1A . . P . . N 0 . . . . no no . . . . . . . . . . 4.426 -1.378 -0.770 40 . 16419 TH3 O1A . O1A . . O . . N 0 . . . . no no . . . . . . . . . . 3.510 -1.123 0.392 41 . 16419 TH3 O2A . O2A . . O . . N 0 . . . . no no . . . . . . . . . . 4.258 -0.333 -1.994 42 . 16419 TH3 O5B . O5B . . O . . N 0 . . . . no no . . . . . . . . . . 6.005 -1.350 -0.419 43 . 16419 TH3 C5B . C5B . . C . . N 0 . . . . no no . . . . . . . . . . 6.962 -1.578 -1.439 44 . 16419 TH3 C4B . C4B . . C . . N 0 . . . . no no . . . . . . . . . . 8.199 -2.224 -0.824 45 . 16419 TH3 C3B . C3B . . C . . N 0 . . . . no no . . . . . . . . . . 9.319 -2.541 -1.807 46 . 16419 TH3 O3B . O3B . . O . . N 0 . . . . no no . . . . . . . . . . 9.429 -1.608 -2.863 47 . 16419 TH3 P3B . P3B . . P . . N 0 . . . . no no . . . . . . . . . . 10.499 -1.902 -4.038 48 . 16419 TH3 O7A . O7A . . O . . N 0 . . . . no no . . . . . . . . . . 10.280 -3.180 -4.793 49 . 16419 TH3 O9A . O9A . . O . . N 0 . . . . no no . . . . . . . . . . 11.930 -1.775 -3.296 50 . 16419 TH3 O8A . O8A . . O . . N 0 . . . . no no . . . . . . . . . . 10.424 -0.558 -4.934 51 . 16419 TH3 O4B . O4B . . O . . N 0 . . . . no no . . . . . . . . . . 7.811 -3.487 -0.247 52 . 16419 TH3 C1B . C1B . . C . . N 0 . . . . no no . . . . . . . . . . 8.280 -4.557 -1.094 53 . 16419 TH3 N9A . N9A . . N . . N 0 . . . . yes no . . . . . . . . . . 9.142 -5.443 -0.312 54 . 16419 TH3 C8A . C8A . . C . . N 0 . . . . yes no . . . . . . . . . . 9.982 -5.067 0.707 55 . 16419 TH3 N7A . N7A . . N . . N 0 . . . . yes no . . . . . . . . . . 10.633 -6.090 1.222 56 . 16419 TH3 C5A . C5A . . C . . N 0 . . . . yes no . . . . . . . . . . 10.199 -7.178 0.508 57 . 16419 TH3 C6A . C6A . . C . . N 0 . . . . yes no . . . . . . . . . . 10.514 -8.532 0.578 58 . 16419 TH3 N6A . N6A . . N . . N 0 . . . . no no . . . . . . . . . . 11.444 -9.005 1.520 59 . 16419 TH3 N1A . N1A . . N . . N 0 . . . . yes no . . . . . . . . . . 9.911 -9.393 -0.276 60 . 16419 TH3 C2A . C2A . . C . . N 0 . . . . yes no . . . . . . . . . . 9.024 -8.878 -1.162 61 . 16419 TH3 N3A . N3A . . N . . N 0 . . . . yes no . . . . . . . . . . 8.639 -7.594 -1.325 62 . 16419 TH3 C4A . C4A . . C . . N 0 . . . . yes no . . . . . . . . . . 9.273 -6.799 -0.450 63 . 16419 TH3 C2B . C2B . . C . . N 0 . . . . no no . . . . . . . . . . 8.923 -3.909 -2.318 64 . 16419 TH3 O2B . O2B . . O . . N 0 . . . . no no . . . . . . . . . . 10.025 -4.636 -2.827 65 . 16419 TH3 H1C1 . H1C1 . . H . . N 0 . . . . no no . . . . 0.463 . 26.686 . 14.849 . 0.463 26.685 14.849 66 . 16419 TH3 H1C2 . H1C2 . . H . . N 0 . . . . no no . . . . 1.538 . 27.338 . 13.323 . 1.538 27.338 13.323 67 . 16419 TH3 H3 . H3 . . H . . N 0 . . . . no no . . . . 1.680 . 29.141 . 14.818 . 1.680 29.141 14.818 68 . 16419 TH3 H4C1 . H4C1 . . H . . N 0 . . . . no no . . . . 3.132 . 29.140 . 17.190 . 3.132 29.139 17.190 69 . 16419 TH3 H4C2 . H4C2 . . H . . N 0 . . . . no no . . . . 4.379 . 28.957 . 15.907 . 4.379 28.958 15.907 70 . 16419 TH3 H5C1 . H5C1 . . H . . N 0 . . . . no no . . . . 3.017 . 30.964 . 14.796 . 3.017 30.964 14.795 71 . 16419 TH3 H5C2 . H5C2 . . H . . N 0 . . . . no no . . . . 2.559 . 31.254 . 16.543 . 2.559 31.253 16.543 72 . 16419 TH3 H8 . H8 . . H . . N 0 . . . . no no . . . . 6.709 . 32.946 . 17.705 . 6.709 32.946 17.705 73 . 16419 TH3 H9 . H9 . . H . . N 0 . . . . no no . . . . 5.308 . 32.618 . 20.426 . 5.308 32.618 20.426 74 . 16419 TH3 H101 . H101 . . H . . N 0 . . . . no no . . . . 7.513 . 34.325 . 19.381 . 7.513 34.325 19.381 75 . 16419 TH3 H102 . H102 . . H . . N 0 . . . . no no . . . . 7.029 . 34.105 . 21.083 . 7.030 34.105 21.083 76 . 16419 TH3 H111 . H111 . . H . . N 0 . . . . no no . . . . 8.174 . 32.021 . 21.269 . 8.174 32.021 21.268 77 . 16419 TH3 H112 . H112 . . H . . N 0 . . . . no no . . . . 8.297 . 31.864 . 19.448 . 8.297 31.865 19.448 78 . 16419 TH3 H12A . H12A . . H . . N 0 . . . . no no . . . . 9.837 . 33.861 . 19.503 . 9.837 33.861 19.503 79 . 16419 TH3 H12B . H12B . . H . . N 0 . . . . no no . . . . 9.876 . 33.669 . 21.305 . 9.876 33.669 21.306 80 . 16419 TH3 H13A . H13A . . H . . N 0 . . . . no no . . . . 10.348 . 31.112 . 20.001 . 10.348 31.112 20.001 81 . 16419 TH3 H13B . H13B . . H . . N 0 . . . . no no . . . . 11.506 . 32.365 . 19.393 . 11.506 32.365 19.393 82 . 16419 TH3 H14A . H14A . . H . . N 0 . . . . no no . . . . 12.166 . 32.910 . 21.682 . 12.166 32.910 21.681 83 . 16419 TH3 H14B . H14B . . H . . N 0 . . . . no no . . . . 10.957 . 31.715 . 22.324 . 10.957 31.715 22.324 84 . 16419 TH3 H151 . H151 . . H . . N 0 . . . . no no . . . . 12.282 . 29.931 . 21.883 . 12.282 29.931 21.882 85 . 16419 TH3 H152 . H152 . . H . . N 0 . . . . no no . . . . 12.925 . 30.670 . 20.349 . 12.925 30.670 20.349 86 . 16419 TH3 H161 . H161 . . H . . N 0 . . . . no no . . . . 14.569 . 30.286 . 22.335 . 14.568 30.286 22.335 87 . 16419 TH3 H162 . H162 . . H . . N 0 . . . . no no . . . . 14.573 . 31.887 . 21.475 . 14.573 31.887 21.476 88 . 16419 TH3 H171 . H171 . . H . . N 0 . . . . no no . . . . 12.949 . 32.672 . 23.297 . 12.949 32.672 23.297 89 . 16419 TH3 H172 . H172 . . H . . N 0 . . . . no no . . . . 13.450 . 31.176 . 24.199 . 13.450 31.176 24.199 90 . 16419 TH3 H181 . H181 . . H . . N 0 . . . . no no . . . . 14.680 . 33.451 . 24.652 . 14.680 33.451 24.652 91 . 16419 TH3 H182 . H182 . . H . . N 0 . . . . no no . . . . 15.628 . 31.903 . 24.475 . 15.628 31.903 24.475 92 . 16419 TH3 H191 . H191 . . H . . N 0 . . . . no no . . . . 16.366 . 32.474 . 22.309 . 16.366 32.474 22.309 93 . 16419 TH3 H192 . H192 . . H . . N 0 . . . . no no . . . . 15.145 . 33.809 . 22.162 . 15.145 33.809 22.162 94 . 16419 TH3 H201 . H201 . . H . . N 0 . . . . no no . . . . 16.319 . 35.100 . 23.882 . 16.319 35.100 23.882 95 . 16419 TH3 H202 . H202 . . H . . N 0 . . . . no no . . . . 17.519 . 33.765 . 24.083 . 17.519 33.765 24.083 96 . 16419 TH3 H211 . H211 . . H . . N 0 . . . . no no . . . . 18.015 . 34.036 . 21.584 . 18.015 34.036 21.584 97 . 16419 TH3 H212 . H212 . . H . . N 0 . . . . no no . . . . 17.074 . 35.585 . 21.689 . 17.074 35.585 21.689 98 . 16419 TH3 H71 . H71 . . H . . N 0 . . . . no no . . . . . . . . . . 3.865 -7.986 0.045 99 . 16419 TH3 H72 . H72 . . H . . N 0 . . . . no no . . . . . . . . . . 2.388 -8.788 0.582 100 . 16419 TH3 HN8 . HN8 . . H . . N 0 . . . . no no . . . . . . . . . . 2.811 -5.897 0.205 101 . 16419 TH3 H10 . H10 . . H . . N 0 . . . . no no . . . . . . . . . . 1.575 -4.597 1.530 102 . 16419 TH3 HO1 . HO1 . . H . . N 0 . . . . no no . . . . . . . . . . -0.511 -6.068 2.523 103 . 16419 TH3 H131 . H131 . . H . . N 0 . . . . no no . . . . . . . . . . -0.933 -2.933 1.592 104 . 16419 TH3 H132 . H132 . . H . . N 0 . . . . no no . . . . . . . . . . -1.001 -2.377 -0.083 105 . 16419 TH3 H133 . H133 . . H . . N 0 . . . . no no . . . . . . . . . . 0.539 -2.374 0.781 106 . 16419 TH3 H141 . H141 . . H . . N 0 . . . . no no . . . . . . . . . . -2.091 -4.436 -0.801 107 . 16419 TH3 H142 . H142 . . H . . N 0 . . . . no no . . . . . . . . . . -2.056 -5.165 0.807 108 . 16419 TH3 H143 . H143 . . H . . N 0 . . . . no no . . . . . . . . . . -1.366 -6.026 -0.582 109 . 16419 TH3 H121 . H121 . . H . . N 0 . . . . no no . . . . . . . . . . 0.172 -3.782 -1.931 110 . 16419 TH3 H122 . H122 . . H . . N 0 . . . . no no . . . . . . . . . . 0.936 -5.330 -1.515 111 . 16419 TH3 HOA5 . HOA5 . . H . . N 0 . . . . no no . . . . . . . . . . 4.041 -5.158 -3.269 112 . 16419 TH3 HOA2 . HOA2 . . H . . N 0 . . . . no no . . . . . . . . . . 3.355 -0.110 -2.307 113 . 16419 TH3 H51A . H51A . . H . . N 0 . . . . no no . . . . . . . . . . 6.522 -2.235 -2.195 114 . 16419 TH3 H52A . H52A . . H . . N 0 . . . . no no . . . . . . . . . . 7.219 -0.620 -1.901 115 . 16419 TH3 H4B . H4B . . H . . N 0 . . . . no no . . . . . . . . . . 8.561 -1.574 -0.021 116 . 16419 TH3 H3B . H3B . . H . . N 0 . . . . no no . . . . . . . . . . 10.286 -2.592 -1.294 117 . 16419 TH3 HOA9 . HOA9 . . H . . N 0 . . . . no no . . . . . . . . . . 12.746 -1.979 -3.801 118 . 16419 TH3 HOA8 . HOA8 . . H . . N 0 . . . . no no . . . . . . . . . . 10.923 -0.521 -5.777 119 . 16419 TH3 H1B . H1B . . H . . N 0 . . . . no no . . . . . . . . . . 7.426 -5.180 -1.377 120 . 16419 TH3 H8A . H8A . . H . . N 0 . . . . no no . . . . . . . . . . 10.074 -4.038 1.025 121 . 16419 TH3 H61A . H61A . . H . . N 0 . . . . no no . . . . . . . . . . 11.152 -9.160 2.466 122 . 16419 TH3 H62A . H62A . . H . . N 0 . . . . no no . . . . . . . . . . 12.408 -9.092 1.259 123 . 16419 TH3 H2A . H2A . . H . . N 0 . . . . no no . . . . . . . . . . 8.561 -9.596 -1.831 124 . 16419 TH3 H2B . H2B . . H . . N 0 . . . . no no . . . . . . . . . . 8.188 -3.811 -3.126 125 . 16419 TH3 HO2A . HO2A . . H . . N 0 . . . . no no . . . . . . . . . . 10.431 -5.088 -2.071 126 . 16419 TH3 H22A . H22A . . H . . N 0 . . . . no no . . . . 19.635 . 35.760 . 21.934 . 19.635 35.760 21.934 127 . 16419 TH3 H22B . H22B . . H . . N 0 . . . . no no . . . . 18.637 . 36.551 . 23.200 . 18.637 36.550 23.200 128 . 16419 TH3 H22C . H22C . . H . . N 0 . . . . no no . . . . 19.422 . 34.969 . 23.532 . 19.422 34.969 23.532 129 . 16419 TH3 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 . 16419 TH3 2 . DOUB C2 O2 no N 2 . 16419 TH3 3 . SING C2 N3 no N 3 . 16419 TH3 4 . SING N3 C4 no N 4 . 16419 TH3 5 . SING C4 C5 no N 5 . 16419 TH3 6 . SING C5 S6 no N 6 . 16419 TH3 7 . SING S6 C7 no N 7 . 16419 TH3 8 . DOUB C7 O7 no N 8 . 16419 TH3 9 . SING C7 C8 no N 9 . 16419 TH3 10 . DOUB C8 C9 no N 10 . 16419 TH3 11 . SING C9 C10 no N 11 . 16419 TH3 12 . SING C10 C11 no N 12 . 16419 TH3 13 . SING C11 C12 no N 13 . 16419 TH3 14 . SING C12 C13 no N 14 . 16419 TH3 15 . SING C13 C14 no N 15 . 16419 TH3 16 . SING C14 C15 no N 16 . 16419 TH3 17 . SING C15 C16 no N 17 . 16419 TH3 18 . SING C16 C17 no E 18 . 16419 TH3 19 . SING C17 C18 no N 19 . 16419 TH3 20 . SING C18 C19 no N 20 . 16419 TH3 21 . SING C19 C20 no N 21 . 16419 TH3 22 . SING C20 C21 no N 22 . 16419 TH3 23 . SING C21 C22 no N 23 . 16419 TH3 24 . SING C1 C7P no N 24 . 16419 TH3 25 . SING C7P N8P no N 25 . 16419 TH3 26 . SING N8P C9P no N 26 . 16419 TH3 27 . DOUB C9P O9P no N 27 . 16419 TH3 28 . SING C9P CAP no N 28 . 16419 TH3 29 . SING CAP OAP no N 29 . 16419 TH3 30 . SING CAP CBP no N 30 . 16419 TH3 31 . SING CBP CDP no N 31 . 16419 TH3 32 . SING CBP CEP no N 32 . 16419 TH3 33 . SING CBP CCP no N 33 . 16419 TH3 34 . SING CCP O6A no N 34 . 16419 TH3 35 . SING O6A P2A no N 35 . 16419 TH3 36 . DOUB P2A O4A no N 36 . 16419 TH3 37 . SING P2A O5A no N 37 . 16419 TH3 38 . SING P2A O3A no N 38 . 16419 TH3 39 . SING O3A P1A no N 39 . 16419 TH3 40 . DOUB P1A O1A no N 40 . 16419 TH3 41 . SING P1A O2A no N 41 . 16419 TH3 42 . SING P1A O5B no N 42 . 16419 TH3 43 . SING O5B C5B no N 43 . 16419 TH3 44 . SING C5B C4B no N 44 . 16419 TH3 45 . SING C4B C3B no N 45 . 16419 TH3 46 . SING C3B O3B no N 46 . 16419 TH3 47 . SING O3B P3B no N 47 . 16419 TH3 48 . DOUB P3B O7A no N 48 . 16419 TH3 49 . SING P3B O9A no N 49 . 16419 TH3 50 . SING P3B O8A no N 50 . 16419 TH3 51 . SING C4B O4B no N 51 . 16419 TH3 52 . SING O4B C1B no N 52 . 16419 TH3 53 . SING C1B N9A no N 53 . 16419 TH3 54 . SING C4A N9A yes N 54 . 16419 TH3 55 . SING N9A C8A yes N 55 . 16419 TH3 56 . DOUB C8A N7A yes N 56 . 16419 TH3 57 . SING N7A C5A yes N 57 . 16419 TH3 58 . SING C5A C6A yes N 58 . 16419 TH3 59 . SING C6A N6A no N 59 . 16419 TH3 60 . DOUB C6A N1A yes N 60 . 16419 TH3 61 . SING N1A C2A yes N 61 . 16419 TH3 62 . DOUB C2A N3A yes N 62 . 16419 TH3 63 . SING N3A C4A yes N 63 . 16419 TH3 64 . DOUB C5A C4A yes N 64 . 16419 TH3 65 . SING C3B C2B no N 65 . 16419 TH3 66 . SING C1B C2B no N 66 . 16419 TH3 67 . SING C2B O2B no N 67 . 16419 TH3 68 . SING C1 H1C1 no N 68 . 16419 TH3 69 . SING C1 H1C2 no N 69 . 16419 TH3 70 . SING N3 H3 no N 70 . 16419 TH3 71 . SING C4 H4C1 no N 71 . 16419 TH3 72 . SING C4 H4C2 no N 72 . 16419 TH3 73 . SING C5 H5C1 no N 73 . 16419 TH3 74 . SING C5 H5C2 no N 74 . 16419 TH3 75 . SING C8 H8 no N 75 . 16419 TH3 76 . SING C9 H9 no N 76 . 16419 TH3 77 . SING C10 H101 no N 77 . 16419 TH3 78 . SING C10 H102 no N 78 . 16419 TH3 79 . SING C11 H111 no N 79 . 16419 TH3 80 . SING C11 H112 no N 80 . 16419 TH3 81 . SING C12 H12A no N 81 . 16419 TH3 82 . SING C12 H12B no N 82 . 16419 TH3 83 . SING C13 H13A no N 83 . 16419 TH3 84 . SING C13 H13B no N 84 . 16419 TH3 85 . SING C14 H14A no N 85 . 16419 TH3 86 . SING C14 H14B no N 86 . 16419 TH3 87 . SING C15 H151 no N 87 . 16419 TH3 88 . SING C15 H152 no N 88 . 16419 TH3 89 . SING C16 H161 no N 89 . 16419 TH3 90 . SING C16 H162 no N 90 . 16419 TH3 91 . SING C17 H171 no N 91 . 16419 TH3 92 . SING C17 H172 no N 92 . 16419 TH3 93 . SING C18 H181 no N 93 . 16419 TH3 94 . SING C18 H182 no N 94 . 16419 TH3 95 . SING C19 H191 no N 95 . 16419 TH3 96 . SING C19 H192 no N 96 . 16419 TH3 97 . SING C20 H201 no N 97 . 16419 TH3 98 . SING C20 H202 no N 98 . 16419 TH3 99 . SING C21 H211 no N 99 . 16419 TH3 100 . SING C21 H212 no N 100 . 16419 TH3 101 . SING C7P H71 no N 101 . 16419 TH3 102 . SING C7P H72 no N 102 . 16419 TH3 103 . SING N8P HN8 no N 103 . 16419 TH3 104 . SING CAP H10 no N 104 . 16419 TH3 105 . SING OAP HO1 no N 105 . 16419 TH3 106 . SING CDP H131 no N 106 . 16419 TH3 107 . SING CDP H132 no N 107 . 16419 TH3 108 . SING CDP H133 no N 108 . 16419 TH3 109 . SING CEP H141 no N 109 . 16419 TH3 110 . SING CEP H142 no N 110 . 16419 TH3 111 . SING CEP H143 no N 111 . 16419 TH3 112 . SING CCP H121 no N 112 . 16419 TH3 113 . SING CCP H122 no N 113 . 16419 TH3 114 . SING O5A HOA5 no N 114 . 16419 TH3 115 . SING O2A HOA2 no N 115 . 16419 TH3 116 . SING C5B H51A no N 116 . 16419 TH3 117 . SING C5B H52A no N 117 . 16419 TH3 118 . SING C4B H4B no N 118 . 16419 TH3 119 . SING C3B H3B no N 119 . 16419 TH3 120 . SING O9A HOA9 no N 120 . 16419 TH3 121 . SING O8A HOA8 no N 121 . 16419 TH3 122 . SING C1B H1B no N 122 . 16419 TH3 123 . SING C8A H8A no N 123 . 16419 TH3 124 . SING N6A H61A no N 124 . 16419 TH3 125 . SING N6A H62A no N 125 . 16419 TH3 126 . SING C2A H2A no N 126 . 16419 TH3 127 . SING C2B H2B no N 127 . 16419 TH3 128 . SING O2B HO2A no N 128 . 16419 TH3 129 . SING C22 H22A no N 129 . 16419 TH3 130 . SING C22 H22B no N 130 . 16419 TH3 131 . SING C22 H22C no N 131 . 16419 TH3 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16419 _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 ACBP 'natural abundance' . . 1 $ACBP . . 2 . . mM . . . . 16419 1 2 'potassium phosphate' 'natural abundance' . . . . . . 0.04 . . mM . . . . 16419 1 3 palmitoyl-CoA 'natural abundance' . . 2 $TH3 . . 2 . . mM . . . . 16419 1 4 D2O 'natural abundance' . . . . . . 100 . . % . . . . 16419 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 16419 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.65 . pH 16419 1 pressure 1 . atm 16419 1 temperature 298 . K 16419 1 stop_ save_ ############################ # Computer software used # ############################ save_PRONTO _Software.Sf_category software _Software.Sf_framecode PRONTO _Software.Entry_ID 16419 _Software.ID 1 _Software.Name PRONTO _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Kjur, Andersen and Poulsen' . . 16419 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16419 1 processing 16419 1 stop_ save_ save_MNMR _Software.Sf_category software _Software.Sf_framecode MNMR _Software.Entry_ID 16419 _Software.ID 2 _Software.Name MNMR _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16419 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16419 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _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 16419 _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 AMX . 600 . . . 16419 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 16419 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16419 1 stop_ save_ save_Chemical_rate_list _Chemical_rate_list.Sf_category chemical_rates _Chemical_rate_list.Sf_framecode Chemical_rate_list _Chemical_rate_list.Entry_ID 16419 _Chemical_rate_list.ID 1 _Chemical_rate_list.Sample_condition_list_ID 1 _Chemical_rate_list.Sample_condition_list_label $sample_conditions_1 _Chemical_rate_list.Details . _Chemical_rate_list.Text_data_format . _Chemical_rate_list.Text_data . loop_ _Chemical_rate_experiment.Experiment_ID _Chemical_rate_experiment.Experiment_name _Chemical_rate_experiment.Sample_ID _Chemical_rate_experiment.Sample_label _Chemical_rate_experiment.Sample_state _Chemical_rate_experiment.Entry_ID _Chemical_rate_experiment.Chemical_rate_list_ID 1 '2D 1H-15N HSQC' 1 $sample_1 isotropic 16419 1 stop_ loop_ _Chemical_rate_software.Software_ID _Chemical_rate_software.Software_label _Chemical_rate_software.Method_ID _Chemical_rate_software.Method_label _Chemical_rate_software.Entry_ID _Chemical_rate_software.Chemical_rate_list_ID 1 $PRONTO . . 16419 1 stop_ loop_ _Chemical_rate.ID _Chemical_rate.Assembly_ID _Chemical_rate.Assembly_atom_ID _Chemical_rate.Entity_assembly_ID _Chemical_rate.Entity_ID _Chemical_rate.Comp_index_ID _Chemical_rate.Seq_ID _Chemical_rate.Comp_ID _Chemical_rate.Atom_ID _Chemical_rate.Atom_type _Chemical_rate.Atom_isotope_number _Chemical_rate.Val_type _Chemical_rate.Val _Chemical_rate.Val_min _Chemical_rate.Val_max _Chemical_rate.Val_err _Chemical_rate.Val_units _Chemical_rate.Resonance_ID _Chemical_rate.Auth_entity_assembly_ID _Chemical_rate.Auth_seq_ID _Chemical_rate.Auth_comp_ID _Chemical_rate.Auth_atom_ID _Chemical_rate.Entry_ID _Chemical_rate.Chemical_rate_list_ID 1 1 . 1 1 6 6 ASP . . . k3 1.07 . . . s-1 . . . . . 16419 1 2 1 . 1 1 7 7 LYS . . . k3 1.10 . . . s-1 . . . . . 16419 1 3 1 . 1 1 8 8 ALA . . . k3 2.43 . . . s-1 . . . . . 16419 1 4 1 . 1 1 9 9 ALA . . . k3 1.84 . . . s-1 . . . . . 16419 1 5 1 . 1 1 10 10 GLU . . . k3 0.57 . . . s-1 . . . . . 16419 1 6 1 . 1 1 11 11 GLU . . . k3 0.41 . . . s-1 . . . . . 16419 1 7 1 . 1 1 12 12 VAL . . . k3 0.26 . . . s-1 . . . . . 16419 1 8 1 . 1 1 13 13 LYS . . . k3 1.21 . . . s-1 . . . . . 16419 1 9 1 . 1 1 14 14 HIS . . . k3 15.3 . . . s-1 . . . . . 16419 1 10 1 . 1 1 15 15 LEU . . . k3 3.28 . . . s-1 . . . . . 16419 1 11 1 . 1 1 16 16 LYS . . . k3 1.03 . . . s-1 . . . . . 16419 1 12 1 . 1 1 17 17 THR . . . k3 2.06 . . . s-1 . . . . . 16419 1 13 1 . 1 1 20 20 ALA . . . k3 1.07 . . . s-1 . . . . . 16419 1 14 1 . 1 1 23 23 GLU . . . k3 0.41 . . . s-1 . . . . . 16419 1 15 1 . 1 1 24 24 MET . . . k3 1.27 . . . s-1 . . . . . 16419 1 16 1 . 1 1 25 25 LEU . . . k3 0.63 . . . s-1 . . . . . 16419 1 17 1 . 1 1 27 27 ILE . . . k3 0.39 . . . s-1 . . . . . 16419 1 18 1 . 1 1 28 28 TYR . . . k3 0.59 . . . s-1 . . . . . 16419 1 19 1 . 1 1 29 29 SER . . . k3 4.84 . . . s-1 . . . . . 16419 1 20 1 . 1 1 30 30 HIS . . . k3 23.2 . . . s-1 . . . . . 16419 1 21 1 . 1 1 31 31 TYR . . . k3 6.68 . . . s-1 . . . . . 16419 1 22 1 . 1 1 32 32 LYS . . . k3 1.88 . . . s-1 . . . . . 16419 1 23 1 . 1 1 33 33 GLN . . . k3 2.78 . . . s-1 . . . . . 16419 1 24 1 . 1 1 34 34 ALA . . . k3 2.91 . . . s-1 . . . . . 16419 1 25 1 . 1 1 35 35 THR . . . k3 2.15 . . . s-1 . . . . . 16419 1 26 1 . 1 1 37 37 GLY . . . k3 2.48 . . . s-1 . . . . . 16419 1 27 1 . 1 1 38 38 ASP . . . k3 1.36 . . . s-1 . . . . . 16419 1 28 1 . 1 1 39 39 ILE . . . k3 6.53 . . . s-1 . . . . . 16419 1 29 1 . 1 1 54 54 LYS . . . k3 1.67 . . . s-1 . . . . . 16419 1 30 1 . 1 1 55 55 TRP . . . k3 0.94 . . . s-1 . . . . . 16419 1 31 1 . 1 1 56 56 ASP . . . k3 0.72 . . . s-1 . . . . . 16419 1 32 1 . 1 1 57 57 ALA . . . k3 1.21 . . . s-1 . . . . . 16419 1 33 1 . 1 1 58 58 TRP . . . k3 0.72 . . . s-1 . . . . . 16419 1 34 1 . 1 1 59 59 ASN . . . k3 4.42 . . . s-1 . . . . . 16419 1 35 1 . 1 1 60 60 GLU . . . k3 1.20 . . . s-1 . . . . . 16419 1 36 1 . 1 1 61 61 LEU . . . k3 0.35 . . . s-1 . . . . . 16419 1 37 1 . 1 1 62 62 LYS . . . k3 1.03 . . . s-1 . . . . . 16419 1 38 1 . 1 1 63 63 GLY . . . k3 4.51 . . . s-1 . . . . . 16419 1 39 1 . 1 1 64 64 THR . . . k3 2.32 . . . s-1 . . . . . 16419 1 40 1 . 1 1 70 70 MET . . . k3 1.80 . . . s-1 . . . . . 16419 1 41 1 . 1 1 71 71 LYS . . . k3 2.15 . . . s-1 . . . . . 16419 1 42 1 . 1 1 72 72 ALA . . . k3 2.43 . . . s-1 . . . . . 16419 1 43 1 . 1 1 73 73 TYR . . . k3 0.99 . . . s-1 . . . . . 16419 1 44 1 . 1 1 74 74 ILE . . . k3 0.39 . . . s-1 . . . . . 16419 1 45 1 . 1 1 75 75 ASP . . . k3 0.55 . . . s-1 . . . . . 16419 1 46 1 . 1 1 76 76 LYS . . . k3 1.10 . . . s-1 . . . . . 16419 1 47 1 . 1 1 77 77 VAL . . . k3 0.48 . . . s-1 . . . . . 16419 1 48 1 . 1 1 78 78 GLU . . . k3 0.41 . . . s-1 . . . . . 16419 1 49 1 . 1 1 79 79 GLU . . . k3 0.41 . . . s-1 . . . . . 16419 1 50 1 . 1 1 80 80 LEU . . . k3 0.35 . . . s-1 . . . . . 16419 1 51 1 . 1 1 81 81 LYS . . . k3 1.03 . . . s-1 . . . . . 16419 1 52 1 . 1 1 82 82 LYS . . . k3 2.21 . . . s-1 . . . . . 16419 1 53 1 . 1 1 83 83 LYS . . . k3 2.21 . . . s-1 . . . . . 16419 1 54 1 . 1 1 84 84 TYR . . . k3 1.36 . . . s-1 . . . . . 16419 1 55 1 . 1 1 85 85 GLY . . . k3 3.85 . . . s-1 . . . . . 16419 1 56 1 . 1 1 86 86 ILE . . . k3 0.008 . . . s-1 . . . . . 16419 1 stop_ save_