data_25082 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25082 _Entry.Title ; Fyn SH2 domain in complex with the natural inhibitory phosphotyrosine peptide ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-07-09 _Entry.Accession_date 2014-07-09 _Entry.Last_release_date 2015-07-13 _Entry.Original_release_date 2015-07-13 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.81 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Radu Huculeci . . . 25082 2 Lieven Buts . . . 25082 3 Tom Lenaerts . AJ . 25082 4 Nico 'van Nuland' . . . 25082 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' . 25082 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Fyn kinase' . 25082 'SH2 domain' . 25082 'Src kinase' . 25082 'phosphorylated peptide' . 25082 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25082 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 57 25082 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 . . 2015-07-13 . original BMRB . 25082 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 17368 'Fyn SH2 free state' 25082 BMRB 17369 'Fyn SH2 in complex with the high affinity inhibitory peptide' 25082 BMRB 25081 'Fyn SH2 domain bound to the natural inhibitory peptide' 25082 PDB 2MRK 'BMRB Entry Tracking System' 25082 PDB 2mqi 'Fyn SH2 free state' 25082 PDB 2mrj 'Fyn SH2 domain bound to the natural inhibitory peptide' 25082 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25082 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Dynamically coupled residues within the SH2 domain of FYN are key to unlock its activity ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Radu Huculeci . . . 25082 1 2 Elisa Cilia . . . 25082 1 3 Lieven Buts . . . 25082 1 4 Klaartje Houben . . . 25082 1 5 Nico 'van Nuland' . . . 25082 1 6 Tom Lenaerts . . . 25082 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25082 _Assembly.ID 1 _Assembly.Name 'Fyn SH2 domain in complex with the natural inhibitory phosphotyrosine peptide' _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 'Fyn SH2 domain' 1 $entity_1 A . yes native no no . . . 25082 1 2 'natural inhibitory phosphotyrosine peptide' 2 $entity_2 B . yes native no no . . . 25082 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 25082 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; MGSSHHHHHHSSGLVPRGSH MEWYFGKLGRKDAERQLLSF GNPRGTFLIRESETTKGAYS LSIRDWDDMKGDHVKHYKIR KLDNGGYYITTRAQFETLQQ LVQHYSERAAGLCCRLVVPC HK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'The SH2 domain from human p59fyn is represented by residues149W-248K. The construct has a 22 N-term tag.' _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 122 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 11690.439 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 25081 . FynSH2_bound . . . . . 91.80 112 100.00 100.00 2.89e-77 . . . . 25082 1 2 no PDB 1AOT . "Nmr Structure Of The Fyn Sh2 Domain Complexed With A Phosphotyrosyl Peptide, Minimized Average Structure" . . . . . 82.79 106 97.03 97.03 3.92e-66 . . . . 25082 1 3 no PDB 1AOU . "Nmr Structure Of The Fyn Sh2 Domain Complexed With A Phosphotyrosyl Peptide, 22 Structures" . . . . . 82.79 106 97.03 97.03 3.92e-66 . . . . 25082 1 4 no PDB 1G83 . "Crystal Structure Of Fyn Sh3-Sh2" . . . . . 81.15 165 96.97 96.97 7.17e-64 . . . . 25082 1 5 no PDB 2MQI . "Human Fyn Sh2 Free State" . . . . . 81.97 100 100.00 100.00 5.96e-68 . . . . 25082 1 6 no PDB 2MRJ . "Structure Of Fyn Protein Sh2 Bound" . . . . . 81.97 100 100.00 100.00 5.96e-68 . . . . 25082 1 7 no PDB 2MRK . "Fyn Sh2 Domain In Complex With The Natural Inhibitory Phosphotyrosine Peptide" . . . . . 81.97 100 100.00 100.00 5.96e-68 . . . . 25082 1 8 no PDB 4U17 . "Swapped Dimer Of The Human Fyn-sh2 Domain" . . . . . 86.07 105 100.00 100.00 6.48e-72 . . . . 25082 1 9 no PDB 4U1P . "Human Fyn-sh2 Domain In Complex With A Synthetic High-affinity Phospho-peptide" . . . . . 100.00 122 100.00 100.00 4.71e-85 . . . . 25082 1 10 no DBJ BAE33766 . "unnamed protein product [Mus musculus]" . . . . . 82.79 537 100.00 100.00 7.88e-65 . . . . 25082 1 11 no DBJ BAG70107 . "protein-tyrosine kinase fyn isoform a [Homo sapiens]" . . . . . 82.79 537 100.00 100.00 7.40e-65 . . . . 25082 1 12 no DBJ BAG70240 . "protein-tyrosine kinase fyn isoform a [Homo sapiens]" . . . . . 82.79 537 100.00 100.00 7.40e-65 . . . . 25082 1 13 no DBJ BAI46902 . "FYN oncogene related to SRC, FGR, YES [synthetic construct]" . . . . . 82.79 537 100.00 100.00 7.40e-65 . . . . 25082 1 14 no EMBL CAA36435 . "fyn [Xenopus laevis]" . . . . . 82.79 537 99.01 100.00 2.44e-64 . . . . 25082 1 15 no GB AAA36615 . "src-like tyrosine kinase (put.); putative [Homo sapiens]" . . . . . 82.79 537 99.01 100.00 2.68e-64 . . . . 25082 1 16 no GB AAA49719 . "c-fyn protein [Xenopus laevis]" . . . . . 82.79 537 99.01 100.00 2.44e-64 . . . . 25082 1 17 no GB AAA82942 . "proto-oncogene FYN [Rattus norvegicus]" . . . . . 82.79 537 100.00 100.00 8.05e-65 . . . . 25082 1 18 no GB AAC08285 . "c-syn protooncogene [Homo sapiens]" . . . . . 82.79 537 100.00 100.00 7.40e-65 . . . . 25082 1 19 no GB AAH32496 . "FYN oncogene related to SRC, FGR, YES [Homo sapiens]" . . . . . 69.67 482 100.00 100.00 1.89e-51 . . . . 25082 1 20 no REF NP_001071440 . "tyrosine-protein kinase Fyn [Bos taurus]" . . . . . 82.79 537 100.00 100.00 9.14e-65 . . . . 25082 1 21 no REF NP_001073675 . "tyrosine-protein kinase Fyn [Sus scrofa]" . . . . . 82.79 537 100.00 100.00 8.05e-65 . . . . 25082 1 22 no REF NP_001079077 . "tyrosine-protein kinase Fyn [Xenopus laevis]" . . . . . 82.79 537 99.01 100.00 2.44e-64 . . . . 25082 1 23 no REF NP_001080120 . "proto-oncogene tyrosine-protein kinase fyn [Xenopus laevis]" . . . . . 82.79 537 98.02 99.01 1.13e-63 . . . . 25082 1 24 no REF NP_001116365 . "tyrosine-protein kinase Fyn isoform a [Mus musculus]" . . . . . 82.79 537 100.00 100.00 7.88e-65 . . . . 25082 1 25 no SP A0JNB0 . "RecName: Full=Tyrosine-protein kinase Fyn; AltName: Full=Proto-oncogene c-Fyn; AltName: Full=p59-Fyn" . . . . . 82.79 537 100.00 100.00 9.14e-65 . . . . 25082 1 26 no SP A1Y2K1 . "RecName: Full=Tyrosine-protein kinase Fyn; AltName: Full=Proto-oncogene c-Fyn; AltName: Full=p59-Fyn" . . . . . 82.79 537 100.00 100.00 8.05e-65 . . . . 25082 1 27 no SP P06241 . "RecName: Full=Tyrosine-protein kinase Fyn; AltName: Full=Proto-oncogene Syn; AltName: Full=Proto-oncogene c-Fyn; AltName: Full=" . . . . . 82.79 537 100.00 100.00 7.40e-65 . . . . 25082 1 28 no SP P13406 . "RecName: Full=Tyrosine-protein kinase Fyn; AltName: Full=Proto-oncogene c-Fyn; AltName: Full=p59-Fyn" . . . . . 82.79 537 99.01 100.00 2.44e-64 . . . . 25082 1 29 no SP P39688 . "RecName: Full=Tyrosine-protein kinase Fyn; AltName: Full=Proto-oncogene c-Fyn; AltName: Full=p59-Fyn" . . . . . 82.79 537 100.00 100.00 7.88e-65 . . . . 25082 1 30 no TPG DAA26259 . "TPA: proto-oncogene tyrosine-protein kinase Fyn [Bos taurus]" . . . . . 82.79 537 100.00 100.00 9.14e-65 . . . . 25082 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 . MET . 25082 1 2 . GLY . 25082 1 3 . SER . 25082 1 4 . SER . 25082 1 5 . HIS . 25082 1 6 . HIS . 25082 1 7 . HIS . 25082 1 8 . HIS . 25082 1 9 . HIS . 25082 1 10 . HIS . 25082 1 11 . SER . 25082 1 12 . SER . 25082 1 13 . GLY . 25082 1 14 . LEU . 25082 1 15 . VAL . 25082 1 16 . PRO . 25082 1 17 . ARG . 25082 1 18 . GLY . 25082 1 19 . SER . 25082 1 20 . HIS . 25082 1 21 . MET . 25082 1 22 . GLU . 25082 1 23 . TRP . 25082 1 24 . TYR . 25082 1 25 . PHE . 25082 1 26 . GLY . 25082 1 27 . LYS . 25082 1 28 . LEU . 25082 1 29 . GLY . 25082 1 30 . ARG . 25082 1 31 . LYS . 25082 1 32 . ASP . 25082 1 33 . ALA . 25082 1 34 . GLU . 25082 1 35 . ARG . 25082 1 36 . GLN . 25082 1 37 . LEU . 25082 1 38 . LEU . 25082 1 39 . SER . 25082 1 40 . PHE . 25082 1 41 . GLY . 25082 1 42 . ASN . 25082 1 43 . PRO . 25082 1 44 . ARG . 25082 1 45 . GLY . 25082 1 46 . THR . 25082 1 47 . PHE . 25082 1 48 . LEU . 25082 1 49 . ILE . 25082 1 50 . ARG . 25082 1 51 . GLU . 25082 1 52 . SER . 25082 1 53 . GLU . 25082 1 54 . THR . 25082 1 55 . THR . 25082 1 56 . LYS . 25082 1 57 . GLY . 25082 1 58 . ALA . 25082 1 59 . TYR . 25082 1 60 . SER . 25082 1 61 . LEU . 25082 1 62 . SER . 25082 1 63 . ILE . 25082 1 64 . ARG . 25082 1 65 . ASP . 25082 1 66 . TRP . 25082 1 67 . ASP . 25082 1 68 . ASP . 25082 1 69 . MET . 25082 1 70 . LYS . 25082 1 71 . GLY . 25082 1 72 . ASP . 25082 1 73 . HIS . 25082 1 74 . VAL . 25082 1 75 . LYS . 25082 1 76 . HIS . 25082 1 77 . TYR . 25082 1 78 . LYS . 25082 1 79 . ILE . 25082 1 80 . ARG . 25082 1 81 . LYS . 25082 1 82 . LEU . 25082 1 83 . ASP . 25082 1 84 . ASN . 25082 1 85 . GLY . 25082 1 86 . GLY . 25082 1 87 . TYR . 25082 1 88 . TYR . 25082 1 89 . ILE . 25082 1 90 . THR . 25082 1 91 . THR . 25082 1 92 . ARG . 25082 1 93 . ALA . 25082 1 94 . GLN . 25082 1 95 . PHE . 25082 1 96 . GLU . 25082 1 97 . THR . 25082 1 98 . LEU . 25082 1 99 . GLN . 25082 1 100 . GLN . 25082 1 101 . LEU . 25082 1 102 . VAL . 25082 1 103 . GLN . 25082 1 104 . HIS . 25082 1 105 . TYR . 25082 1 106 . SER . 25082 1 107 . GLU . 25082 1 108 . ARG . 25082 1 109 . ALA . 25082 1 110 . ALA . 25082 1 111 . GLY . 25082 1 112 . LEU . 25082 1 113 . CYS . 25082 1 114 . CYS . 25082 1 115 . ARG . 25082 1 116 . LEU . 25082 1 117 . VAL . 25082 1 118 . VAL . 25082 1 119 . PRO . 25082 1 120 . CYS . 25082 1 121 . HIS . 25082 1 122 . LYS . 25082 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 25082 1 . GLY 2 2 25082 1 . SER 3 3 25082 1 . SER 4 4 25082 1 . HIS 5 5 25082 1 . HIS 6 6 25082 1 . HIS 7 7 25082 1 . HIS 8 8 25082 1 . HIS 9 9 25082 1 . HIS 10 10 25082 1 . SER 11 11 25082 1 . SER 12 12 25082 1 . GLY 13 13 25082 1 . LEU 14 14 25082 1 . VAL 15 15 25082 1 . PRO 16 16 25082 1 . ARG 17 17 25082 1 . GLY 18 18 25082 1 . SER 19 19 25082 1 . HIS 20 20 25082 1 . MET 21 21 25082 1 . GLU 22 22 25082 1 . TRP 23 23 25082 1 . TYR 24 24 25082 1 . PHE 25 25 25082 1 . GLY 26 26 25082 1 . LYS 27 27 25082 1 . LEU 28 28 25082 1 . GLY 29 29 25082 1 . ARG 30 30 25082 1 . LYS 31 31 25082 1 . ASP 32 32 25082 1 . ALA 33 33 25082 1 . GLU 34 34 25082 1 . ARG 35 35 25082 1 . GLN 36 36 25082 1 . LEU 37 37 25082 1 . LEU 38 38 25082 1 . SER 39 39 25082 1 . PHE 40 40 25082 1 . GLY 41 41 25082 1 . ASN 42 42 25082 1 . PRO 43 43 25082 1 . ARG 44 44 25082 1 . GLY 45 45 25082 1 . THR 46 46 25082 1 . PHE 47 47 25082 1 . LEU 48 48 25082 1 . ILE 49 49 25082 1 . ARG 50 50 25082 1 . GLU 51 51 25082 1 . SER 52 52 25082 1 . GLU 53 53 25082 1 . THR 54 54 25082 1 . THR 55 55 25082 1 . LYS 56 56 25082 1 . GLY 57 57 25082 1 . ALA 58 58 25082 1 . TYR 59 59 25082 1 . SER 60 60 25082 1 . LEU 61 61 25082 1 . SER 62 62 25082 1 . ILE 63 63 25082 1 . ARG 64 64 25082 1 . ASP 65 65 25082 1 . TRP 66 66 25082 1 . ASP 67 67 25082 1 . ASP 68 68 25082 1 . MET 69 69 25082 1 . LYS 70 70 25082 1 . GLY 71 71 25082 1 . ASP 72 72 25082 1 . HIS 73 73 25082 1 . VAL 74 74 25082 1 . LYS 75 75 25082 1 . HIS 76 76 25082 1 . TYR 77 77 25082 1 . LYS 78 78 25082 1 . ILE 79 79 25082 1 . ARG 80 80 25082 1 . LYS 81 81 25082 1 . LEU 82 82 25082 1 . ASP 83 83 25082 1 . ASN 84 84 25082 1 . GLY 85 85 25082 1 . GLY 86 86 25082 1 . TYR 87 87 25082 1 . TYR 88 88 25082 1 . ILE 89 89 25082 1 . THR 90 90 25082 1 . THR 91 91 25082 1 . ARG 92 92 25082 1 . ALA 93 93 25082 1 . GLN 94 94 25082 1 . PHE 95 95 25082 1 . GLU 96 96 25082 1 . THR 97 97 25082 1 . LEU 98 98 25082 1 . GLN 99 99 25082 1 . GLN 100 100 25082 1 . LEU 101 101 25082 1 . VAL 102 102 25082 1 . GLN 103 103 25082 1 . HIS 104 104 25082 1 . TYR 105 105 25082 1 . SER 106 106 25082 1 . GLU 107 107 25082 1 . ARG 108 108 25082 1 . ALA 109 109 25082 1 . ALA 110 110 25082 1 . GLY 111 111 25082 1 . LEU 112 112 25082 1 . CYS 113 113 25082 1 . CYS 114 114 25082 1 . ARG 115 115 25082 1 . LEU 116 116 25082 1 . VAL 117 117 25082 1 . VAL 118 118 25082 1 . PRO 119 119 25082 1 . CYS 120 120 25082 1 . HIS 121 121 25082 1 . LYS 122 122 25082 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 25082 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; EPQYQPGENL ; _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 yes _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 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1254.209 _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 . GLU . 25082 2 2 . PRO . 25082 2 3 . GLN . 25082 2 4 . PTR . 25082 2 5 . GLN . 25082 2 6 . PRO . 25082 2 7 . GLY . 25082 2 8 . GLU . 25082 2 9 . ASN . 25082 2 10 . LEU . 25082 2 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 . GLU 1 1 25082 2 . PRO 2 2 25082 2 . GLN 3 3 25082 2 . PTR 4 4 25082 2 . GLN 5 5 25082 2 . PRO 6 6 25082 2 . GLY 7 7 25082 2 . GLU 8 8 25082 2 . ASN 9 9 25082 2 . LEU 10 10 25082 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 25082 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 25082 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 25082 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 25082 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET15b . . 'The SH2 domain from human p59fyn is represented by residues149-248.' 25082 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . . . . NA . . 'The natural inhibitory peptide is a 10 residues phosphotyrosine segment from the C-terminal region of the Fyn kinase.' 25082 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PTR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PTR _Chem_comp.Entry_ID 25082 _Chem_comp.ID PTR _Chem_comp.Provenance PDB _Chem_comp.Name O-PHOSPHOTYROSINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code PTR _Chem_comp.PDB_code PTR _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code Y _Chem_comp.Three_letter_code PTR _Chem_comp.Number_atoms_all 29 _Chem_comp.Number_atoms_nh 17 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID TYR _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 PHOSPHONOTYROSINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C9 H12 N O6 P' _Chem_comp.Formula_weight 261.168 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID DCWXELXMIBXGTH-QMMMGPOBSA-N InChIKey InChI 1.03 25082 PTR InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1 InChI InChI 1.03 25082 PTR N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O SMILES_CANONICAL CACTVS 3.341 25082 PTR N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O SMILES CACTVS 3.341 25082 PTR O=P(Oc1ccc(cc1)CC(C(=O)O)N)(O)O SMILES ACDLabs 10.04 25082 PTR c1cc(ccc1CC(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 25082 PTR c1cc(ccc1C[C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25082 PTR 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 '(2S)-2-amino-3-(4-phosphonooxyphenyl)propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25082 PTR O-phosphono-L-tyrosine 'SYSTEMATIC NAME' ACDLabs 10.04 25082 PTR 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 N N N N . N . . N 0 . . . 1 no no . . . . 46.366 . 11.139 . -0.665 . 1.298 0.975 3.302 1 . 25082 PTR CA CA CA CA . C . . S 0 . . . 1 no no . . . . 44.969 . 11.616 . -0.749 . -0.036 0.399 3.512 2 . 25082 PTR C C C C . C . . N 0 . . . 1 no no . . . . 44.978 . 13.010 . -1.358 . -0.148 -0.106 4.928 3 . 25082 PTR O O O O . O . . N 0 . . . 1 no no . . . . 43.891 . 13.514 . -1.708 . 0.833 -0.507 5.505 4 . 25082 PTR OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 46.088 . 13.575 . -1.497 . -1.339 -0.110 5.546 5 . 25082 PTR CB CB CB CB . C . . N 0 . . . 1 no no . . . . 44.332 . 11.618 . 0.644 . -0.250 -0.760 2.538 6 . 25082 PTR CG CG CG CG . C . . N 0 . . . 1 yes no . . . . 44.885 . 12.640 . 1.620 . -0.138 -0.254 1.123 7 . 25082 PTR CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 yes no . . . . 45.913 . 12.302 . 2.506 . 1.089 -0.250 0.487 8 . 25082 PTR CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 yes no . . . . 44.319 . 13.921 . 1.716 . -1.264 0.198 0.461 9 . 25082 PTR CE1 CE1 CE1 CE1 . C . . N 0 . . . 1 yes no . . . . 46.364 . 13.214 . 3.480 . 1.194 0.212 -0.810 10 . 25082 PTR CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 yes no . . . . 44.753 . 14.849 . 2.683 . -1.163 0.668 -0.834 11 . 25082 PTR CZ CZ CZ CZ . C . . N 0 . . . 1 yes no . . . . 45.772 . 14.487 . 3.562 . 0.067 0.673 -1.474 12 . 25082 PTR OH OH OH OH . O . . N 0 . . . 1 no no . . . . 46.216 . 15.385 . 4.594 . 0.168 1.129 -2.750 13 . 25082 PTR P P P P . P . . N 0 . . . 1 no no . . . . 45.382 . 15.884 . 5.757 . -0.065 -0.136 -3.717 14 . 25082 PTR O1P O1P O1P O1P . O . . N 0 . . . 1 no no . . . . 44.096 . 16.422 . 5.355 . -1.409 -0.705 -3.467 15 . 25082 PTR O2P O2P O2P O2P . O . . N 0 . . . 1 no no . . . . 46.274 . 16.938 . 6.218 . 0.040 0.334 -5.253 16 . 25082 PTR O3P O3P O3P O3P . O . . N 0 . . . 1 no no . . . . 45.279 . 14.830 . 6.778 . 1.053 -1.253 -3.419 17 . 25082 PTR H H H 1HN . H . . N 0 . . . 1 no no . . . . 46.360 . 10.204 . -0.256 . 1.963 0.235 3.473 18 . 25082 PTR HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no yes . . . . 46.972 . 11.785 . -0.159 . 1.365 1.204 2.322 19 . 25082 PTR HA HA HA HA . H . . N 0 . . . 1 no no . . . . 44.360 . 10.939 . -1.392 . -0.793 1.164 3.339 20 . 25082 PTR HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 46.093 . 14.445 . -1.877 . -1.411 -0.435 6.454 21 . 25082 PTR HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 43.226 . 11.735 . 0.556 . 0.506 -1.525 2.711 22 . 25082 PTR HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 44.388 . 10.597 . 1.089 . -1.241 -1.187 2.694 23 . 25082 PTR HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 no no . . . . 46.374 . 11.302 . 2.435 . 1.966 -0.609 1.004 24 . 25082 PTR HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 no no . . . . 43.515 . 14.204 . 1.015 . -2.222 0.194 0.959 25 . 25082 PTR HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 no no . . . . 47.174 . 12.933 . 4.173 . 2.154 0.216 -1.306 26 . 25082 PTR HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 no no . . . . 44.298 . 15.851 . 2.751 . -2.041 1.026 -1.349 27 . 25082 PTR HO2P HO2P HO2P PHO2 . H . . N 0 . . . 0 no no . . . . 45.751 . 17.250 . 6.947 . -0.105 -0.451 -5.797 28 . 25082 PTR HO3P HO3P HO3P PHO3 . H . . N 0 . . . 0 no no . . . . 44.756 . 15.142 . 7.507 . 1.911 -0.843 -3.593 29 . 25082 PTR 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 N CA no N 1 . 25082 PTR 2 . SING N H no N 2 . 25082 PTR 3 . SING N HN2 no N 3 . 25082 PTR 4 . SING CA C no N 4 . 25082 PTR 5 . SING CA CB no N 5 . 25082 PTR 6 . SING CA HA no N 6 . 25082 PTR 7 . DOUB C O no N 7 . 25082 PTR 8 . SING C OXT no N 8 . 25082 PTR 9 . SING OXT HXT no N 9 . 25082 PTR 10 . SING CB CG no N 10 . 25082 PTR 11 . SING CB HB2 no N 11 . 25082 PTR 12 . SING CB HB3 no N 12 . 25082 PTR 13 . DOUB CG CD1 yes N 13 . 25082 PTR 14 . SING CG CD2 yes N 14 . 25082 PTR 15 . SING CD1 CE1 yes N 15 . 25082 PTR 16 . SING CD1 HD1 no N 16 . 25082 PTR 17 . DOUB CD2 CE2 yes N 17 . 25082 PTR 18 . SING CD2 HD2 no N 18 . 25082 PTR 19 . DOUB CE1 CZ yes N 19 . 25082 PTR 20 . SING CE1 HE1 no N 20 . 25082 PTR 21 . SING CE2 CZ yes N 21 . 25082 PTR 22 . SING CE2 HE2 no N 22 . 25082 PTR 23 . SING CZ OH no N 23 . 25082 PTR 24 . SING OH P no N 24 . 25082 PTR 25 . DOUB P O1P no N 25 . 25082 PTR 26 . SING P O2P no N 26 . 25082 PTR 27 . SING P O3P no N 27 . 25082 PTR 28 . SING O2P HO2P no N 28 . 25082 PTR 29 . SING O3P HO3P no N 29 . 25082 PTR stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25082 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 entity_1 '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.93 . . mM . . . . 25082 1 2 entity_2 'natural abundance' . . 2 $entity_2 . . 1.2 . . mM . . . . 25082 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 25082 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . M 25082 1 pH 6.50 . pH 25082 1 pressure 1 . atm 25082 1 temperature 298 . K 25082 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25082 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 25082 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25082 1 stop_ save_ save_CCPNMR _Software.Sf_category software _Software.Sf_framecode CCPNMR _Software.Entry_ID 25082 _Software.ID 2 _Software.Name CCPNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 25082 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25082 2 'peak picking' 25082 2 stop_ save_ save_HADDOCK _Software.Sf_category software _Software.Sf_framecode HADDOCK _Software.Entry_ID 25082 _Software.ID 3 _Software.Name HADDOCK _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Alexandre Bonvin' . . 25082 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25082 3 'structure solution' 25082 3 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 25082 _Software.ID 4 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 25082 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25082 4 'structure solution' 25082 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 600 _NMR_spectrometer.Entry_ID 25082 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Varian NMR Systems' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_800 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 800 _NMR_spectrometer.Entry_ID 25082 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Varian NMR Systems' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25082 _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 1 600 Varian 'Varian NMR Systems' . 600 . . . 25082 1 2 800 Varian 'Varian NMR Systems' . 800 . . . 25082 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 25082 _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-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25082 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25082 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25082 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.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 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 25082 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25082 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 25082 1 2 '2D 1H-1H TOCSY' . . . 25082 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 . 2 2 1 1 GLU H H 1 8.286 0.001 . 1 . . . B 1 GLU H1 . 25082 1 2 . 2 2 1 1 GLU HA H 1 4.500 0.001 . 1 . . . B 1 GLU HA . 25082 1 3 . 2 2 1 1 GLU HB2 H 1 1.984 0.009 . 2 . . . B 1 GLU HB2 . 25082 1 4 . 2 2 1 1 GLU HB3 H 1 1.820 0.001 . 2 . . . B 1 GLU HB3 . 25082 1 5 . 2 2 1 1 GLU HG2 H 1 2.275 0.011 . 2 . . . B 1 GLU HG2 . 25082 1 6 . 2 2 1 1 GLU HG3 H 1 2.256 0.008 . 2 . . . B 1 GLU HG3 . 25082 1 7 . 2 2 2 2 PRO HA H 1 4.357 0.001 . 1 . . . B 2 PRO HA . 25082 1 8 . 2 2 2 2 PRO HB2 H 1 1.831 0.004 . 2 . . . B 2 PRO HB2 . 25082 1 9 . 2 2 2 2 PRO HB3 H 1 2.151 0.003 . 2 . . . B 2 PRO HB3 . 25082 1 10 . 2 2 2 2 PRO HG2 H 1 1.984 0.004 . 1 . . . B 2 PRO HG2 . 25082 1 11 . 2 2 2 2 PRO HG3 H 1 1.984 0.004 . 1 . . . B 2 PRO HG3 . 25082 1 12 . 2 2 2 2 PRO HD2 H 1 3.670 0.002 . 2 . . . B 2 PRO HD2 . 25082 1 13 . 2 2 2 2 PRO HD3 H 1 3.783 0.003 . 2 . . . B 2 PRO HD3 . 25082 1 14 . 2 2 3 3 GLN H H 1 8.519 0.004 . 1 . . . B 3 GLN H . 25082 1 15 . 2 2 3 3 GLN HA H 1 4.206 0.004 . 1 . . . B 3 GLN HA . 25082 1 16 . 2 2 3 3 GLN HB2 H 1 1.932 0.008 . 1 . . . B 3 GLN HB2 . 25082 1 17 . 2 2 3 3 GLN HB3 H 1 1.932 0.008 . 1 . . . B 3 GLN HB3 . 25082 1 18 . 2 2 3 3 GLN HG2 H 1 2.297 0.001 . 2 . . . B 3 GLN HG2 . 25082 1 19 . 2 2 3 3 GLN HG3 H 1 2.228 0.004 . 2 . . . B 3 GLN HG3 . 25082 1 20 . 2 2 3 3 GLN HE21 H 1 7.511 0.000 . 1 . . . B 3 GLN HE21 . 25082 1 21 . 2 2 3 3 GLN HE22 H 1 6.820 0.001 . 1 . . . B 3 GLN HE22 . 25082 1 22 . 2 2 4 4 PTR H H 1 7.003 0.002 . 1 . . . B 4 PTR H . 25082 1 23 . 2 2 4 4 PTR HB2 H 1 2.968 0.000 . 1 . . . B 4 PTR HB2 . 25082 1 24 . 2 2 4 4 PTR HB3 H 1 2.968 0.000 . 1 . . . B 4 PTR HB3 . 25082 1 25 . 2 2 5 5 GLN HE21 H 1 7.073 0.002 . 1 . . . B 5 GLN HE21 . 25082 1 26 . 2 2 5 5 GLN HE22 H 1 7.596 0.001 . 1 . . . B 5 GLN HE22 . 25082 1 27 . 2 2 6 6 PRO HA H 1 4.491 0.000 . 1 . . . B 6 PRO HA . 25082 1 28 . 2 2 6 6 PRO HB2 H 1 2.063 0.000 . 2 . . . B 6 PRO HB2 . 25082 1 29 . 2 2 6 6 PRO HB3 H 1 2.371 0.000 . 2 . . . B 6 PRO HB3 . 25082 1 30 . 2 2 6 6 PRO HD2 H 1 3.629 0.000 . 1 . . . B 6 PRO HD2 . 25082 1 31 . 2 2 6 6 PRO HD3 H 1 3.629 0.000 . 1 . . . B 6 PRO HD3 . 25082 1 32 . 2 2 7 7 GLY H H 1 8.716 0.001 . 1 . . . B 7 GLY H . 25082 1 33 . 2 2 7 7 GLY HA2 H 1 3.893 0.002 . 1 . . . B 7 GLY HA2 . 25082 1 34 . 2 2 7 7 GLY HA3 H 1 3.893 0.002 . 1 . . . B 7 GLY HA3 . 25082 1 35 . 2 2 8 8 GLU H H 1 8.178 0.002 . 1 . . . B 8 GLU H . 25082 1 36 . 2 2 8 8 GLU HA H 1 4.266 0.000 . 1 . . . B 8 GLU HA . 25082 1 37 . 2 2 8 8 GLU HB2 H 1 2.065 0.001 . 2 . . . B 8 GLU HB2 . 25082 1 38 . 2 2 8 8 GLU HB3 H 1 1.983 0.003 . 2 . . . B 8 GLU HB3 . 25082 1 39 . 2 2 8 8 GLU HG2 H 1 2.306 0.007 . 1 . . . B 8 GLU HG2 . 25082 1 40 . 2 2 8 8 GLU HG3 H 1 2.306 0.007 . 1 . . . B 8 GLU HG3 . 25082 1 41 . 2 2 9 9 ASN H H 1 8.512 0.015 . 1 . . . B 9 ASN H . 25082 1 42 . 2 2 9 9 ASN HA H 1 4.196 0.005 . 1 . . . B 9 ASN HA . 25082 1 43 . 2 2 9 9 ASN HB2 H 1 2.725 0.003 . 2 . . . B 9 ASN HB2 . 25082 1 44 . 2 2 9 9 ASN HB3 H 1 2.893 0.003 . 2 . . . B 9 ASN HB3 . 25082 1 45 . 2 2 9 9 ASN HD21 H 1 7.618 0.000 . 1 . . . B 9 ASN HD21 . 25082 1 46 . 2 2 9 9 ASN HD22 H 1 6.915 0.001 . 1 . . . B 9 ASN HD22 . 25082 1 47 . 2 2 10 10 LEU H H 1 8.285 0.009 . 1 . . . B 10 LEU H . 25082 1 48 . 2 2 10 10 LEU HA H 1 4.265 0.001 . 1 . . . B 10 LEU HA . 25082 1 49 . 2 2 10 10 LEU HB2 H 1 1.647 0.001 . 2 . . . B 10 LEU HB2 . 25082 1 50 . 2 2 10 10 LEU HB3 H 1 1.572 0.002 . 2 . . . B 10 LEU HB3 . 25082 1 51 . 2 2 10 10 LEU HG H 1 1.572 0.002 . 1 . . . B 10 LEU HG . 25082 1 52 . 2 2 10 10 LEU HD11 H 1 0.908 0.001 . 2 . . . B 10 LEU HD11 . 25082 1 53 . 2 2 10 10 LEU HD12 H 1 0.908 0.001 . 2 . . . B 10 LEU HD12 . 25082 1 54 . 2 2 10 10 LEU HD13 H 1 0.908 0.001 . 2 . . . B 10 LEU HD13 . 25082 1 55 . 2 2 10 10 LEU HD21 H 1 0.846 0.001 . 2 . . . B 10 LEU HD21 . 25082 1 56 . 2 2 10 10 LEU HD22 H 1 0.846 0.001 . 2 . . . B 10 LEU HD22 . 25082 1 57 . 2 2 10 10 LEU HD23 H 1 0.846 0.001 . 2 . . . B 10 LEU HD23 . 25082 1 stop_ save_