data_17100 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17100 _Entry.Title ; Backbone Dynamics of the C-terminal SH2 Domain of the p85alpha Subunit of Phosphoinositide 3-kinase: Effect of Phosphotyrosine-Peptide Binding and Characterization of Slow Conformational Exchange Processes ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-08-02 _Entry.Accession_date 2010-08-02 _Entry.Last_release_date 2010-11-10 _Entry.Original_release_date 2010-11-10 _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 Soren Kristensen . M. . 17100 2 Gregg Siegal . . . 17100 3 Andrew Sankar . . . 17100 4 Paul Driscoll . C. . 17100 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID chemical_rates 1 17100 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'kinetic rates' 2 17100 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 . . 2010-11-10 2010-08-02 original author . 17100 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17100 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 10835283 _Citation.Full_citation . _Citation.Title 'Backbone Dynamics of the C-terminal SH2 Domain of the p85alpha Subunit of Phosphoinositide 3-Kinase: Effect of Slow Conformational Exchange Processes' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of Molecular Biology' _Citation.Journal_volume 299 _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 771 _Citation.Page_last 788 _Citation.Year 2000 _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 Soren Kristensen . M. . 17100 1 2 Gregg Siegal . . . 17100 1 3 Andrew Sankar . . . 17100 1 4 Paul Driscoll . C. . 17100 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17100 _Assembly.ID 1 _Assembly.Name 'P85ALPHA/pY complex' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 P85ALPHA 1 $P85ALPHA A . yes native no no . . . 17100 1 2 pY 2 $PTR B . yes native no no . . . 17100 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_P85ALPHA _Entity.Sf_category entity _Entity.Sf_framecode P85ALPHA _Entity.Entry_ID 17100 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name P85ALPHA _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 ; MEDLPHHDEKTWNVGSSNRN KAENLLRGKRDGTFLVRESS KQGCYACSVVVDGEVKHCVI NKTATGYGFAEPYNLYSSLK ELVLHYQHTSLVQHNDSLNV TLAYPVYAQQRR ; _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 112 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 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 PDB 1BFI . "Solution Structure Of The C-Terminal Sh2 Domain Of The P85alpha Regulatory Subunit Of Phosphoinositide 3-Kinase, Nmr, 30 Struct" . . . . . 100.00 112 100.00 100.00 2.62e-77 . . . . 17100 1 2 no PDB 1BFJ . "Solution Structure Of The C-Terminal Sh2 Domain Of The P85alpha Regulatory Subunit Of Phosphoinositide 3-Kinase, Nmr, Minimized" . . . . . 100.00 112 100.00 100.00 2.62e-77 . . . . 17100 1 3 no PDB 1H9O . "Phosphatidylinositol 3-Kinase, P85-Alpha Subunit: C-Terminal Sh2 Domain Complexed With A Tyr751 Phosphopeptide From The Pdgf Re" . . . . . 97.32 112 99.08 100.00 3.09e-74 . . . . 17100 1 4 no PDB 1PIC . "Phosphatidylinositol 3-Kinase, P85-Alpha Subunit: C- Terminal Sh2 Domain Complexed With A Tyr751 Phosphopeptide From The Pdgf R" . . . . . 97.32 112 99.08 100.00 3.09e-74 . . . . 17100 1 5 no PDB 1QAD . "Crystal Structure Of The C-Terminal Sh2 Domain Of The P85 Alpha Regulatory Subunit Of Phosphoinositide 3-Kinase: An Sh2 Domain " . . . . . 99.11 111 100.00 100.00 3.06e-76 . . . . 17100 1 6 no DBJ BAE37914 . "unnamed protein product [Mus musculus]" . . . . . 94.64 106 100.00 100.00 8.89e-72 . . . . 17100 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 . 17100 1 2 . GLU . 17100 1 3 . ASP . 17100 1 4 . LEU . 17100 1 5 . PRO . 17100 1 6 . HIS . 17100 1 7 . HIS . 17100 1 8 . ASP . 17100 1 9 . GLU . 17100 1 10 . LYS . 17100 1 11 . THR . 17100 1 12 . TRP . 17100 1 13 . ASN . 17100 1 14 . VAL . 17100 1 15 . GLY . 17100 1 16 . SER . 17100 1 17 . SER . 17100 1 18 . ASN . 17100 1 19 . ARG . 17100 1 20 . ASN . 17100 1 21 . LYS . 17100 1 22 . ALA . 17100 1 23 . GLU . 17100 1 24 . ASN . 17100 1 25 . LEU . 17100 1 26 . LEU . 17100 1 27 . ARG . 17100 1 28 . GLY . 17100 1 29 . LYS . 17100 1 30 . ARG . 17100 1 31 . ASP . 17100 1 32 . GLY . 17100 1 33 . THR . 17100 1 34 . PHE . 17100 1 35 . LEU . 17100 1 36 . VAL . 17100 1 37 . ARG . 17100 1 38 . GLU . 17100 1 39 . SER . 17100 1 40 . SER . 17100 1 41 . LYS . 17100 1 42 . GLN . 17100 1 43 . GLY . 17100 1 44 . CYS . 17100 1 45 . TYR . 17100 1 46 . ALA . 17100 1 47 . CYS . 17100 1 48 . SER . 17100 1 49 . VAL . 17100 1 50 . VAL . 17100 1 51 . VAL . 17100 1 52 . ASP . 17100 1 53 . GLY . 17100 1 54 . GLU . 17100 1 55 . VAL . 17100 1 56 . LYS . 17100 1 57 . HIS . 17100 1 58 . CYS . 17100 1 59 . VAL . 17100 1 60 . ILE . 17100 1 61 . ASN . 17100 1 62 . LYS . 17100 1 63 . THR . 17100 1 64 . ALA . 17100 1 65 . THR . 17100 1 66 . GLY . 17100 1 67 . TYR . 17100 1 68 . GLY . 17100 1 69 . PHE . 17100 1 70 . ALA . 17100 1 71 . GLU . 17100 1 72 . PRO . 17100 1 73 . TYR . 17100 1 74 . ASN . 17100 1 75 . LEU . 17100 1 76 . TYR . 17100 1 77 . SER . 17100 1 78 . SER . 17100 1 79 . LEU . 17100 1 80 . LYS . 17100 1 81 . GLU . 17100 1 82 . LEU . 17100 1 83 . VAL . 17100 1 84 . LEU . 17100 1 85 . HIS . 17100 1 86 . TYR . 17100 1 87 . GLN . 17100 1 88 . HIS . 17100 1 89 . THR . 17100 1 90 . SER . 17100 1 91 . LEU . 17100 1 92 . VAL . 17100 1 93 . GLN . 17100 1 94 . HIS . 17100 1 95 . ASN . 17100 1 96 . ASP . 17100 1 97 . SER . 17100 1 98 . LEU . 17100 1 99 . ASN . 17100 1 100 . VAL . 17100 1 101 . THR . 17100 1 102 . LEU . 17100 1 103 . ALA . 17100 1 104 . TYR . 17100 1 105 . PRO . 17100 1 106 . VAL . 17100 1 107 . TYR . 17100 1 108 . ALA . 17100 1 109 . GLN . 17100 1 110 . GLN . 17100 1 111 . ARG . 17100 1 112 . ARG . 17100 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 17100 1 . GLU 2 2 17100 1 . ASP 3 3 17100 1 . LEU 4 4 17100 1 . PRO 5 5 17100 1 . HIS 6 6 17100 1 . HIS 7 7 17100 1 . ASP 8 8 17100 1 . GLU 9 9 17100 1 . LYS 10 10 17100 1 . THR 11 11 17100 1 . TRP 12 12 17100 1 . ASN 13 13 17100 1 . VAL 14 14 17100 1 . GLY 15 15 17100 1 . SER 16 16 17100 1 . SER 17 17 17100 1 . ASN 18 18 17100 1 . ARG 19 19 17100 1 . ASN 20 20 17100 1 . LYS 21 21 17100 1 . ALA 22 22 17100 1 . GLU 23 23 17100 1 . ASN 24 24 17100 1 . LEU 25 25 17100 1 . LEU 26 26 17100 1 . ARG 27 27 17100 1 . GLY 28 28 17100 1 . LYS 29 29 17100 1 . ARG 30 30 17100 1 . ASP 31 31 17100 1 . GLY 32 32 17100 1 . THR 33 33 17100 1 . PHE 34 34 17100 1 . LEU 35 35 17100 1 . VAL 36 36 17100 1 . ARG 37 37 17100 1 . GLU 38 38 17100 1 . SER 39 39 17100 1 . SER 40 40 17100 1 . LYS 41 41 17100 1 . GLN 42 42 17100 1 . GLY 43 43 17100 1 . CYS 44 44 17100 1 . TYR 45 45 17100 1 . ALA 46 46 17100 1 . CYS 47 47 17100 1 . SER 48 48 17100 1 . VAL 49 49 17100 1 . VAL 50 50 17100 1 . VAL 51 51 17100 1 . ASP 52 52 17100 1 . GLY 53 53 17100 1 . GLU 54 54 17100 1 . VAL 55 55 17100 1 . LYS 56 56 17100 1 . HIS 57 57 17100 1 . CYS 58 58 17100 1 . VAL 59 59 17100 1 . ILE 60 60 17100 1 . ASN 61 61 17100 1 . LYS 62 62 17100 1 . THR 63 63 17100 1 . ALA 64 64 17100 1 . THR 65 65 17100 1 . GLY 66 66 17100 1 . TYR 67 67 17100 1 . GLY 68 68 17100 1 . PHE 69 69 17100 1 . ALA 70 70 17100 1 . GLU 71 71 17100 1 . PRO 72 72 17100 1 . TYR 73 73 17100 1 . ASN 74 74 17100 1 . LEU 75 75 17100 1 . TYR 76 76 17100 1 . SER 77 77 17100 1 . SER 78 78 17100 1 . LEU 79 79 17100 1 . LYS 80 80 17100 1 . GLU 81 81 17100 1 . LEU 82 82 17100 1 . VAL 83 83 17100 1 . LEU 84 84 17100 1 . HIS 85 85 17100 1 . TYR 86 86 17100 1 . GLN 87 87 17100 1 . HIS 88 88 17100 1 . THR 89 89 17100 1 . SER 90 90 17100 1 . LEU 91 91 17100 1 . VAL 92 92 17100 1 . GLN 93 93 17100 1 . HIS 94 94 17100 1 . ASN 95 95 17100 1 . ASP 96 96 17100 1 . SER 97 97 17100 1 . LEU 98 98 17100 1 . ASN 99 99 17100 1 . VAL 100 100 17100 1 . THR 101 101 17100 1 . LEU 102 102 17100 1 . ALA 103 103 17100 1 . TYR 104 104 17100 1 . PRO 105 105 17100 1 . VAL 106 106 17100 1 . TYR 107 107 17100 1 . ALA 108 108 17100 1 . GLN 109 109 17100 1 . GLN 110 110 17100 1 . ARG 111 111 17100 1 . ARG 112 112 17100 1 stop_ save_ save_PTR _Entity.Sf_category entity _Entity.Sf_framecode PTR _Entity.Entry_ID 17100 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name PTR _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 PTR _Entity.Nonpolymer_comp_label $chem_comp_PTR _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 . PTR . 17100 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 17100 _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 $P85ALPHA . 9913 organism . 'Bos taurus' Cattle . . Eukaryota Metazoa Bos taurus . . . . . . . . . . . . . . . . . . . . . 17100 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 17100 _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 $P85ALPHA . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 DE3 . . . . . . . . . . . . . . na . . . . . . 17100 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 17100 _Chem_comp.ID PTR _Chem_comp.Provenance . _Chem_comp.Name O-PHOSPHOTYROSINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code PTR _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _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 . _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 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 ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Dec 2 13:58:46 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 c1cc(ccc1CC(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 17100 PTR c1cc(ccc1C[C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17100 PTR DCWXELXMIBXGTH-QMMMGPOBSA-N InChIKey InChI 1.03 17100 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 17100 PTR N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O SMILES_CANONICAL CACTVS 3.341 17100 PTR N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O SMILES CACTVS 3.341 17100 PTR O=P(Oc1ccc(cc1)CC(C(=O)O)N)(O)O SMILES ACDLabs 10.04 17100 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 17100 PTR O-phosphono-L-tyrosine 'SYSTEMATIC NAME' ACDLabs 10.04 17100 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 0 . . . . no no . . . . 46.366 . 11.139 . -0.665 . 1.298 0.975 3.302 1 . 17100 PTR CA . CA . . C . . S 0 . . . . no no . . . . 44.969 . 11.616 . -0.749 . -0.036 0.399 3.512 2 . 17100 PTR C . C . . C . . N 0 . . . . no no . . . . 44.978 . 13.010 . -1.358 . -0.148 -0.106 4.928 3 . 17100 PTR O . O . . O . . N 0 . . . . no no . . . . 43.891 . 13.514 . -1.708 . 0.833 -0.507 5.505 4 . 17100 PTR OXT . OXT . . O . . N 0 . . . . no yes . . . . 46.088 . 13.575 . -1.497 . -1.339 -0.110 5.546 5 . 17100 PTR CB . CB . . C . . N 0 . . . . no no . . . . 44.332 . 11.618 . 0.644 . -0.250 -0.760 2.538 6 . 17100 PTR CG . CG . . C . . N 0 . . . . yes no . . . . 44.885 . 12.640 . 1.620 . -0.138 -0.254 1.123 7 . 17100 PTR CD1 . CD1 . . C . . N 0 . . . . yes no . . . . 45.913 . 12.302 . 2.506 . 1.089 -0.250 0.487 8 . 17100 PTR CD2 . CD2 . . C . . N 0 . . . . yes no . . . . 44.319 . 13.921 . 1.716 . -1.264 0.198 0.461 9 . 17100 PTR CE1 . CE1 . . C . . N 0 . . . . yes no . . . . 46.364 . 13.214 . 3.480 . 1.194 0.212 -0.810 10 . 17100 PTR CE2 . CE2 . . C . . N 0 . . . . yes no . . . . 44.753 . 14.849 . 2.683 . -1.163 0.668 -0.834 11 . 17100 PTR CZ . CZ . . C . . N 0 . . . . yes no . . . . 45.772 . 14.487 . 3.562 . 0.067 0.673 -1.474 12 . 17100 PTR OH . OH . . O . . N 0 . . . . no no . . . . 46.216 . 15.385 . 4.594 . 0.168 1.129 -2.750 13 . 17100 PTR P . P . . P . . N 0 . . . . no no . . . . 45.382 . 15.884 . 5.757 . -0.065 -0.136 -3.717 14 . 17100 PTR O1P . O1P . . O . . N 0 . . . . no no . . . . 44.096 . 16.422 . 5.355 . -1.409 -0.705 -3.467 15 . 17100 PTR O2P . O2P . . O . . N 0 . . . . no no . . . . 46.274 . 16.938 . 6.218 . 0.040 0.334 -5.253 16 . 17100 PTR O3P . O3P . . O . . N 0 . . . . no no . . . . 45.279 . 14.830 . 6.778 . 1.053 -1.253 -3.419 17 . 17100 PTR H . H . . H . . N 0 . . . . no no . . . . 46.360 . 10.204 . -0.256 . 1.963 0.235 3.473 18 . 17100 PTR HN2 . HN2 . . H . . N 0 . . . . no yes . . . . 46.972 . 11.785 . -0.159 . 1.365 1.204 2.322 19 . 17100 PTR HA . HA . . H . . N 0 . . . . no no . . . . 44.360 . 10.939 . -1.392 . -0.793 1.164 3.339 20 . 17100 PTR HXT . HXT . . H . . N 0 . . . . no yes . . . . 46.093 . 14.445 . -1.877 . -1.411 -0.435 6.454 21 . 17100 PTR HB2 . HB2 . . H . . N 0 . . . . no no . . . . 43.226 . 11.735 . 0.556 . 0.506 -1.525 2.711 22 . 17100 PTR HB3 . HB3 . . H . . N 0 . . . . no no . . . . 44.388 . 10.597 . 1.089 . -1.241 -1.187 2.694 23 . 17100 PTR HD1 . HD1 . . H . . N 0 . . . . no no . . . . 46.374 . 11.302 . 2.435 . 1.966 -0.609 1.004 24 . 17100 PTR HD2 . HD2 . . H . . N 0 . . . . no no . . . . 43.515 . 14.204 . 1.015 . -2.222 0.194 0.959 25 . 17100 PTR HE1 . HE1 . . H . . N 0 . . . . no no . . . . 47.174 . 12.933 . 4.173 . 2.154 0.216 -1.306 26 . 17100 PTR HE2 . HE2 . . H . . N 0 . . . . no no . . . . 44.298 . 15.851 . 2.751 . -2.041 1.026 -1.349 27 . 17100 PTR HO2P . HO2P . . H . . N 0 . . . . no no . . . . 45.751 . 17.250 . 6.947 . -0.105 -0.451 -5.797 28 . 17100 PTR HO3P . HO3P . . H . . N 0 . . . . no no . . . . 44.756 . 15.142 . 7.507 . 1.911 -0.843 -3.593 29 . 17100 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 . 17100 PTR 2 . SING N H no N 2 . 17100 PTR 3 . SING N HN2 no N 3 . 17100 PTR 4 . SING CA C no N 4 . 17100 PTR 5 . SING CA CB no N 5 . 17100 PTR 6 . SING CA HA no N 6 . 17100 PTR 7 . DOUB C O no N 7 . 17100 PTR 8 . SING C OXT no N 8 . 17100 PTR 9 . SING OXT HXT no N 9 . 17100 PTR 10 . SING CB CG no N 10 . 17100 PTR 11 . SING CB HB2 no N 11 . 17100 PTR 12 . SING CB HB3 no N 12 . 17100 PTR 13 . DOUB CG CD1 yes N 13 . 17100 PTR 14 . SING CG CD2 yes N 14 . 17100 PTR 15 . SING CD1 CE1 yes N 15 . 17100 PTR 16 . SING CD1 HD1 no N 16 . 17100 PTR 17 . DOUB CD2 CE2 yes N 17 . 17100 PTR 18 . SING CD2 HD2 no N 18 . 17100 PTR 19 . DOUB CE1 CZ yes N 19 . 17100 PTR 20 . SING CE1 HE1 no N 20 . 17100 PTR 21 . SING CE2 CZ yes N 21 . 17100 PTR 22 . SING CE2 HE2 no N 22 . 17100 PTR 23 . SING CZ OH no N 23 . 17100 PTR 24 . SING OH P no N 24 . 17100 PTR 25 . DOUB P O1P no N 25 . 17100 PTR 26 . SING P O2P no N 26 . 17100 PTR 27 . SING P O3P no N 27 . 17100 PTR 28 . SING O2P HO2P no N 28 . 17100 PTR 29 . SING O3P HO3P no N 29 . 17100 PTR stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17100 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'approximately 1.5 molar equivalents of pY was added to the protein solution from a 10 mM stock solution' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'perdeuterated Tris' 'natural abundance' . . . . . . 50 . . mM . . . . 17100 1 2 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 17100 1 3 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 17100 1 4 beta-mercaptoethanol 'natural abundance' . . . . . . 1 . . mM . . . . 17100 1 5 P85ALPHA 'natural abundance' . . 1 $P85ALPHA . . 1.0 . . mM . . . . 17100 1 6 pY 'natural abundance' . . 2 $PTR . . 1.5 . . 'molar equivalents' . . . . 17100 1 7 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17100 1 8 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17100 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 17100 _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 7.5 . pH 17100 1 pressure 1 . atm 17100 1 temperature 290 . K 17100 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 17100 _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' . . 17100 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17100 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 17100 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer na _NMR_spectrometer.Model na _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength na 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 17100 _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 na na . na . . . 17100 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 17100 _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 . . . . . . . . . . . . . . . . 17100 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 17100 _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 17100 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 $NMRPipe . . 17100 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 . . . . . . kex 10 . . . s-1 . . . . . 17100 1 2 1 . 1 1 73 73 ASN . . . kex 100000 . . . s-1 . . . . . 17100 1 stop_ save_