data_4702 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4702 _Entry.Title ; Structure of the Negative Regulatory Domain of p53 bound to S100B ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2000-03-27 _Entry.Accession_date 2000-03-27 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 Richard Rustandi . R . 4702 2 Donna Baldisseri . M . 4702 3 David Weber . J . 4702 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4702 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 113 4702 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 3 . . 2008-07-10 2000-03-27 update BMRB 'Updating non-standard residue' 4702 2 . . 2008-03-24 . update BMRB . 4702 1 . . 2000-12-18 2000-03-27 original author . 4702 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 4099 'second component of the complex' 4702 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4702 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 20336897 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Structure of the Negative Regulatory Domain of p53 bound to S100B' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Struct. Biol.' _Citation.Journal_name_full 'Nature Structural Biology' _Citation.Journal_volume 7 _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 570 _Citation.Page_last 574 _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 Richard Rustandi . R . 4702 1 2 Donna Baldisseri . M . 4702 1 3 David Weber . J . 4702 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID p53 4702 1 S100B(bb) 4702 1 NMR 4702 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Ss100B-Ca(+2)_C-terminal_p53_(367-388) _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Ss100B-Ca(+2)_C-terminal_p53_(367-388) _Assembly.Entry_ID 4702 _Assembly.ID 1 _Assembly.Name 'C-terminal negative regulatory domain of p53 in complex with Ca2+ -bound S100B(bb)' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID tetramer 4702 1 stop_ 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 'a chain' 1 $S100b_beta . . . native . . 2 . . 4702 1 2 'b chain' 1 $S100b_beta . . . native . . 2 . . 4702 1 3 'Ca 1' 3 $CA . . . native . . 3 . . 4702 1 4 'Ca 2' 3 $CA . . . native . . 3 . . 4702 1 5 'C-terminal p53 1' 2 $p53_(367-388) . . . native . . 1 . . 4702 1 6 'C-terminal p53 2' 2 $p53_(367-388) . . . native . . 1 . . 4702 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1DT7A . 'Chain A, Solution Structure Of The C-Terminal Negative Regulatory Domain Of P53 In A Complex With Ca2+-Bound S100b(Bb)' . . . . 4702 1 . PDB 1DT7X . 'Chain X, Solution Structure Of The C-Terminal Negative Regulatory Domain Of P53 In A Complex With Ca2+-Bound S100b(Bb)' . . . . 4702 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'C-terminal negative regulatory domain of p53 in complex with Ca2+ -bound S100B(bb)' system 4702 1 'C-terminal p53 (367-388)' abbreviation 4702 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'inhibit DNA binding of p53' 4702 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_S100b_beta _Entity.Sf_category entity _Entity.Sf_framecode S100b_beta _Entity.Entry_ID 4702 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'S100B beta' _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 ; SELEKAMVALIDVFHQYSGR EGDKHKLKKSELKELINNEL SHFLEEIKEQEVVDKVMETL DEDGDGECDFQEFMAFVSMV TTACHEFFEHE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 91 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _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 2015-11-24 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 15923 . "rat S100B" . . . . . 100.00 91 100.00 100.00 2.68e-56 . . . . 4702 1 2 no BMRB 4001 . S100beta . . . . . 100.00 92 100.00 100.00 2.67e-56 . . . . 4702 1 3 no BMRB 4099 . "S100B beta" . . . . . 100.00 91 100.00 100.00 2.68e-56 . . . . 4702 1 4 no BMRB 4105 . S100B . . . . . 100.00 92 100.00 100.00 2.67e-56 . . . . 4702 1 5 no PDB 1B4C . "Solution Structure Of Rat Apo-S100b Using Dipolar Couplings" . . . . . 100.00 92 100.00 100.00 2.67e-56 . . . . 4702 1 6 no PDB 1DT7 . "Solution Structure Of The C-Terminal Negative Regulatory Domain Of P53 In A Complex With Ca2+-Bound S100b(Bb)" . . . . . 100.00 92 100.00 100.00 2.67e-56 . . . . 4702 1 7 no PDB 1MQ1 . "Ca2+-S100b-Trtk-12 Complex" . . . . . 100.00 91 97.80 98.90 2.79e-55 . . . . 4702 1 8 no PDB 1MWN . "Solution Nmr Structure Of S100b Bound To The High-Affinity Target Peptide Trtk-12" . . . . . 100.00 92 100.00 100.00 2.67e-56 . . . . 4702 1 9 no PDB 1QLK . "Solution Structure Of Ca(2+)-Loaded Rat S100b (Betabeta) Nmr, 20 Structures" . . . . . 100.00 92 100.00 100.00 2.67e-56 . . . . 4702 1 10 no PDB 1SYM . "3-D Solution Structure Of Reduced Apo-S100b From Rat, Nmr, 20 Structures" . . . . . 100.00 92 100.00 100.00 2.67e-56 . . . . 4702 1 11 no PDB 1UWO . "Calcium Form Of Human S100b, Nmr, 20 Structures" . . . . . 100.00 91 97.80 98.90 2.79e-55 . . . . 4702 1 12 no PDB 1XYD . "Nmr Solution Structure Of Rat Zinc-Calcium-S100b, 20 Structures" . . . . . 100.00 92 100.00 100.00 2.67e-56 . . . . 4702 1 13 no PDB 2H61 . "X-ray Structure Of Human Ca2+-loaded S100b" . . . . . 100.00 92 97.80 98.90 2.88e-55 . . . . 4702 1 14 no PDB 2K7O . "Ca2+-s100b, Refined With Rdcs" . . . . . 100.00 91 100.00 100.00 2.68e-56 . . . . 4702 1 15 no PDB 2M49 . "Structural Insights Into Human S100b And Basic Fibroblast Growth Factor (fgf2) Interaction" . . . . . 100.00 91 97.80 98.90 2.79e-55 . . . . 4702 1 16 no PDB 2PRU . "Nmr Structure Of Human Apos100b At 10c" . . . . . 100.00 91 97.80 98.90 2.79e-55 . . . . 4702 1 17 no PDB 3CZT . "Crystal Structure Of S100b In The Calcium And Zinc Loaded State At Ph 9" . . . . . 100.00 92 97.80 98.90 3.21e-55 . . . . 4702 1 18 no PDB 3D0Y . "Crystal Structure Of S100b In The Calcium And Zinc Loaded State At Ph 6.5" . . . . . 100.00 92 97.80 98.90 2.88e-55 . . . . 4702 1 19 no PDB 3D10 . "Crystal Structure Of S100b In The Calcium And Zinc Loaded State At Ph 10.0" . . . . . 100.00 92 97.80 98.90 3.21e-55 . . . . 4702 1 20 no PDB 3HCM . "Crystal Structure Of Human S100b In Complex With S45" . . . . . 100.00 92 97.80 98.90 3.21e-55 . . . . 4702 1 21 no PDB 4XYN . "X-ray Structure Of Ca(2+)-s100b With Human Rage-derived W61 Peptide" . . . . . 100.00 92 97.80 98.90 3.21e-55 . . . . 4702 1 22 no PDB 5CSF . "S100b-rsk1 Crystal Structure A" . . . . . 100.00 95 97.80 98.90 3.50e-55 . . . . 4702 1 23 no PDB 5CSI . "S100b-rsk1 Crystal Structure A'" . . . . . 100.00 95 97.80 98.90 3.50e-55 . . . . 4702 1 24 no PDB 5CSJ . "S100b-rsk1 Crystal Structure B" . . . . . 100.00 95 97.80 98.90 3.50e-55 . . . . 4702 1 25 no PDB 5CSN . "S100b-rsk1 Crystal Structure C" . . . . . 100.00 95 97.80 98.90 3.50e-55 . . . . 4702 1 26 no DBJ BAB43945 . "S100B [Cricetulus griseus]" . . . . . 100.00 92 97.80 98.90 2.67e-55 . . . . 4702 1 27 no DBJ BAE22214 . "unnamed protein product [Mus musculus]" . . . . . 100.00 92 98.90 100.00 6.61e-56 . . . . 4702 1 28 no DBJ BAE22413 . "unnamed protein product [Mus musculus]" . . . . . 100.00 92 98.90 100.00 6.61e-56 . . . . 4702 1 29 no DBJ BAE36647 . "unnamed protein product [Mus musculus]" . . . . . 100.00 92 98.90 100.00 6.61e-56 . . . . 4702 1 30 no DBJ BAE88979 . "unnamed protein product [Macaca fascicularis]" . . . . . 100.00 92 97.80 98.90 2.91e-55 . . . . 4702 1 31 no EMBL CAA25567 . "unnamed protein product [Rattus norvegicus]" . . . . . 100.00 92 100.00 100.00 2.67e-56 . . . . 4702 1 32 no EMBL CAG46920 . "S100B [Homo sapiens]" . . . . . 100.00 92 97.80 98.90 3.21e-55 . . . . 4702 1 33 no GB AAA03075 . "S100 beta protein [Mus musculus domesticus]" . . . . . 100.00 92 98.90 100.00 6.61e-56 . . . . 4702 1 34 no GB AAA42096 . "S100 protein [Rattus norvegicus]" . . . . . 100.00 92 100.00 100.00 2.67e-56 . . . . 4702 1 35 no GB AAA60367 . "S100 protein beta subunit [Homo sapiens]" . . . . . 100.00 92 97.80 98.90 3.21e-55 . . . . 4702 1 36 no GB AAH01766 . "S100 calcium binding protein B [Homo sapiens]" . . . . . 100.00 92 97.80 98.90 3.21e-55 . . . . 4702 1 37 no GB AAH61178 . "S100 protein, beta polypeptide, neural [Mus musculus]" . . . . . 100.00 92 98.90 100.00 6.61e-56 . . . . 4702 1 38 no PRF 2003367B . "S-100 protein:SUBUNIT=beta" . . . . . 100.00 92 97.80 98.90 3.21e-55 . . . . 4702 1 39 no REF NP_001076199 . "protein S100-B [Oryctolagus cuniculus]" . . . . . 100.00 92 97.80 98.90 3.21e-55 . . . . 4702 1 40 no REF NP_001233735 . "protein S100-B [Cricetulus griseus]" . . . . . 100.00 92 97.80 98.90 2.67e-55 . . . . 4702 1 41 no REF NP_001247455 . "protein S100-B [Macaca mulatta]" . . . . . 100.00 92 97.80 98.90 2.91e-55 . . . . 4702 1 42 no REF NP_001270589 . "uncharacterized protein LOC101925200 [Macaca fascicularis]" . . . . . 100.00 92 97.80 98.90 2.91e-55 . . . . 4702 1 43 no REF NP_006263 . "protein S100-B [Homo sapiens]" . . . . . 100.00 92 97.80 98.90 3.21e-55 . . . . 4702 1 44 no SP P04271 . "RecName: Full=Protein S100-B; AltName: Full=S-100 protein beta chain; AltName: Full=S-100 protein subunit beta; AltName: Full=S" . . . . . 100.00 92 97.80 98.90 3.21e-55 . . . . 4702 1 45 no SP P04631 . "RecName: Full=Protein S100-B; AltName: Full=S-100 protein beta chain; AltName: Full=S-100 protein subunit beta; AltName: Full=S" . . . . . 100.00 92 100.00 100.00 2.67e-56 . . . . 4702 1 46 no SP P50114 . "RecName: Full=Protein S100-B; AltName: Full=S-100 protein beta chain; AltName: Full=S-100 protein subunit beta; AltName: Full=S" . . . . . 100.00 92 98.90 100.00 6.61e-56 . . . . 4702 1 47 no SP Q6YNR6 . "RecName: Full=Protein S100-B; AltName: Full=S-100 protein beta chain; AltName: Full=S-100 protein subunit beta; AltName: Full=S" . . . . . 100.00 92 97.80 98.90 3.21e-55 . . . . 4702 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'S100B beta' common 4702 1 'S100B beta' abbreviation 4702 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 . 4702 1 2 . GLU . 4702 1 3 . LEU . 4702 1 4 . GLU . 4702 1 5 . LYS . 4702 1 6 . ALA . 4702 1 7 . MET . 4702 1 8 . VAL . 4702 1 9 . ALA . 4702 1 10 . LEU . 4702 1 11 . ILE . 4702 1 12 . ASP . 4702 1 13 . VAL . 4702 1 14 . PHE . 4702 1 15 . HIS . 4702 1 16 . GLN . 4702 1 17 . TYR . 4702 1 18 . SER . 4702 1 19 . GLY . 4702 1 20 . ARG . 4702 1 21 . GLU . 4702 1 22 . GLY . 4702 1 23 . ASP . 4702 1 24 . LYS . 4702 1 25 . HIS . 4702 1 26 . LYS . 4702 1 27 . LEU . 4702 1 28 . LYS . 4702 1 29 . LYS . 4702 1 30 . SER . 4702 1 31 . GLU . 4702 1 32 . LEU . 4702 1 33 . LYS . 4702 1 34 . GLU . 4702 1 35 . LEU . 4702 1 36 . ILE . 4702 1 37 . ASN . 4702 1 38 . ASN . 4702 1 39 . GLU . 4702 1 40 . LEU . 4702 1 41 . SER . 4702 1 42 . HIS . 4702 1 43 . PHE . 4702 1 44 . LEU . 4702 1 45 . GLU . 4702 1 46 . GLU . 4702 1 47 . ILE . 4702 1 48 . LYS . 4702 1 49 . GLU . 4702 1 50 . GLN . 4702 1 51 . GLU . 4702 1 52 . VAL . 4702 1 53 . VAL . 4702 1 54 . ASP . 4702 1 55 . LYS . 4702 1 56 . VAL . 4702 1 57 . MET . 4702 1 58 . GLU . 4702 1 59 . THR . 4702 1 60 . LEU . 4702 1 61 . ASP . 4702 1 62 . GLU . 4702 1 63 . ASP . 4702 1 64 . GLY . 4702 1 65 . ASP . 4702 1 66 . GLY . 4702 1 67 . GLU . 4702 1 68 . CYS . 4702 1 69 . ASP . 4702 1 70 . PHE . 4702 1 71 . GLN . 4702 1 72 . GLU . 4702 1 73 . PHE . 4702 1 74 . MET . 4702 1 75 . ALA . 4702 1 76 . PHE . 4702 1 77 . VAL . 4702 1 78 . SER . 4702 1 79 . MET . 4702 1 80 . VAL . 4702 1 81 . THR . 4702 1 82 . THR . 4702 1 83 . ALA . 4702 1 84 . CYS . 4702 1 85 . HIS . 4702 1 86 . GLU . 4702 1 87 . PHE . 4702 1 88 . PHE . 4702 1 89 . GLU . 4702 1 90 . HIS . 4702 1 91 . GLU . 4702 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 4702 1 . GLU 2 2 4702 1 . LEU 3 3 4702 1 . GLU 4 4 4702 1 . LYS 5 5 4702 1 . ALA 6 6 4702 1 . MET 7 7 4702 1 . VAL 8 8 4702 1 . ALA 9 9 4702 1 . LEU 10 10 4702 1 . ILE 11 11 4702 1 . ASP 12 12 4702 1 . VAL 13 13 4702 1 . PHE 14 14 4702 1 . HIS 15 15 4702 1 . GLN 16 16 4702 1 . TYR 17 17 4702 1 . SER 18 18 4702 1 . GLY 19 19 4702 1 . ARG 20 20 4702 1 . GLU 21 21 4702 1 . GLY 22 22 4702 1 . ASP 23 23 4702 1 . LYS 24 24 4702 1 . HIS 25 25 4702 1 . LYS 26 26 4702 1 . LEU 27 27 4702 1 . LYS 28 28 4702 1 . LYS 29 29 4702 1 . SER 30 30 4702 1 . GLU 31 31 4702 1 . LEU 32 32 4702 1 . LYS 33 33 4702 1 . GLU 34 34 4702 1 . LEU 35 35 4702 1 . ILE 36 36 4702 1 . ASN 37 37 4702 1 . ASN 38 38 4702 1 . GLU 39 39 4702 1 . LEU 40 40 4702 1 . SER 41 41 4702 1 . HIS 42 42 4702 1 . PHE 43 43 4702 1 . LEU 44 44 4702 1 . GLU 45 45 4702 1 . GLU 46 46 4702 1 . ILE 47 47 4702 1 . LYS 48 48 4702 1 . GLU 49 49 4702 1 . GLN 50 50 4702 1 . GLU 51 51 4702 1 . VAL 52 52 4702 1 . VAL 53 53 4702 1 . ASP 54 54 4702 1 . LYS 55 55 4702 1 . VAL 56 56 4702 1 . MET 57 57 4702 1 . GLU 58 58 4702 1 . THR 59 59 4702 1 . LEU 60 60 4702 1 . ASP 61 61 4702 1 . GLU 62 62 4702 1 . ASP 63 63 4702 1 . GLY 64 64 4702 1 . ASP 65 65 4702 1 . GLY 66 66 4702 1 . GLU 67 67 4702 1 . CYS 68 68 4702 1 . ASP 69 69 4702 1 . PHE 70 70 4702 1 . GLN 71 71 4702 1 . GLU 72 72 4702 1 . PHE 73 73 4702 1 . MET 74 74 4702 1 . ALA 75 75 4702 1 . PHE 76 76 4702 1 . VAL 77 77 4702 1 . SER 78 78 4702 1 . MET 79 79 4702 1 . VAL 80 80 4702 1 . THR 81 81 4702 1 . THR 82 82 4702 1 . ALA 83 83 4702 1 . CYS 84 84 4702 1 . HIS 85 85 4702 1 . GLU 86 86 4702 1 . PHE 87 87 4702 1 . PHE 88 88 4702 1 . GLU 89 89 4702 1 . HIS 90 90 4702 1 . GLU 91 91 4702 1 stop_ save_ save_p53_(367-388) _Entity.Sf_category entity _Entity.Sf_framecode p53_(367-388) _Entity.Entry_ID 4702 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 'C-terminal p53' _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 ; XSHLKSKKGQSTSRHKKLMF KTEX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 24 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _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 2007-10-08 _Entity.DB_query_revised_last_date 2007-10-08 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 . . SWISS-PROT P04637 . 'P53_HUMAN Cellular tumor antigen p53 (Tumorsuppressor p53) (Phosphoprotein p53) (Antigen NY-CO-13)' . . . . . 5.60 393 100 100 0.002 . . . . 4702 2 . . REF XP_511957.2 . 'PREDICTED: tumor protein p53 isoform6 [Pan troglodytes]' . . . . . 5.43 405 100 100 0.002 . . . . 4702 2 . . REF NP_000537.3 . 'tumor protein p53 [Homo sapiens]' . . . . . 5.60 393 100 100 0.002 . . . . 4702 2 . . REF XP_001172077.1 . 'PREDICTED: tumor protein p53isoform 3 [Pan troglodytes]' . . . . . 5.70 386 100 100 0.002 . . . . 4702 2 . . REF XP_001172061.1 . 'PREDICTED: similar to p53 antigenisoform 2 [Pan troglodytes]' . . . . . 8.43 261 100 100 0.002 . . . . 4702 2 . . REF XP_001172050.1 . 'PREDICTED: similar to p53 antigenisoform 1 [Pan troglodytes]' . . . . . 8.43 261 100 100 0.002 . . . . 4702 2 . . GenBank EAW90142.1 . 'tumor protein p53 (Li-Fraumenisyndrome), isoform CRA_c [Homo sapiens]' . . . . . 5.39 408 100 100 0.002 . . . . 4702 2 . . GenBank EAW90140.1 . 'tumor protein p53 (Li-Fraumenisyndrome), isoform CRA_a [Homo sapiens]' . . . . . 5.58 394 100 100 0.002 . . . . 4702 2 . . GenBank ABM86630.1 . 'tumor protein p53 (Li-Fraumenisyndrome) [synthetic construct]' . . . . . 5.60 393 100 100 0.002 . . . . 4702 2 . . GenBank ABL09846.1 . 'nonfunctional tumor suppressor p53[Homo sapiens]' . . . . . 5.76 382 100 100 0.002 . . . . 4702 2 . . GenBank EAW90141.1 . 'tumor protein p53 (Li-Fraumenisyndrome), isoform CRA_b [Homo sapiens]' . . . . . 40.74 54 100 100 0.002 . . . . 4702 2 . . EMBL CAA42635.1 . 'p53 transformation suppressor [Homosapiens]' . . . . . 5.60 393 100 100 0.002 . . . . 4702 2 . . EMBL CAA42627.1 . 'p53 transformation suppressor [Homosapiens]' . . . . . 5.60 393 100 100 0.002 . . . . 4702 2 . . EMBL CAA38095.1 . 'protein p53 [Homo sapiens]' . . . . . 5.60 393 100 100 0.002 . . . . 4702 2 . . EMBL CAA26306.1 . 'unnamed protein product [Homo sapiens]' . . . . . 5.60 393 100 100 0.002 . . . . 4702 2 . . EMBL CAJ28922.1 . 'tumor protein p53 mutant form [Homosapiens]' . . . . . 5.76 382 100 100 0.002 . . . . 4702 2 . . DBJ BAC16799.1 . 'P53 [Homo sapiens]' . . . . . 5.60 393 100 100 0.002 . . . . 4702 2 . . DBJ BAD96746.1 . 'tumor protein p53 variant [Homosapiens]' . . . . . 13.92 158 100 100 0.002 . . . . 4702 2 . . PDB 1DT7 . 'X Chain X, Solution Structure Of TheC-Terminal Negative Regulatory Domain Of P53 In AComplex With Ca2+-Bound S100b(Bb)' . . . . . 100.00 22 100 100 0.002 . . . . 4702 2 . . PDB 2H59 . 'D Chain D, Sir2 H116a-Deacetylated P53Peptide-3'-O-Acetyl Adp Ribose' . . . . . 122.22 18 100 100 0.58 . . . . 4702 2 . . PDB 2H4J . 'D Chain D, Sir2-Deacetylated Peptide (FromEnzymatic Turnover In Crystal)' . . . . . 122.22 18 100 100 0.58 . . . . 4702 2 . . PDB 2H2F . 'B Chain B, The Structural Basis For SirtuinSubstrate Affinity' . . . . . 122.22 18 100 100 0.58 . . . . 4702 2 . . BMRB 4099 . p53 . . . . . 100.00 22 100 100 0.002 . . . . 4702 2 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'C-terminal p53' common 4702 2 'p53 (367-388)' variant 4702 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ACE . 4702 2 2 . SER . 4702 2 3 . HIS . 4702 2 4 . LEU . 4702 2 5 . LYS . 4702 2 6 . SER . 4702 2 7 . LYS . 4702 2 8 . LYS . 4702 2 9 . GLY . 4702 2 10 . GLN . 4702 2 11 . SER . 4702 2 12 . THR . 4702 2 13 . SER . 4702 2 14 . ARG . 4702 2 15 . HIS . 4702 2 16 . LYS . 4702 2 17 . LYS . 4702 2 18 . LEU . 4702 2 19 . MET . 4702 2 20 . PHE . 4702 2 21 . LYS . 4702 2 22 . THR . 4702 2 23 . GLU . 4702 2 24 . NH2 . 4702 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 . ACE 1 1 4702 2 . SER 2 2 4702 2 . HIS 3 3 4702 2 . LEU 4 4 4702 2 . LYS 5 5 4702 2 . SER 6 6 4702 2 . LYS 7 7 4702 2 . LYS 8 8 4702 2 . GLY 9 9 4702 2 . GLN 10 10 4702 2 . SER 11 11 4702 2 . THR 12 12 4702 2 . SER 13 13 4702 2 . ARG 14 14 4702 2 . HIS 15 15 4702 2 . LYS 16 16 4702 2 . LYS 17 17 4702 2 . LEU 18 18 4702 2 . MET 19 19 4702 2 . PHE 20 20 4702 2 . LYS 21 21 4702 2 . THR 22 22 4702 2 . GLU 23 23 4702 2 . NH2 24 24 4702 2 stop_ save_ save_CA _Entity.Sf_category entity _Entity.Sf_framecode CA _Entity.Entry_ID 4702 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name CA _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 CA _Entity.Nonpolymer_comp_label $chem_comp_CA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _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 . CA . 4702 3 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 4702 _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 $S100b_beta . 10116 . . 'Rattus novergicus' rat . . Eukaryota Metazoa Rattus novergicus . . . . . . . . . . . . . . . . . . . . . 4702 1 2 2 $p53_(367-388) . 9606 . . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 4702 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 4702 _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 $S100b_beta . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli HMS174(DE3) . . . . . . . . . . . . . . . . . . . . . . 4702 1 2 2 $p53_(367-388) . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4702 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ACE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACE _Chem_comp.Entry_ID 4702 _Chem_comp.ID ACE _Chem_comp.Provenance PDB _Chem_comp.Name 'ACETYL GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ACE _Chem_comp.PDB_code ACE _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 ACU _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ACE _Chem_comp.Number_atoms_all 7 _Chem_comp.Number_atoms_nh 3 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C2H4O/c1-2-3/h2H,1H3 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C2 H4 O' _Chem_comp.Formula_weight 44.053 _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 EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC=O SMILES CACTVS 3.341 4702 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 4702 ACE CC=O SMILES_CANONICAL CACTVS 3.341 4702 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4702 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 4702 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 4702 ACE O=CC SMILES ACDLabs 10.04 4702 ACE 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 acetaldehyde 'SYSTEMATIC NAME' ACDLabs 10.04 4702 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4702 ACE 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 C C C C . C . . N 0 . . . 1 no no . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . 4702 ACE O O O O . O . . N 0 . . . 1 no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 4702 ACE CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 4702 ACE H H H H . H . . N 0 . . . 1 no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 4702 ACE H1 H1 H1 1H . H . . N 0 . . . 1 no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 4702 ACE H2 H2 H2 2H . H . . N 0 . . . 1 no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 4702 ACE H3 H3 H3 3H . H . . N 0 . . . 1 no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 4702 ACE 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 . DOUB C O no N 1 . 4702 ACE 2 . SING C CH3 no N 2 . 4702 ACE 3 . SING C H no N 3 . 4702 ACE 4 . SING CH3 H1 no N 4 . 4702 ACE 5 . SING CH3 H2 no N 5 . 4702 ACE 6 . SING CH3 H3 no N 6 . 4702 ACE stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 4702 _Chem_comp.ID NH2 _Chem_comp.Provenance . _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-10-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _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 no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _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 2FLY _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 Mon Jul 18 14:21:55 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 N SMILES ACDLabs 10.04 4702 NH2 InChI=1/H3N/h1H3 InChI InChI 1.02b 4702 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 4702 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 4702 NH2 [NH2] SMILES CACTVS 3.341 4702 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4702 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 4702 NH2 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 ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 4702 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4702 NH2 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 . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 4702 NH2 HN1 . HN1 . . H . . N 0 . . . . no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 4702 NH2 HN2 . HN2 . . H . . N 0 . . . . no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 4702 NH2 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 HN1 no N 1 . 4702 NH2 2 . SING N HN2 no N 2 . 4702 NH2 stop_ save_ save_chem_comp_CA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CA _Chem_comp.Entry_ID 4702 _Chem_comp.ID CA _Chem_comp.Provenance . _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code CA _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 . _Chem_comp.Three_letter_code CA _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 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Ca _Chem_comp.Formula_weight 40.078 _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 Mon Jul 18 14:49:03 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 [Ca+2] SMILES ACDLabs 10.04 4702 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 4702 CA [Ca++] SMILES CACTVS 3.341 4702 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4702 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 4702 CA InChI=1S/Ca/q+2 InChI InChI 1.03 4702 CA BHPQYMZQTOCNFJ-UHFFFAOYSA-N InChIKey InChI 1.03 4702 CA 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 calcium 'SYSTEMATIC NAME' ACDLabs 10.04 4702 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4702 CA 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 CA . CA . . CA . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 4702 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4702 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'p53 peptide (367-388) in complex with Ca 2+-bound S100B(bb)"' _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'C-terminal p53' . . . 2 $p53_(367-388) . . . 3 7 mM . . . . 4702 1 stop_ save_ ####################### # Sample conditions # ####################### save_condition_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode condition_1 _Sample_condition_list.Entry_ID 4702 _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 6.5 0.2 n/a 4702 1 temperature 310 1 K 4702 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 4702 _Software.ID 1 _Software.Name NMRPipe _Software.Version 2.0 _Software.Details 'free from F. Delaglio' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Process and analyse the NMR data' 4702 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 4702 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4702 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker DMX . 600 . . . 4702 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 4702 _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 12C filter NOESY and TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4702 1 2 '2D 12C, 14N filter NOESY and TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4702 1 3 '2D NOESY and 2D TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4702 1 4 '2D 14N filter NOESY and TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4702 1 stop_ save_ save_NMR_applied_experiment _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_applied_experiment _NMR_spec_expt.Entry_ID 4702 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $NMRPipe _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details '3 mmm probe was used' save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 4702 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D NOESY and 2D TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $NMRPipe _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details '3 mmm probe was used' save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 4702 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '2D 14N filter NOESY and TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $NMRPipe _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details '3 mmm probe was used' save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 4702 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '2D 12C filter NOESY and TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $NMRPipe _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details '3 mmm probe was used' save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 4702 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '2D 12C, 14N filter NOESY and TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $NMRPipe _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details '3 mmm probe was used' save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4702 _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 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 4702 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_p53_peptide_shift _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode p53_peptide_shift _Assigned_chem_shift_list.Entry_ID 4702 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 ; Chemical shifts for the other component of the complex (S100b_beta chains) are available at BMRB entry 4099. Here only the chemical shifts corresponding to the peptide are shown ; _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 $sample_1 . 4702 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 . 5 2 2 2 SER H H 1 8.42 0.02 . . . . . . . . . . 4702 1 2 . 5 2 2 2 SER HA H 1 4.51 0.02 . . . . . . . . . . 4702 1 3 . 5 2 2 2 SER HB2 H 1 3.93 0.02 . . . . . . . . . . 4702 1 4 . 5 2 2 2 SER HB3 H 1 3.87 0.02 . . . . . . . . . . 4702 1 5 . 5 2 4 4 LEU H H 1 8.31 0.02 . . . . . . . . . . 4702 1 6 . 5 2 4 4 LEU HA H 1 4.35 0.02 . . . . . . . . . . 4702 1 7 . 5 2 4 4 LEU HB2 H 1 1.61 0.02 . . . . . . . . . . 4702 1 8 . 5 2 4 4 LEU HB3 H 1 1.61 0.02 . . . . . . . . . . 4702 1 9 . 5 2 4 4 LEU HG H 1 1.31 0.02 . . . . . . . . . . 4702 1 10 . 5 2 4 4 LEU HD11 H 1 0.90 0.02 . . . . . . . . . . 4702 1 11 . 5 2 4 4 LEU HD12 H 1 0.90 0.02 . . . . . . . . . . 4702 1 12 . 5 2 4 4 LEU HD13 H 1 0.90 0.02 . . . . . . . . . . 4702 1 13 . 5 2 4 4 LEU HD21 H 1 0.85 0.02 . . . . . . . . . . 4702 1 14 . 5 2 4 4 LEU HD22 H 1 0.85 0.02 . . . . . . . . . . 4702 1 15 . 5 2 4 4 LEU HD23 H 1 0.85 0.02 . . . . . . . . . . 4702 1 16 . 5 2 6 6 SER H H 1 8.11 0.02 . . . . . . . . . . 4702 1 17 . 5 2 6 6 SER HA H 1 4.43 0.02 . . . . . . . . . . 4702 1 18 . 5 2 6 6 SER HB2 H 1 3.87 0.02 . . . . . . . . . . 4702 1 19 . 5 2 6 6 SER HB3 H 1 3.82 0.02 . . . . . . . . . . 4702 1 20 . 5 2 9 9 GLY HA2 H 1 4.02 0.02 . . . . . . . . . . 4702 1 21 . 5 2 9 9 GLY HA3 H 1 3.90 0.02 . . . . . . . . . . 4702 1 22 . 5 2 10 10 GLN H H 1 8.16 0.02 . . . . . . . . . . 4702 1 23 . 5 2 10 10 GLN HA H 1 4.39 0.02 . . . . . . . . . . 4702 1 24 . 5 2 10 10 GLN HB2 H 1 2.11 0.02 . . . . . . . . . . 4702 1 25 . 5 2 10 10 GLN HB3 H 1 1.98 0.02 . . . . . . . . . . 4702 1 26 . 5 2 10 10 GLN HG2 H 1 2.34 0.02 . . . . . . . . . . 4702 1 27 . 5 2 10 10 GLN HG3 H 1 2.34 0.02 . . . . . . . . . . 4702 1 28 . 5 2 10 10 GLN HE21 H 1 6.81 0.02 . . . . . . . . . . 4702 1 29 . 5 2 10 10 GLN HE22 H 1 7.47 0.02 . . . . . . . . . . 4702 1 30 . 5 2 11 11 SER H H 1 8.33 0.02 . . . . . . . . . . 4702 1 31 . 5 2 11 11 SER HA H 1 4.3 0.02 . . . . . . . . . . 4702 1 32 . 5 2 11 11 SER HB2 H 1 3.84 0.02 . . . . . . . . . . 4702 1 33 . 5 2 11 11 SER HB3 H 1 3.80 0.02 . . . . . . . . . . 4702 1 34 . 5 2 12 12 THR H H 1 8.15 0.02 . . . . . . . . . . 4702 1 35 . 5 2 12 12 THR HA H 1 3.9 0.02 . . . . . . . . . . 4702 1 36 . 5 2 12 12 THR HB H 1 4.2 0.02 . . . . . . . . . . 4702 1 37 . 5 2 12 12 THR HG21 H 1 1.28 0.02 . . . . . . . . . . 4702 1 38 . 5 2 12 12 THR HG22 H 1 1.28 0.02 . . . . . . . . . . 4702 1 39 . 5 2 12 12 THR HG23 H 1 1.28 0.02 . . . . . . . . . . 4702 1 40 . 5 2 13 13 SER H H 1 8.23 0.02 . . . . . . . . . . 4702 1 41 . 5 2 13 13 SER HA H 1 4.42 0.02 . . . . . . . . . . 4702 1 42 . 5 2 13 13 SER HB2 H 1 3.87 0.02 . . . . . . . . . . 4702 1 43 . 5 2 13 13 SER HB3 H 1 3.81 0.02 . . . . . . . . . . 4702 1 44 . 5 2 14 14 ARG HA H 1 4.3 0.02 . . . . . . . . . . 4702 1 45 . 5 2 14 14 ARG HB2 H 1 1.77 0.02 . . . . . . . . . . 4702 1 46 . 5 2 14 14 ARG HB3 H 1 1.69 0.02 . . . . . . . . . . 4702 1 47 . 5 2 14 14 ARG HG2 H 1 1.53 0.02 . . . . . . . . . . 4702 1 48 . 5 2 14 14 ARG HG3 H 1 1.53 0.02 . . . . . . . . . . 4702 1 49 . 5 2 14 14 ARG HD2 H 1 3.14 0.02 . . . . . . . . . . 4702 1 50 . 5 2 14 14 ARG HD3 H 1 3.14 0.02 . . . . . . . . . . 4702 1 51 . 5 2 15 15 HIS H H 1 8.25 0.02 . . . . . . . . . . 4702 1 52 . 5 2 15 15 HIS HA H 1 4.29 0.02 . . . . . . . . . . 4702 1 53 . 5 2 15 15 HIS HB2 H 1 3.14 0.02 . . . . . . . . . . 4702 1 54 . 5 2 15 15 HIS HB3 H 1 2.97 0.02 . . . . . . . . . . 4702 1 55 . 5 2 16 16 LYS HB2 H 1 1.76 0.02 . . . . . . . . . . 4702 1 56 . 5 2 16 16 LYS HB3 H 1 1.64 0.02 . . . . . . . . . . 4702 1 57 . 5 2 16 16 LYS HG2 H 1 1.39 0.02 . . . . . . . . . . 4702 1 58 . 5 2 16 16 LYS HG3 H 1 1.39 0.02 . . . . . . . . . . 4702 1 59 . 5 2 16 16 LYS HD2 H 1 1.62 0.02 . . . . . . . . . . 4702 1 60 . 5 2 16 16 LYS HD3 H 1 1.62 0.02 . . . . . . . . . . 4702 1 61 . 5 2 16 16 LYS HE2 H 1 2.96 0.02 . . . . . . . . . . 4702 1 62 . 5 2 16 16 LYS HE3 H 1 2.96 0.02 . . . . . . . . . . 4702 1 63 . 5 2 18 18 LEU H H 1 7.85 0.02 . . . . . . . . . . 4702 1 64 . 5 2 18 18 LEU HA H 1 4.25 0.02 . . . . . . . . . . 4702 1 65 . 5 2 18 18 LEU HB2 H 1 1.6 0.02 . . . . . . . . . . 4702 1 66 . 5 2 18 18 LEU HB3 H 1 1.6 0.02 . . . . . . . . . . 4702 1 67 . 5 2 18 18 LEU HG H 1 1.3 0.02 . . . . . . . . . . 4702 1 68 . 5 2 18 18 LEU HD11 H 1 0.85 0.02 . . . . . . . . . . 4702 1 69 . 5 2 18 18 LEU HD12 H 1 0.85 0.02 . . . . . . . . . . 4702 1 70 . 5 2 18 18 LEU HD13 H 1 0.85 0.02 . . . . . . . . . . 4702 1 71 . 5 2 18 18 LEU HD21 H 1 0.78 0.02 . . . . . . . . . . 4702 1 72 . 5 2 18 18 LEU HD22 H 1 0.78 0.02 . . . . . . . . . . 4702 1 73 . 5 2 18 18 LEU HD23 H 1 0.78 0.02 . . . . . . . . . . 4702 1 74 . 5 2 19 19 MET H H 1 8.37 0.02 . . . . . . . . . . 4702 1 75 . 5 2 19 19 MET HA H 1 4.31 0.02 . . . . . . . . . . 4702 1 76 . 5 2 19 19 MET HB2 H 1 2.05 0.02 . . . . . . . . . . 4702 1 77 . 5 2 19 19 MET HB3 H 1 1.95 0.02 . . . . . . . . . . 4702 1 78 . 5 2 19 19 MET HG2 H 1 2.24 0.02 . . . . . . . . . . 4702 1 79 . 5 2 19 19 MET HG3 H 1 2.24 0.02 . . . . . . . . . . 4702 1 80 . 5 2 19 19 MET HE1 H 1 1.6 0.02 . . . . . . . . . . 4702 1 81 . 5 2 19 19 MET HE2 H 1 1.6 0.02 . . . . . . . . . . 4702 1 82 . 5 2 19 19 MET HE3 H 1 1.6 0.02 . . . . . . . . . . 4702 1 83 . 5 2 20 20 PHE H H 1 7.58 0.02 . . . . . . . . . . 4702 1 84 . 5 2 20 20 PHE HA H 1 4.31 0.02 . . . . . . . . . . 4702 1 85 . 5 2 20 20 PHE HB2 H 1 3.13 0.02 . . . . . . . . . . 4702 1 86 . 5 2 20 20 PHE HB3 H 1 3.04 0.02 . . . . . . . . . . 4702 1 87 . 5 2 20 20 PHE HD1 H 1 7.07 0.02 . . . . . . . . . . 4702 1 88 . 5 2 20 20 PHE HD2 H 1 7.07 0.02 . . . . . . . . . . 4702 1 89 . 5 2 20 20 PHE HE1 H 1 7.04 0.02 . . . . . . . . . . 4702 1 90 . 5 2 20 20 PHE HE2 H 1 7.04 0.02 . . . . . . . . . . 4702 1 91 . 5 2 20 20 PHE HZ H 1 7.11 0.02 . . . . . . . . . . 4702 1 92 . 5 2 21 21 LYS H H 1 8.17 0.02 . . . . . . . . . . 4702 1 93 . 5 2 21 21 LYS HA H 1 3.95 0.02 . . . . . . . . . . 4702 1 94 . 5 2 21 21 LYS HB2 H 1 1.78 0.02 . . . . . . . . . . 4702 1 95 . 5 2 21 21 LYS HB3 H 1 1.67 0.02 . . . . . . . . . . 4702 1 96 . 5 2 21 21 LYS HG2 H 1 1.39 0.02 . . . . . . . . . . 4702 1 97 . 5 2 21 21 LYS HG3 H 1 1.31 0.02 . . . . . . . . . . 4702 1 98 . 5 2 21 21 LYS HD2 H 1 1.59 0.02 . . . . . . . . . . 4702 1 99 . 5 2 21 21 LYS HD3 H 1 1.59 0.02 . . . . . . . . . . 4702 1 100 . 5 2 21 21 LYS HE2 H 1 2.96 0.02 . . . . . . . . . . 4702 1 101 . 5 2 21 21 LYS HE3 H 1 2.83 0.02 . . . . . . . . . . 4702 1 102 . 5 2 22 22 THR H H 1 8.16 0.02 . . . . . . . . . . 4702 1 103 . 5 2 22 22 THR HA H 1 4.2 0.02 . . . . . . . . . . 4702 1 104 . 5 2 22 22 THR HB H 1 4.2 0.02 . . . . . . . . . . 4702 1 105 . 5 2 22 22 THR HG21 H 1 1.15 0.02 . . . . . . . . . . 4702 1 106 . 5 2 22 22 THR HG22 H 1 1.15 0.02 . . . . . . . . . . 4702 1 107 . 5 2 22 22 THR HG23 H 1 1.15 0.02 . . . . . . . . . . 4702 1 108 . 5 2 23 23 GLU H H 1 8.17 0.02 . . . . . . . . . . 4702 1 109 . 5 2 23 23 GLU HA H 1 4.41 0.02 . . . . . . . . . . 4702 1 110 . 5 2 23 23 GLU HB2 H 1 2.13 0.02 . . . . . . . . . . 4702 1 111 . 5 2 23 23 GLU HB3 H 1 2.13 0.02 . . . . . . . . . . 4702 1 112 . 5 2 23 23 GLU HG2 H 1 2.42 0.02 . . . . . . . . . . 4702 1 113 . 5 2 23 23 GLU HG3 H 1 2.35 0.02 . . . . . . . . . . 4702 1 stop_ save_