data_5451 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; pKa determinations for AAPD ; _BMRB_accession_number 5451 _BMRB_flat_file_name bmr5451.str _Entry_type original _Submission_date 2002-07-04 _Accession_date 2002-07-05 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Song Jikui . . 2 Laskowski Michael . Jr. 3 Qasim Mohammad A. . 4 Markley John L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count 'pKa_value_data_set' 1 pH_NMR_param_list 1 stop_ loop_ _Data_type _Data_type_count "pH NMR parameter values" 1 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-03-20 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 4864 'Chemical shifts of OMTKY3.' 5411 'pKa value of OMTKY3' 5412 'pKa value of P2'-Lys OMTKY3' 5413 'pKa value of P2'-His OMTKY3' 5414 'pKa value of P2'-GLU OMTKY3' 5415 'pKa value of P2'-Asp OMTKY3' 5416 'pKa value of P3'-Ala OMTKY3' 5417 'pKa value of P3'-Asp OMTKY3' 5418 'pKa value of P3'-Glu OMTKY3' 5419 'pKa value of P3'-His OMTKY3' 5420 'pKa value of P3'-Lys OMTKY3' 5421 'pKa value of P1'-Asp OMTKY3' 5422 'pKa value of P1'-His OMTKY3' 5423 'pKa value of P1'-Lys OMTKY3' 5424 'pKa value of P1-Asp OMTKY3' 5425 'pKa value of P1-Glu OMTKY3' 5426 'pKa value of P1-Gly OMTKY3' 5427 'pKa value of P1-Ala OMTKY3' 5428 'pKa value of P1-His OMTKY3' 5429 'pKa value of P1-Lys OMTKY3' 5430 'pKa value of P2-Asp OMTKY3' 5431 'pKa value of P2-Glu OMTKY3' 5432 'pKa value of P2-Val OMTKY3' 5433 'pKa value of P2-His OMTKY3' 5434 'pKa value of P2-Lys OMTKY3' 5435 'pKa value of P4-Asp OMTKY3' 5436 'pKa value of P4-Glu OMTKY3' 5437 'pKa value of P4-His OMTKY3' 5438 'pKa value of P4-Lys OMTKY3' 5439 'pKa value of P4-Asp OMTKY3 (no salt added)' 5440 'pKa value of P5-Asp OMTKY3' 5441 'pKa value of P5-Glu OMTKY3' 5442 'pKa value of P5-His OMTKY3' 5443 'pKa value of P6-Asp OMTKY3' 5444 'pKa value of P6-Glu OMTKY3' 5445 'pKa value of P6-His OMTKY3' 5446 'pKa value of P2-Val,P3'-Ala OMTKY3' 5447 'pKa value of P8-Phe,P6-Asp OMTKY3' 5448 'pKa value of OMTKY3 (no salt added)' 5449 'pKa value of P5-His OMTKY3 (no salt added)' 5450 'pKa value of P4-Glu OMTKY3 (no salt added)' 5452 'pKa value of AAPE' 5453 'pKa value of AAPK' stop_ _Original_release_date 2003-03-20 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR Determination of pKa Values for Asp, Glu, His, and Lys Mutants at Each Variable Contiguous Enzyme-inhibitor Contact Position of the Turkey Ovomucoid Third Domain ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 22515402 _PubMed_ID 12627950 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Song Jikui . . 2 Laskowski Michael . Jr. 3 Qasim Mohammad A. . 4 Markley John L. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 42 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2847 _Page_last 2856 _Year 2003 _Details . loop_ _Keyword Ovomucoid NMR pKa stop_ save_ ################################## # Molecular system description # ################################## save_system_AAPD _Saveframe_category molecular_system _Mol_system_name AAPD _Abbreviation_common AAPD _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label AAPD $AAPD stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_AAPD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Suc-PPAD-pna _Abbreviation_common AAPD _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 4 _Mol_residue_sequence AAPD loop_ _Residue_seq_code _Residue_label 1 ALA 2 ALA 3 PRO 4 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $AAPD . . . . . . 'Not applicable.' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $AAPD 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $AAPD 2 mM . KCl 100 mM . DSS 0.4 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_one _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label $sample_1 save_ save_nmr_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name 'TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_set_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH . 0.02 n/a temperature 298 1 K 'ionic strength' 100 . mM stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation stop_ save_ save_pKa_AAPD _Saveframe_category pKa_value_data_set _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_set_1 _Expt_observed_parameter 'chemical shift' _Text_data_format . _Text_data . save_ save_pKa_chemical_shifts _Saveframe_category pH_NMR_parameter_list _pKa_value_data_set_label $pKa_AAPD _Details . _Text_data_format . _Text_data . save_