data_5424 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; pKa determinations for P1-Asp OMTKY3 ; _BMRB_accession_number 5424 _BMRB_flat_file_name bmr5424.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_ _Data_type _Data_type_count "pH NMR parameter values" 4 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-03-20 original BMRB . 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" 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)' 5451 'pKa value of AAPD' 5452 'pKa value of AAPE' 5453 'pKa value of AAPK' stop_ _Original_release_date 2002-07-05 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 NMR Ovomucoid pKa stop_ save_ ################################## # Molecular system description # ################################## save_system_OMTKY3 _Saveframe_category molecular_system _Mol_system_name 'P1-Asp OMTKY3' _Abbreviation_common OMTKY3 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'P1-Asp OMTKY3' $OMTKY3 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_OMTKY3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'P1-Asp Turkey Ovomucoid Third Domain' _Abbreviation_common OMTKY3 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 51 _Mol_residue_sequence ; VDCSEYPKPACTDEYRPLCG SDNKTYGNKCNFCNAVVESN GTLTLSHFGKC ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 6 VAL 2 7 ASP 3 8 CYS 4 9 SER 5 10 GLU 6 11 TYR 7 12 PRO 8 13 LYS 9 14 PRO 10 15 ALA 11 16 CYS 12 17 THR 13 18 ASP 14 19 GLU 15 20 TYR 16 21 ARG 17 22 PRO 18 23 LEU 19 24 CYS 20 25 GLY 21 26 SER 22 27 ASP 23 28 ASN 24 29 LYS 25 30 THR 26 31 TYR 27 32 GLY 28 33 ASN 29 34 LYS 30 35 CYS 31 36 ASN 32 37 PHE 33 38 CYS 34 39 ASN 35 40 ALA 36 41 VAL 37 42 VAL 38 43 GLU 39 44 SER 40 45 ASN 41 46 GLY 42 47 THR 43 48 LEU 44 49 THR 45 50 LEU 46 51 SER 47 52 HIS 48 53 PHE 49 54 GLY 50 55 LYS 51 56 CYS stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 1374 'ovomucoid third domain' 74.51 38 100.00 100.00 6.05e-14 BMRB 1375 'ovomucoid third domain' 74.51 38 100.00 100.00 6.05e-14 BMRB 4068 'turkey ovomucoid third domain' 100.00 56 98.04 98.04 2.58e-21 BMRB 42 'ovomucoid third domain' 100.00 56 98.04 98.04 2.58e-21 BMRB 4864 'Ovomucoid Third Domain from Turkey' 100.00 56 98.04 98.04 2.58e-21 BMRB 4865 'Ovomucoid Third Domain from Turkey' 100.00 56 98.04 98.04 2.58e-21 BMRB 507 'ovomucoid third domain' 100.00 56 98.04 98.04 2.58e-21 BMRB 5411 'Turkey Ovomucoid Third Domain' 100.00 51 98.04 98.04 5.38e-21 BMRB 5425 'P1-Glu Turkey Ovomucoid Third Domain' 100.00 51 98.04 100.00 1.59e-21 BMRB 5426 'P1-Gly Turkey Ovomucoid Third Domain' 100.00 51 98.04 98.04 3.54e-21 BMRB 5427 'P1-Ala Turkey Ovomucoid Third Domain' 100.00 51 98.04 98.04 3.29e-21 BMRB 5428 'P1-His Turkey Ovomucoid Third Domain' 100.00 51 98.04 98.04 3.26e-21 BMRB 5429 'P1-Lys Turkey Ovomucoid Third Domain' 100.00 51 98.04 98.04 2.74e-21 BMRB 5448 'Turkey Ovomucoid Third Domain' 100.00 51 98.04 98.04 5.38e-21 BMRB 5469 'ovomucoid third domain from silver pheasant' 100.00 54 98.04 98.04 2.54e-21 BMRB 5518 'Ovomucoid Third Domain from Turkey' 100.00 56 98.04 98.04 2.58e-21 BMRB 5520 'Ovomucoid Third Domain from Turkey' 74.51 38 100.00 100.00 6.05e-14 PDB 1CHO ; Crystal And Molecular Structures Of The Complex Of Alpha- Chymotrypsin With Its Inhibitor Turkey Ovomucoid Third Domain At 1.8 Angstroms Resolution ; 100.00 56 98.04 98.04 2.58e-21 PDB 1CSO 'Crystal Structure Of The Omtky3 P1 Variant Omtky3-Ile18i In Complex With Sgpb' 100.00 51 98.04 98.04 4.26e-21 PDB 1CT0 'Crystal Structure Of The Omtky3 P1 Variant Omtky3-Ser18i In Complex With Sgpb' 100.00 51 98.04 98.04 2.28e-21 PDB 1CT2 'Crystal Structure Of The Omtky3 P1 Variant Omtky3-Thr18i In Complex With Sgpb' 100.00 51 98.04 98.04 3.10e-21 PDB 1CT4 'Crystal Structure Of The Omtky3 P1 Variant Omtky3-Val18i In Complex With Sgpb' 100.00 51 98.04 98.04 4.67e-21 PDB 1DS2 'Crystal Structure Of Sgpb:omtky3-Coo-Leu18i' 100.00 51 98.04 98.04 3.37e-21 PDB 1HJA 'Lys 18 Variant Of Turkey Ovomucoid Inhibitor Third Domain Complexed With Alpha-Chymotrypsin' 100.00 51 98.04 98.04 2.74e-21 PDB 1IY5 'Solution Structure Of Wild Type Omsvp3' 100.00 54 98.04 98.04 2.54e-21 PDB 1OMT ; Solution Structure Of Ovomucoid (Third Domain) From Domestic Turkey (298k, Ph 4.1) (Nmr, 50 Structures) (Standard Noesy Analysis) ; 100.00 56 98.04 98.04 2.58e-21 PDB 1OMU ; Solution Structure Of Ovomucoid (Third Domain) From Domestic Turkey (298k, Ph 4.1) (Nmr, 50 Structures) (Refined Model Using Network Editing Analysis) ; 100.00 56 98.04 98.04 2.58e-21 PDB 1PPF ; X-Ray Crystal Structure Of The Complex Of Human Leukocyte Elastase (Pmn Elastase) And The Third Domain Of The Turkey Ovomucoid Inhibitor ; 100.00 56 98.04 98.04 2.58e-21 PDB 1R0R ; 1.1 Angstrom Resolution Structure Of The Complex Between The Protein Inhibitor, Omtky3, And The Serine Protease, Subtilisin Carlsberg ; 100.00 51 98.04 98.04 5.38e-21 PDB 1SGD 'Asp 18 Variant Of Turkey Ovomucoid Inhibitor Third Domain Complexed With Streptomyces Griseus Proteinase B At Ph 6.5' 100.00 51 100.00 100.00 6.30e-22 PDB 1SGE 'Glu 18 Variant Of Turkey Ovomucoid Inhibitor Third Domain Complexed With Streptomyces Griseus Proteinase B At Ph 6.5' 100.00 51 98.04 100.00 1.59e-21 PDB 1SGN 'Asn 18 Variant Of Turkey Ovomucoid Inhibitor Third Domain Complexed With Streptomyces Griseus Proteinase B' 100.00 51 98.04 100.00 2.09e-21 PDB 1SGP 'Ala 18 Variant Of Turkey Ovomucoid Inhibitor Third Domain Complexed With Streptomyces Griseus Proteinase B' 100.00 51 98.04 98.04 3.29e-21 PDB 1SGQ 'Gly 18 Variant Of Turkey Ovomucoid Inhibitor Third Domain Complexed With Streptomyces Griseus Proteinase B' 100.00 51 98.04 98.04 3.54e-21 PDB 1SGR 'Leu 18 Variant Of Turkey Ovomucoid Inhibitor Third Domain Complexed With Streptomyces Griseus Proteinase B' 100.00 51 98.04 98.04 5.38e-21 PDB 1SGY 'Tyr 18 Variant Of Turkey Ovomucoid Inhibitor Third Domain Complexed With Streptomyces Griseus Proteinase B At Ph 6.5' 100.00 51 98.04 98.04 6.04e-21 PDB 1TUR 'Solution Structure Of Turkey Ovomucoid Third Domain As Determined From Nuclear Magnetic Resonance Data' 100.00 56 98.04 98.04 2.58e-21 PDB 1TUS ; Solution Structure Of Reactive-Site Hydrolyzed Turkey Ovomucoid Third Domain By Nuclear Magnetic Resonance And Distance Geometry Methods ; 100.00 56 98.04 98.04 2.58e-21 PDB 2GKR 'Crystal Structure Of The N-Terminally Truncated Omtky3- Del(1-5)' 100.00 51 98.04 98.04 5.38e-21 PDB 2NU0 'Molecular Structures Of The Complexes Of Sgpb With Omtky3 Aromatic P1 Variants Trp18i, His18i, Phe18i, And Tyr18i' 100.00 51 98.04 98.04 4.78e-21 PDB 2NU1 'Molecular Structures Of The Complexes Of Sgpb With Omtky3 Aromatic P1 Variants Trp18i, His18i, Phe18i And Tyr18i' 100.00 51 98.04 98.04 3.26e-21 PDB 2NU2 ; Accommodation Of Positively-Charged Residues In A Hydrophobic Specificity Pocket: Crystal Structures Of Sgpb In Complex With Omtky3 Variants Lys18i And Arg18i ; 100.00 51 98.04 98.04 3.02e-21 PDB 2NU3 ; Accommodation Of Positively-Charged Residues In A Hydrophobic Specificity Pocket: Crystal Structures Of Sgpb In Complex With Omtky3 Variants Lys18i And Arg18i ; 100.00 51 98.04 98.04 2.74e-21 PDB 2NU4 ; Accommodation Of Positively-Charged Residues In A Hydrophobic Specificity Pocket: Crystal Structures Of Sgpb In Complex With Omtky3 Variants Lys18i And Arg18i ; 100.00 51 98.04 98.04 2.74e-21 PDB 2OVO 'The Crystal And Molecular Structure Of The Third Domain Of Silver Pheasant Ovomucoid (Omsvp3)' 100.00 56 98.04 98.04 1.91e-21 PDB 2SGD 'Asp 18 Variant Of Turkey Ovomucoid Inhibitor Third Domain Complexed With Streptomyces Griseus Proteinase B At Ph 10.7' 100.00 51 100.00 100.00 6.30e-22 PDB 2SGE 'Glu 18 Variant Of Turkey Ovomucoid Inhibitor Third Domain Complexed With Streptomyces Griseus Proteinase B At Ph 10.7' 100.00 51 98.04 100.00 1.59e-21 PDB 2SGF 'Phe 18 Variant Of Turkey Ovomucoid Inhibitor Third Domain Complexed With Streptomyces Griseus Proteinase B' 100.00 51 98.04 98.04 5.99e-21 PDB 2SGP 'Pro 18 Variant Of Turkey Ovomucoid Inhibitor Third Domain Complexed With Streptomyces Griseus Proteinase B At Ph 6.5' 100.00 51 98.04 98.04 4.15e-21 PDB 2SGQ 'Gln 18 Variant Of Turkey Ovomucoid Inhibitor Third Domain Complexed With Streptomyces Griseus Proteinase B At Ph 6.5' 100.00 51 98.04 98.04 2.06e-21 PDB 3SGB ; Structure Of The Complex Of Streptomyces Griseus Protease B And The Third Domain Of The Turkey Ovomucoid Inhibitor At 1.8 Angstroms Resolution ; 100.00 56 98.04 98.04 2.58e-21 PDB 3SGQ 'Gln 18 Variant Of Turkey Ovomucoid Inhibitor Third Domain Complexed With Streptomyces Griseus Proteinase B At Ph 10.7' 100.00 51 98.04 98.04 2.06e-21 PDB 4OVO ; Refined X-Ray Crystal Structures Of The Reactive Site Modified Ovomucoid Inhibitor Third Domains From Silver Pheasant (Omsvp3(Asterisk)) And From Japanese Quail (Omjpq3(Asterisk)) ; 100.00 56 98.04 98.04 2.11e-21 PIR A31445 'ovomucoid, third domain - ruffed grouse (fragment)' 100.00 56 98.04 98.04 1.91e-21 PIR B61588 'ovomucoid (PSTI-type proteinase inhibitor), third domain - white-tailed ptarmigan' 100.00 56 98.04 98.04 1.91e-21 PIR C31438 'ovomucoid, third domain - cheer pheasant (fragment)' 100.00 56 98.04 98.04 1.91e-21 PIR E31437 'ovomucoid, third domain - silver pheasant (fragment)' 100.00 56 98.04 98.04 1.91e-21 PIR E31442 'ovomucoid, third domain - koklass pheasant (fragment)' 100.00 56 98.04 98.04 1.91e-21 SWISS-PROT P52245 Ovomucoid 100.00 56 98.04 98.04 2.58e-21 SWISS-PROT P67944 Ovomucoid 100.00 56 98.04 98.04 1.91e-21 SWISS-PROT P67945 Ovomucoid 100.00 56 98.04 98.04 1.91e-21 SWISS-PROT P67946 Ovomucoid 100.00 56 98.04 98.04 1.91e-21 SWISS-PROT P67947 Ovomucoid 100.00 56 98.04 98.04 1.91e-21 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $OMTKY3 Turkey 9103 Eukaryota Metazoa Meleagris gallopavo 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 $OMTKY3 'recombinant technology' . . . . . 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 $OMTKY3 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 . save_ ####################### # Sample conditions # ####################### save_conditions_set_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH . 0.02 n/a temperature 298 1 K 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 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 stop_ save_ save_pKa_OMTKY3_wt _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_OMTKY3_wt _Details . _Text_data_format . _Text_data . save_