data_5445
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
pKa determinations for P6-His OMTKY3
;
_BMRB_accession_number 5445
_BMRB_flat_file_name bmr5445.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" 5
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"
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'
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 'P6-His OMTKY3'
_Abbreviation_common OMTKY3
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'P6-His 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 'P6-His 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
;
VDCSEYPHPACTLDYRPLCG
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 HIS 9 14 PRO 10 15 ALA
11 16 CYS 12 17 THR 13 18 LEU 14 19 ASP 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 5421 "P1'-Asp Turkey Ovomucoid Third Domain" 100.00 51 98.04 98.04 2.47e-21
BMRB 5443 'P6-Asp Turkey Ovomucoid Third Domain' 100.00 51 98.04 98.04 3.05e-21
BMRB 5444 'P6-Glu Turkey Ovomucoid Third Domain' 100.00 51 98.04 98.04 2.09e-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 $sample_1
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_
_Experiment_label
$TOCSY_1
stop_
loop_
_Sample_label
$sample_1
$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_