data_20056 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; LSEAL penta-peptide Calpain inhibitor ; _BMRB_accession_number 20056 _BMRB_flat_file_name bmr20056.str _Entry_type new _Submission_date 2008-11-26 _Accession_date 2008-11-26 _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 Deshmukh Lalit . . 2 Wu Liping . . 3 Guttmann Rodney P. . 4 Vinogradova Olga . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 27 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-02-06 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR structural characterization of the penta-peptide Calpain inhibitor' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19059407 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Deshmukh Lalit . . 2 Wu Liping . . 3 Guttmann Rodney . . 4 Vinogradova Olga . . stop_ _Journal_abbreviation 'FEBS Lett.' _Journal_name_full 'FEBS Letters' _Journal_volume 583 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 135 _Page_last 140 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'LSEAL-CaMLD complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label LSEAL $LSEAL_penta-peptide stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_LSEAL_penta-peptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common LSEAL_penta-peptide _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 5 _Mol_residue_sequence LSEAL loop_ _Residue_seq_code _Residue_label 1 LEU 2 SER 3 GLU 4 ALA 5 LEU 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 $LSEAL_penta-peptide . . . . . . 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 $LSEAL_penta-peptide '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 $LSEAL_penta-peptide 1.6 mM 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'Calcium Chloride' 0.5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version 2.20 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details cryo-probe save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 288 . K pH 6.5 . pH stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_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 internal direct . . . 1.0 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name LSEAL _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 LEU H H 8.3280 0.01 1 2 1 1 LEU HA H 4.2700 0.01 1 3 1 1 LEU HB2 H 1.5720 0.01 2 4 1 1 LEU HB3 H 1.5720 0.01 2 5 1 1 LEU HD1 H 0.8810 0.01 2 6 1 1 LEU HD2 H 0.8810 0.01 2 7 1 1 LEU HG H 1.5720 0.01 1 8 2 2 SER H H 8.3950 0.01 1 9 2 2 SER HA H 4.3780 0.01 1 10 2 2 SER HB2 H 3.8230 0.01 2 11 2 2 SER HB3 H 3.8230 0.01 2 12 3 3 GLU H H 8.4850 0.01 1 13 3 3 GLU HA H 4.2020 0.01 1 14 3 3 GLU HB2 H 2.0140 0.01 2 15 3 3 GLU HB3 H 1.9050 0.01 2 16 3 3 GLU HG2 H 2.2290 0.01 2 17 3 3 GLU HG3 H 2.2290 0.01 2 18 4 4 ALA H H 8.2740 0.01 1 19 4 4 ALA HA H 4.2160 0.01 1 20 4 4 ALA HB H 1.3490 0.01 1 21 5 5 LEU H H 8.1240 0.01 1 22 5 5 LEU HA H 4.2290 0.01 1 23 5 5 LEU HB2 H 1.6450 0.01 2 24 5 5 LEU HB3 H 1.6450 0.01 2 25 5 5 LEU HD1 H 0.8420 0.01 2 26 5 5 LEU HD2 H 0.8900 0.01 2 27 5 5 LEU HG H 1.5620 0.01 1 stop_ save_