data_5575 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of the Tachykinin Peptide Eledoisin ; _BMRB_accession_number 5575 _BMRB_flat_file_name bmr5575.str _Entry_type original _Submission_date 2002-11-05 _Accession_date 2002-11-06 _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 Grace Rani C. . 2 Chandrashekar Indu R. . 3 Cowsik Sudha M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 55 "coupling constants" 9 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-11 update BMRB 'Updating non-standard residue' 2008-03-24 update BMRB . 2003-02-21 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution Structure of the Tachykinin Peptide Eledoisin' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 22411914 _PubMed_ID 12524318 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Grace Rani C. . 2 Chandrashekar Indu R. . 3 Cowsik Sudha M. . stop_ _Journal_abbreviation 'Biophys. J.' _Journal_volume 84 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 655 _Page_last 664 _Year 2003 _Details ; Biophysical Journal Vol:84(1), 2003 ; loop_ _Keyword helix '3 10 helix' 'lipid induced conformation' 'DPC micelles' stop_ save_ ################################## # Molecular system description # ################################## save_system_ELE _Saveframe_category molecular_system _Mol_system_name Eledoisin _Abbreviation_common ELE _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Eledoisin $Eledoisin stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function Vasodialator stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Eledoisin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Tachykinin peptide' _Abbreviation_common ELE _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 11 _Mol_residue_sequence XPSKDAFIGLM loop_ _Residue_seq_code _Residue_label 1 PCA 2 PRO 3 SER 4 LYS 5 ASP 6 ALA 7 PHE 8 ILE 9 GLY 10 LEU 11 MET stop_ _Sequence_homology_query_date 2005-11-24 _Sequence_homology_query_revised_last_date 2003-02-23 save_ ###################### # Polymer residues # ###################### save_chem_comp_PCA _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common 'PYROGLUTAMIC ACID' _BMRB_code PCA _PDB_code PCA _Standard_residue_derivative . _Molecular_mass 129.114 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CD CD C . 0 . ? CG CG C . 0 . ? H H H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HXT HXT H . 0 . ? N N N . 0 . ? O O O . 0 . ? OE OE O . 0 . ? OXT OXT O . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N CD ? ? SING N H ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? DOUB CD OE ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Eledoisin 'musky octopus' 6641 Eukaryota Metazoa Eledone moschata 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 $Eledoisin '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 $Eledoisin 5 mg/mL . H2O 90 % . D2O 10 % . DPC 180 mM [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_DYANA _Saveframe_category software _Name DYANA _Version 1.5 loop_ _Task 'structure solution' stop_ _Details 'Gntert, P., and K. Wurthrich' save_ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 2.8 loop_ _Task processing stop_ _Details BRUKER save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_1 save_ save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.0 0.2 n/a temperature 313 1 K 'ionic strength' 0 . M pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 TSP H 1 'methyl protons' ppm 0.00 external direct spherical external perpendicular 1.0 $entry_citation $entry_citation 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name Eledoisin _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 PCA HA H 4.31 . 1 2 . 1 PCA HB2 H 2.68 . 1 3 . 1 PCA HB3 H 2.52 . 1 4 . 1 PCA HG2 H 2.43 . 1 5 . 1 PCA HG3 H 2.06 . 1 6 . 2 PRO HA H 4.55 . 1 7 . 2 PRO HB2 H 2.39 . 2 8 . 2 PRO HG2 H 2.13 . 1 9 . 2 PRO HG3 H 2.06 . 1 10 . 2 PRO HD2 H 3.85 . 1 11 . 2 PRO HD3 H 3.73 . 1 12 . 3 SER H H 8.25 . 1 13 . 3 SER HA H 4.53 . 1 14 . 3 SER HB2 H 4.08 . 1 15 . 3 SER HB3 H 3.97 . 1 16 . 4 LYS H H 8.57 . 1 17 . 4 LYS HA H 4.27 . 1 18 . 4 LYS HB2 H 1.95 . 1 19 . 4 LYS HB3 H 1.93 . 1 20 . 4 LYS HG2 H 1.56 . 2 21 . 4 LYS HD2 H 1.79 . 2 22 . 4 LYS HE2 H 3.06 . 2 23 . 4 LYS HZ H 8.79 . 1 24 . 5 ASP H H 8.32 . 1 25 . 5 ASP HA H 4.60 . 1 26 . 5 ASP HB2 H 2.86 . 1 27 . 5 ASP HB3 H 2.79 . 1 28 . 6 ALA H H 8.13 . 1 29 . 6 ALA HA H 4.25 . 1 30 . 6 ALA HB H 1.41 . 1 31 . 7 PHE H H 8.04 . 1 32 . 7 PHE HA H 4.51 . 1 33 . 7 PHE HB2 H 3.28 . 1 34 . 7 PHE HB3 H 3.21 . 1 35 . 7 PHE HE2 H 7.32 . 3 36 . 8 ILE H H 7.95 . 1 37 . 8 ILE HA H 3.98 . 1 38 . 8 ILE HB H 2.01 . 1 39 . 8 ILE HG12 H 1.66 . 2 40 . 8 ILE HG2 H 1.33 . 1 41 . 8 ILE HD1 H 0.98 . 1 42 . 9 GLY H H 8.19 . 1 43 . 9 GLY HA2 H 3.98 . 2 44 . 10 LEU H H 7.84 . 1 45 . 10 LEU HA H 4.33 . 1 46 . 10 LEU HB2 H 1.85 . 2 47 . 10 LEU HG H 1.69 . 1 48 . 10 LEU HD1 H 0.98 . 1 49 . 10 LEU HD2 H 1.01 . 1 50 . 11 MET H H 7.88 . 1 51 . 11 MET HA H 4.43 . 1 52 . 11 MET HB2 H 2.19 . 2 53 . 11 MET HG2 H 2.54 . 1 54 . 11 MET HG3 H 2.65 . 1 55 . 11 MET HE H 2.11 . 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constant_set_1 _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Spectrometer_frequency_1H 500 _Mol_system_component_name Eledoisin _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 3 SER H 3 SER HA 6.4 . . . 2 3JHNHA 4 LYS H 4 LYS HA 4.5 . . . 3 3JHNHA 5 ASP H 5 ASP HA 5.3 . . . 4 3JHNHA 6 ALA H 6 ALA HA 5.3 . . . 5 3JHNHA 7 PHE H 7 PHE HA 5.6 . . . 6 3JHNHA 8 ILE H 8 ILE HA 5.3 . . . 7 3JHNHA 9 GLY H 9 GLY HA 4.7 . . . 8 3JHNHA 10 LEU H 10 LEU HA 5.6 . . . 9 3JHNHA 11 MET H 11 MET HA 7.0 . . . stop_ save_