data_20008 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of L7P Conopressin-T ; _BMRB_accession_number 20008 _BMRB_flat_file_name bmr20008.str _Entry_type original _Submission_date 2008-01-07 _Accession_date 2008-01-07 _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 Daly Norelle L. . 2 Craik David J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 42 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-06-28 update BMRB 'coordinate file not annotated' 2008-07-30 update BMRB 'complete entry citation' 2008-02-22 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 20007 'Con-T, (CYIQNCLRV)' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Conopressin-T from Conus tulipa reveals an antagonist switch in vasopressin-like peptides' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18174156 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dutertre Sebastien . . 2 Croker Daniel . . 3 Daly Norelle L. . 4 Andersson Asa . . 5 Muttenthaler Markus . . 6 Lumsden Natalie G. . 7 Craik David J. . 8 Alewood Paul F. . 9 Guillon Gilles . . 10 Lewis Richard J. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 283 _Journal_issue 11 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 7100 _Page_last 7108 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'L7P Con-T' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'L7P Con-T' $L7P-Con-T 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_L7P-Con-T _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common L7P-Con-T _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 9 _Mol_residue_sequence CYIQNCPRV loop_ _Residue_seq_code _Residue_label 1 CYS 2 TYR 3 ILE 4 GLN 5 ASN 6 CYS 7 PRO 8 ARG 9 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bonds _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name single disulfide 'L7P Con-T' 1 CYS SG 'L7P Con-T' 6 CYS SG stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $L7P-Con-T 'tulip cone' 6495 Eukaryota Metazoa Conus tulipa 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 $L7P-Con-T '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 $L7P-Con-T 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CNSSOLVE _Saveframe_category software _Name CNSSOLVE _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _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 290 . K pH 3 . 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 water H 1 protons ppm 4.85 internal direct . . . 1 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 TOCSY' '2D DQF-COSY' '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 'L7P Con-T' _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 CYS HA H 4.070 0.002 1 2 1 1 CYS HB2 H 3.240 0.081 2 3 1 1 CYS HB3 H 3.102 0.085 2 4 2 2 TYR H H 8.888 0.002 1 5 2 2 TYR HA H 4.588 0.002 1 6 2 2 TYR HB2 H 2.960 0.009 2 7 2 2 TYR HB3 H 2.790 0.007 2 8 2 2 TYR HD1 H 6.998 0.002 3 9 2 2 TYR HD2 H 6.998 0.002 3 10 3 3 ILE H H 7.882 0.002 1 11 3 3 ILE HA H 3.814 0.002 1 12 3 3 ILE HB H 1.710 0.000 1 13 3 3 ILE HG12 H 1.005 0.003 2 14 3 3 ILE HG13 H 1.005 0.003 2 15 3 3 ILE HG2 H 0.668 0.000 1 16 4 4 GLN H H 8.092 0.003 1 17 4 4 GLN HA H 3.920 0.001 1 18 4 4 GLN HB2 H 1.871 0.012 2 19 4 4 GLN HB3 H 1.871 0.012 2 20 4 4 GLN HG2 H 2.203 0.000 2 21 4 4 GLN HG3 H 2.203 0.000 2 22 5 5 ASN H H 8.211 0.003 1 23 5 5 ASN HA H 4.557 0.000 1 24 5 5 ASN HB2 H 2.664 0.007 2 25 5 5 ASN HB3 H 2.664 0.007 2 26 5 5 ASN HD21 H 7.471 0.001 2 27 5 5 ASN HD22 H 6.786 0.000 2 28 6 6 CYS H H 7.980 0.002 1 29 6 6 CYS HA H 4.649 0.001 1 30 6 6 CYS HB2 H 3.048 0.005 2 31 6 6 CYS HB3 H 2.706 0.002 2 32 7 7 PRO HA H 4.234 0.003 1 33 7 7 PRO HB2 H 2.095 0.003 1 34 7 7 PRO HB3 H 1.694 0.000 1 35 7 7 PRO HD2 H 3.597 0.003 2 36 7 7 PRO HD3 H 3.504 0.003 2 37 7 7 PRO HG2 H 1.824 0.003 2 38 7 7 PRO HG3 H 1.824 0.003 1 39 8 8 ARG H H 8.399 0.001 1 40 8 8 ARG HA H 4.127 0.002 1 41 9 9 VAL H H 8.068 0.004 1 42 9 9 VAL HA H 3.898 0.000 1 stop_ save_