data_18972 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SOLUTION STRUCTURE OF THE SOMATOSTATIN SST3 RECEPTOR ANTAGONIST TAU-CONOTOXIN CnVA ; _BMRB_accession_number 18972 _BMRB_flat_file_name bmr18972.str _Entry_type original _Submission_date 2013-01-24 _Accession_date 2013-01-24 _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 Petrel C. . . 2 Hocking Henry G. . 3 Reynaud M. . . 4 Favreau P. . . 5 Paolini-bertrand M. . . 6 Peigneur S. . . 7 Upert G. . . 8 Tytgat J. . . 9 Gilles N. . . 10 Hartley O. . . 11 Boelens R. . . 12 Stocklin R. . . 13 Servent D. . . 14 Servent R. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 87 "13C chemical shifts" 51 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-07-23 original BMRB . stop_ _Original_release_date 2015-07-23 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Identification, structural and pharmacological characterization of tau-CnVA, a conopeptide that selectively interacts with somatostatin sst3 receptor ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23567999 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Petrel C. . . 2 Hocking Henry G. . 3 Reynaud M. . . 4 Favreau P. . . 5 Paolini-bertrand M. . . 6 Peigneur S. . . 7 Upert G. . . 8 Tytgat J. . . 9 Gilles N. . . 10 Hartley O. . . 11 Boelens R. . . 12 Stocklin R. . . 13 Servent D. . . stop_ _Journal_abbreviation 'Biochem. Pharmacol.' _Journal_volume 85 _Journal_issue 11 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1663 _Page_last 1671 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'SOLUTION STRUCTURE OF THE SOMATOSTATIN SST3 RECEPTOR ANTAGONIST TAU-CONOTOXIN CnVA' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label TAU-CNVA $TAU-CNVA stop_ _System_molecular_weight 1733.0905 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_TAU-CNVA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common TAU-CNVA _Molecular_mass 1717.068 _Mol_thiol_state 'all disulfide bound' _Details 'C-TERMINAL AMIDATION' ############################## # Polymer residue sequence # ############################## _Residue_count 15 _Mol_residue_sequence ; ECCHRQLLCCLRFVX ; loop_ _Residue_seq_code _Residue_label 1 GLU 2 CYS 3 CYS 4 HIS 5 ARG 6 GLN 7 LEU 8 LEU 9 CYS 10 CYS 11 LEU 12 ARG 13 PHE 14 VAL 15 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 PDB 3ZKT 3ZKT . . . . . stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'AMINO GROUP' _BMRB_code NH2 _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 H . 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 HN1 ? ? SING N HN2 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Organ _Details $TAU-CNVA 'Conus consors' 101297 Eukaryota Metazoa Conus consors 'Venom duct' Venom 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 _Details $TAU-CNVA 'chemical synthesis' . . . . . VENOM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '2.3 mmol/l' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TAU-CNVA 2.3 mM '[U-13C; U-15N]' stop_ save_ ############################ # Computer software used # ############################ save_AutoDep _Saveframe_category software _Name AutoDep _Version 4.3 loop_ _Vendor _Address _Electronic_address PDBe . . stop_ loop_ _Task collection stop_ _Details . save_ save_CCPN_Analysis _Saveframe_category software _Name CCPN_Analysis _Version any loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version any loop_ _Vendor _Address _Electronic_address BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE- . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details 'WATER REFINEMENT USING SCRIPTS FROM THE RECOORD STRUCTURE DETERMINATION AND WATER REFINEMENT PROTOCOL' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_Avance-500 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label $sample_1 save_ save_DQF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label $sample_1 save_ save_e-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name e-COSY _Sample_label $sample_1 save_ save_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'pH [3.0], temp [295], pressure [0.0], ionStrength [0.0]' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.0 . mM pH 3.000 . pH pressure 1 . atm temperature 295.000 . K 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 proton ppm 4.811 internal indirect . . . 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 _Saveframe_category assigned_chemical_shifts _Details 'Origin nmrStar file /ebi/msd/pdb_root/Processing/prepare/3zkt/ebi/TCnVA_3.csdep.csh' loop_ _Experiment_label NOESY DQF-COSY e-COSY TOCSY 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 TAU-CNVA _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 GLU HA H 4.049 0.019 1 2 1 1 GLU HB2 H 2.114 0.017 1 3 1 1 GLU HB3 H 2.114 0.017 1 4 1 1 GLU HG2 H 2.430 0.023 1 5 1 1 GLU HG3 H 2.430 0.023 1 6 1 1 GLU CA C 55.181 . 1 7 1 1 GLU CB C 29.254 . 1 8 1 1 GLU CG C 33.523 . 1 9 2 2 CYS H H 8.992 0.002 1 10 2 2 CYS HA H 4.715 0.015 1 11 2 2 CYS HB2 H 3.230 0.022 2 12 2 2 CYS HB3 H 3.160 0.015 2 13 2 2 CYS CA C 56.411 . 1 14 2 2 CYS CB C 43.419 . 1 15 3 3 CYS H H 8.290 0.001 1 16 3 3 CYS HA H 4.461 0.017 1 17 3 3 CYS HB2 H 3.345 0.017 2 18 3 3 CYS HB3 H 3.182 0.018 2 19 3 3 CYS CA C 57.496 . 1 20 3 3 CYS CB C 40.523 0.014 1 21 4 4 HIS H H 8.641 0.003 1 22 4 4 HIS HA H 4.517 0.022 1 23 4 4 HIS HB2 H 3.340 0.02 2 24 4 4 HIS HB3 H 3.282 0.018 2 25 4 4 HIS HD2 H 7.275 0.019 1 26 4 4 HIS HE1 H 8.620 0.023 1 27 4 4 HIS CA C 56.367 . 1 28 4 4 HIS CB C 27.853 0.007 1 29 4 4 HIS CD2 C 120.092 . 1 30 4 4 HIS CE1 C 136.214 . 1 31 5 5 ARG H H 8.159 0.003 1 32 5 5 ARG HA H 4.231 0.013 1 33 5 5 ARG HB2 H 1.900 0.019 2 34 5 5 ARG HB3 H 1.801 0.022 2 35 5 5 ARG HG2 H 1.542 0.017 1 36 5 5 ARG HG3 H 1.542 0.017 1 37 5 5 ARG HD2 H 3.178 0.015 1 38 5 5 ARG HD3 H 3.178 0.015 1 39 5 5 ARG HE H 7.216 0.003 1 40 5 5 ARG CA C 56.624 . 1 41 5 5 ARG CB C 29.836 0.005 1 42 5 5 ARG CG C 27.500 . 1 43 5 5 ARG CD C 43.303 . 1 44 6 6 GLN H H 8.055 0.004 1 45 6 6 GLN HA H 4.335 0.014 1 46 6 6 GLN HB2 H 2.195 0.018 2 47 6 6 GLN HB3 H 2.099 0.015 2 48 6 6 GLN HG2 H 2.383 0.014 1 49 6 6 GLN HG3 H 2.383 0.014 1 50 6 6 GLN HE21 H 7.509 0.001 1 51 6 6 GLN HE22 H 6.877 0.002 1 52 6 6 GLN CA C 55.876 . 1 53 6 6 GLN CB C 29.752 0.001 1 54 6 6 GLN CG C 33.844 . 1 55 7 7 LEU H H 8.384 0.002 1 56 7 7 LEU HA H 4.160 0.015 1 57 7 7 LEU HB2 H 1.742 0.019 2 58 7 7 LEU HB3 H 1.617 0.017 2 59 7 7 LEU HG H 1.635 0.027 1 60 7 7 LEU HD1 H 0.942 0.032 2 61 7 7 LEU HD2 H 0.901 0.027 2 62 7 7 LEU CA C 56.748 . 1 63 7 7 LEU CB C 42.122 0.007 1 64 7 7 LEU CG C 27.129 . 1 65 7 7 LEU CD1 C 24.737 . 2 66 7 7 LEU CD2 C 23.062 . 2 67 8 8 LEU H H 8.164 0.004 1 68 8 8 LEU HA H 4.323 0.013 1 69 8 8 LEU HB2 H 1.740 0.019 2 70 8 8 LEU HB3 H 1.635 0.023 2 71 8 8 LEU HG H 1.674 . 1 72 8 8 LEU HD1 H 0.882 0.024 2 73 8 8 LEU HD2 H 0.932 0.028 2 74 8 8 LEU CA C 54.749 . 1 75 8 8 LEU CB C 41.828 0.004 1 76 8 8 LEU CG C 27.138 . 1 77 8 8 LEU CD1 C 23.318 . 2 78 8 8 LEU CD2 C 25.126 . 2 79 9 9 CYS H H 8.506 0.001 1 80 9 9 CYS HA H 4.692 0.017 1 81 9 9 CYS HB2 H 3.479 0.017 2 82 9 9 CYS HB3 H 2.994 0.017 2 83 9 9 CYS CA C 56.039 . 1 84 9 9 CYS CB C 40.590 0.001 1 85 10 10 CYS H H 8.428 0.002 1 86 10 10 CYS HA H 4.440 0.018 1 87 10 10 CYS HB2 H 3.429 0.022 2 88 10 10 CYS HB3 H 3.234 0.014 2 89 10 10 CYS CA C 57.639 . 1 90 10 10 CYS CB C 40.204 . 1 91 11 11 LEU H H 8.062 0.003 1 92 11 11 LEU HA H 4.269 0.019 1 93 11 11 LEU HB2 H 1.657 0.023 2 94 11 11 LEU HB3 H 1.505 0.021 2 95 11 11 LEU HG H 1.591 0.024 1 96 11 11 LEU HD1 H 0.923 . 2 97 11 11 LEU HD2 H 0.938 0.032 2 98 11 11 LEU CA C 55.689 . 1 99 11 11 LEU CB C 42.359 0.007 1 100 11 11 LEU CG C 27.156 . 1 101 11 11 LEU CD1 C 23.277 . 2 102 11 11 LEU CD2 C 24.873 . 2 103 12 12 ARG H H 8.254 0.002 1 104 12 12 ARG HA H 4.261 0.012 1 105 12 12 ARG HB2 H 1.689 0.018 1 106 12 12 ARG HB3 H 1.689 0.018 1 107 12 12 ARG HG2 H 1.530 0.02 2 108 12 12 ARG HG3 H 1.472 0.015 2 109 12 12 ARG HD2 H 3.137 0.017 1 110 12 12 ARG HD3 H 3.137 0.017 1 111 12 12 ARG HE H 7.151 0.004 1 112 12 12 ARG CA C 55.689 . 1 113 12 12 ARG CB C 30.918 . 1 114 12 12 ARG CG C 27.085 0.001 1 115 12 12 ARG CD C 43.253 . 1 116 13 13 PHE H H 8.317 0.003 1 117 13 13 PHE HA H 4.620 0.019 1 118 13 13 PHE HB2 H 3.045 0.016 1 119 13 13 PHE HB3 H 3.045 0.016 1 120 13 13 PHE HD1 H 7.221 0.003 3 121 13 13 PHE HD2 H 7.221 0.003 3 122 13 13 PHE HE1 H 7.322 0.001 3 123 13 13 PHE HE2 H 7.322 0.001 3 124 13 13 PHE CA C 57.685 . 1 125 13 13 PHE CB C 39.756 . 1 126 13 13 PHE CD1 C 132.241 . 3 127 13 13 PHE CD2 C 132.241 . 3 128 13 13 PHE CE1 C 131.654 . 3 129 13 13 PHE CE2 C 131.654 . 3 130 14 14 VAL H H 8.023 0.008 1 131 14 14 VAL HA H 4.006 0.017 1 132 14 14 VAL HB H 1.979 0.024 1 133 14 14 VAL HG1 H 0.883 0.03 2 134 14 14 VAL HG2 H 0.875 0.023 2 135 14 14 VAL CA C 61.888 . 1 136 14 14 VAL CB C 32.661 . 1 137 14 14 VAL CG1 C 20.982 . 2 138 14 14 VAL CG2 C 20.296 . 2 stop_ save_