data_19202 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMDA RECEPTOR ANTAGONIST, CONANTOKIN BK-B, NMR, 20 STRUCTURE ; _BMRB_accession_number 19202 _BMRB_flat_file_name bmr19202.str _Entry_type original _Submission_date 2013-04-29 _Accession_date 2013-04-29 _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 Curtice K. J. . 2 Platt R. J. . 3 Skalicky J. J. . 4 Horvath M. P. . 5 Twede V. D. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 35 "13C chemical shifts" 23 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-06-05 original author . stop_ _Original_release_date 2014-06-05 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'From molecular phylogeny towards differentiating pharmacology for NMDA receptor subtypes.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24508768 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Platt Randall J. . 2 Curtice Kigen J. . 3 Twede Vernon D. . 4 Watkins Maren . . 5 Gruszczyski Pawe . . 6 Bulaj Grzegorz . . 7 Horvath Martin P. . 8 Olivera Baldomero M. . stop_ _Journal_abbreviation Toxicon _Journal_name_full 'Toxicon : official journal of the International Society on Toxinology' _Journal_volume 81 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 67 _Page_last 79 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'CONANTOKIN BK-B' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'CONANTOKIN BK-B' $CONANTOKIN_BK-B 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_CONANTOKIN_BK-B _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CONANTOKIN_BK-B _Molecular_mass 1156.056 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 10 _Mol_residue_sequence GEXXYSXAIX loop_ _Residue_seq_code _Residue_label 1 GLY 2 GLU 3 CGU 4 CGU 5 TYR 6 SER 7 CGU 8 ALA 9 ILE 10 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_CGU _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common 'GAMMA-CARBOXY-GLUTAMIC ACID' _BMRB_code CGU _PDB_code CGU _Standard_residue_derivative . _Molecular_mass 191.139 _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 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD1 CD1 C . 0 . ? CD2 CD2 C . 0 . ? OE11 OE11 O . 0 . ? OE12 OE12 O . 0 . ? OE21 OE21 O . 0 . ? OE22 OE22 O . 0 . ? H H H . 0 . ? HN2 HN2 H . 0 . ? HA HA H . 0 . ? HXT HXT H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG HG H . 0 . ? HE12 HE12 H . 0 . ? HE22 HE22 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 CA ? ? SING N H ? ? SING N HN2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD1 ? ? SING CG CD2 ? ? SING CG HG ? ? DOUB CD1 OE11 ? ? SING CD1 OE12 ? ? DOUB CD2 OE21 ? ? SING CD2 OE22 ? ? SING OE12 HE12 ? ? SING OE22 HE22 ? ? stop_ save_ 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 $CONANTOKIN_BK-B 'sea snail' 101760 Eukaryota Metazoa Conus bocki 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 $CONANTOKIN_BK-B 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Saveframe_category sample _Sample_type solution _Details '1.1 MM CONANTOKIN BK-B, 10 MM MES, 11 MM CALCIUM CHLORIDE, 90 H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CONANTOKIN_BK-B 1.1 mM 'natural abundance' MES 10 mM 'natural abundance' 'Calcium Chloride' 11 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version . loop_ _Vendor _Address _Electronic_address 'SCHWIETERS, KUSZEWSKI, TJ' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer VARIAN _Model INOVA _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.1 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_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 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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-13C HSQC' stop_ loop_ _Sample_label $sample stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $reference _Mol_system_component_name 'CONANTOKIN BK-B' _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 GLY HA2 H 3.883 . 2 2 1 1 GLY HA3 H 4.063 . 2 3 1 1 GLY CA C 44.492 . 1 4 2 2 GLU HA H 3.959 . 1 5 2 2 GLU HB2 H 2.116 . 2 6 2 2 GLU HB3 H 2.060 . 2 7 2 2 GLU HG2 H 2.370 . 2 8 2 2 GLU HG3 H 2.370 . 2 9 2 2 GLU CA C 60.163 . 1 10 2 2 GLU CB C 30.049 . 1 11 2 2 GLU CG C 36.784 . 1 12 3 3 CGU CA C 58.453 . 1 13 3 3 CGU CB C 31.973 . 1 14 3 3 CGU CG C 56.985 . 1 15 3 3 CGU HA H 4.289 . 1 16 3 3 CGU HB2 H 2.269 . 2 17 3 3 CGU HB3 H 2.198 . 2 18 3 3 CGU HG H 3.215 . 1 19 4 4 CGU CA C 57.547 . 1 20 4 4 CGU CB C 33.581 . 1 21 4 4 CGU CG C 58.832 . 1 22 4 4 CGU HA H 4.171 . 1 23 4 4 CGU HB2 H 2.223 . 2 24 4 4 CGU HB3 H 2.168 . 2 25 4 4 CGU HG H 3.416 . 1 26 5 5 TYR HA H 4.419 . 1 27 5 5 TYR HB2 H 3.144 . 2 28 5 5 TYR HB3 H 3.073 . 2 29 5 5 TYR CA C 60.722 . 1 30 5 5 TYR CB C 38.899 . 1 31 6 6 SER HA H 4.173 . 1 32 6 6 SER CA C 61.198 . 1 33 7 7 CGU CA C 58.080 . 1 34 7 7 CGU CB C 34.336 . 1 35 7 7 CGU CG C 57.183 . 1 36 7 7 CGU HA H 4.158 . 1 37 7 7 CGU HB2 H 2.289 . 2 38 7 7 CGU HB3 H 2.220 . 2 39 7 7 CGU HG H 3.417 . 1 40 8 8 ALA HA H 4.243 . 1 41 8 8 ALA HB H 1.445 . 1 42 8 8 ALA CA C 54.553 . 1 43 8 8 ALA CB C 19.689 . 1 44 9 9 ILE HA H 4.065 . 1 45 9 9 ILE HB H 1.811 . 1 46 9 9 ILE HG12 H 1.386 . 1 47 9 9 ILE HG13 H 1.154 . 1 48 9 9 ILE HG2 H 0.896 . 1 49 9 9 ILE HG2 H 0.838 . 1 50 9 9 ILE HG2 H 0.896 . 1 51 9 9 ILE HD1 H 0.797 . 1 52 9 9 ILE HD1 H 0.844 . 1 53 9 9 ILE HD1 H 0.797 . 1 54 9 9 ILE CA C 62.417 . 1 55 9 9 ILE CB C 39.400 . 1 56 9 9 ILE CG1 C 27.943 . 1 57 9 9 ILE CG2 C 18.189 . 1 58 9 9 ILE CD1 C 13.735 . 1 stop_ save_