data_25491 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of Conantokin Rl-B ; _BMRB_accession_number 25491 _BMRB_flat_file_name bmr25491.str _Entry_type original _Submission_date 2015-02-14 _Accession_date 2015-02-14 _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 Castellino Francis . . 2 Yuan Yue . . 3 Kunda Shailaja . . 4 Zajicek Jaroslav . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 106 "13C chemical shifts" 73 "15N chemical shifts" 17 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-01-20 update BMRB 'update entry citation' 2015-06-15 original author 'original release' stop_ _Original_release_date 2015-06-15 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Hydroxyproline-induced Helical Disruption in Conantokin Rl-B Affects Subunit-selective Antagonistic Activities Toward Ion Channels of NMDA Receptors ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26048991 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Castellino Francis . . 2 Yuan Yue . . 3 Kunda Shailaja . . 4 Zajicek Jaroslav . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 290 _Journal_issue 29 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 18156 _Page_last 18172 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Conantokin Rl-B' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Conantokin Rl-B' $Conantokin_GNQO 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_GNQO _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Conantokin_GNQO _Molecular_mass 2323.415 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 19 _Mol_residue_sequence ; GEXXLQXNQXXLIRXKSNX ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 GLU 3 CGU 4 CGU 5 LEU 6 GLN 7 CGU 8 ASN 9 GLN 10 HYP 11 CGU 12 LEU 13 ILE 14 ARG 15 CGU 16 LYS 17 SER 18 ASN 19 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_HYP _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common 4-HYDROXYPROLINE _BMRB_code HYP _PDB_code HYP _Standard_residue_derivative . _Molecular_mass 131.130 _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 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? OD1 OD1 O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG HG H . 0 . ? HD22 HD22 H . 0 . ? HD23 HD23 H . 0 . ? HD1 HD1 H . 0 . ? HXT HXT 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 CD ? ? SING N H ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG OD1 ? ? SING CG HG ? ? SING CD HD22 ? ? SING CD HD23 ? ? SING OD1 HD1 ? ? SING OXT HXT ? ? 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 _Details $Conantokin_GNQO . 745791 Eukaryota Metazoa Conus rolani 'Asprella clade of venomous cone snails' 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_GNQO 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'CONANTOKIN GNQO 2.0 mM; HEPES 10 mM; Magnesium Chloride 40 mM' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Conantokin_GNQO 2 mM 'natural abundance' HEPES 10 mM '[U-100% 2H]' DSS 0.01 mg/mL 'natural abundance' 'sodium chloride' 10 mM 'natural abundance' 'magnesium chloride' 40 mM 'natural abundance' D2O 5 % '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . 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 800 _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_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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 'ionic strength' 10 . mM pH 7 . pH pressure 1 . atm temperature 298 . 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 DSS H 1 protons ppm 0 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' '2D 1H-15N HSQC' 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 'Conantokin Rl-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 3.9440 . 2 2 1 1 GLY HA3 H 4.0240 . 2 3 1 1 GLY C C 171.36 . 1 4 1 1 GLY CA C 43.483 . 1 5 2 2 GLU H H 7.8260 . 1 6 2 2 GLU HA H 4.0610 . 1 7 2 2 GLU HB2 H 2.0840 . 2 8 2 2 GLU HG2 H 2.3380 . 1 9 2 2 GLU HG3 H 2.3380 . 1 10 2 2 GLU C C 178.72 . 1 11 2 2 GLU CA C 59.617 . 1 12 2 2 GLU CB C 29.649 . 1 13 2 2 GLU CG C 36.298 . 1 14 3 3 CGU C C 178.79 . 1 15 3 3 CGU CA C 57.577 . 1 16 3 3 CGU CB C 30.610 . 1 17 3 3 CGU CG C 54.680 . 1 18 3 3 CGU H H 9.0050 . 1 19 3 3 CGU HA H 4.3580 . 1 20 3 3 CGU HB2 H 2.1870 . 2 21 3 3 CGU HB3 H 1.9500 . 2 22 3 3 CGU HG H 3.4450 . 1 23 3 3 CGU N N 120.28 . 1 24 4 4 CGU C C 177.69 . 1 25 4 4 CGU CA C 58.220 . 1 26 4 4 CGU CB C 32.825 . 1 27 4 4 CGU CG C 59.352 . 1 28 4 4 CGU H H 7.9060 . 1 29 4 4 CGU HA H 3.9770 . 1 30 4 4 CGU HB2 H 2.2930 . 2 31 4 4 CGU HB3 H 2.0790 . 2 32 4 4 CGU HG H 3.2400 . 1 33 4 4 CGU N N 119.75 . 1 34 5 5 LEU H H 7.5810 . 1 35 5 5 LEU HA H 4.1580 . 1 36 5 5 LEU HB2 H 1.8580 . 2 37 5 5 LEU HB3 H 1.5970 . 2 38 5 5 LEU HG H 1.7440 . 1 39 5 5 LEU HD1 H 0.91100 . 2 40 5 5 LEU HD2 H 0.87600 . 2 41 5 5 LEU CA C 57.436 . 1 42 5 5 LEU C C 177.43 . 1 43 5 5 LEU CB C 41.226 . 1 44 5 5 LEU CG C 26.917 . 1 45 5 5 LEU CD1 C 25.139 . 1 46 5 5 LEU CD2 C 23.360 . 1 47 5 5 LEU N N 118.96 . 1 48 6 6 GLN H H 7.8770 . 1 49 6 6 GLN HA H 4.0730 . 1 50 6 6 GLN HB2 H 2.1550 . 2 51 6 6 GLN HG2 H 2.4490 . 2 52 6 6 GLN HG3 H 2.4490 . 2 53 6 6 GLN HE21 H 7.6280 . 2 54 6 6 GLN HE22 H 6.7860 . 2 55 6 6 GLN C C 180.29 . 1 56 6 6 GLN CA C 57.990 . 1 57 6 6 GLN CB C 28.537 . 1 58 6 6 GLN CG C 34.011 . 1 59 6 6 GLN N N 119.67 . 1 60 6 6 GLN NE2 N 112.64 . 1 61 7 7 CGU C C 178.62 . 1 62 7 7 CGU CA C 57.222 . 1 63 7 7 CGU CB C 32.827 . 1 64 7 7 CGU CG C 53.855 . 1 65 7 7 CGU H H 8.1710 . 1 66 7 7 CGU HA H 4.1920 . 1 67 7 7 CGU HB2 H 2.2710 . 1 68 7 7 CGU HB3 H 2.2710 . 1 69 7 7 CGU HG H 3.6580 . 1 70 7 7 CGU N N 118.93 . 1 71 8 8 ASN H H 7.9390 . 1 72 8 8 ASN HA H 4.7120 . 1 73 8 8 ASN HB2 H 2.8950 . 2 74 8 8 ASN HB3 H 2.7770 . 2 75 8 8 ASN HD21 H 7.5800 . 2 76 8 8 ASN HD22 H 6.9940 . 2 77 8 8 ASN C C 177.58 . 1 78 8 8 ASN CA C 53.660 . 1 79 8 8 ASN CB C 39.493 . 1 80 8 8 ASN N N 120.64 . 1 81 8 8 ASN ND2 N 113.17 . 1 82 9 9 GLN H H 7.8290 . 1 83 9 9 GLN HA H 4.3980 . 1 84 9 9 GLN HB2 H 2.1830 . 2 85 9 9 GLN HB3 H 2.1830 . 2 86 9 9 GLN HG2 H 2.5160 . 2 87 9 9 GLN HG3 H 2.5160 . 2 88 9 9 GLN HE21 H 7.4270 . 2 89 9 9 GLN HE22 H 6.8440 . 2 90 9 9 GLN CA C 57.653 . 1 91 9 9 GLN CB C 30.599 . 1 92 9 9 GLN CG C 33.903 . 1 93 9 9 GLN NE2 N 112.03 . 1 94 10 10 HYP CA C 64.215 . 1 95 10 10 HYP CB C 30.115 . 1 96 10 10 HYP CD C 58.172 . 1 97 10 10 HYP HA H 4.4680 . 1 98 10 10 HYP HB2 H 2.3870 . 2 99 10 10 HYP HB3 H 2.1450 . 2 100 10 10 HYP HD22 H 3.8460 . 2 101 10 10 HYP HD23 H 3.9380 . 2 102 10 10 HYP HG H 4.7130 . 1 103 11 11 CGU C C 177.10 . 1 104 11 11 CGU CA C 57.479 . 1 105 11 11 CGU CB C 30.642 . 1 106 11 11 CGU CG C 53.843 . 1 107 11 11 CGU H H 8.4280 . 1 108 11 11 CGU HA H 4.5420 . 1 109 11 11 CGU HB2 H 2.2040 . 2 110 11 11 CGU HB3 H 2.0050 . 2 111 11 11 CGU HG H 3.6666 . 1 112 11 11 CGU N N 120.20 . 1 113 12 12 LEU H H 7.7830 . 1 114 12 12 LEU HA H 4.0650 . 1 115 12 12 LEU HB2 H 1.7950 . 2 116 12 12 LEU HB3 H 1.6050 . 2 117 12 12 LEU HG H 1.6630 . 1 118 12 12 LEU HD1 H 0.93000 . 2 119 12 12 LEU HD2 H 0.90200 . 2 120 12 12 LEU C C 178.78 . 1 121 12 12 LEU CA C 57.987 . 1 122 12 12 LEU CB C 41.647 . 1 123 12 12 LEU CG C 27.196 . 1 124 12 12 LEU CD1 C 25.069 . 2 125 12 12 LEU CD2 C 24.103 . 2 126 12 12 LEU N N 121.87 . 1 127 13 13 ILE H H 7.8140 . 1 128 13 13 ILE HA H 3.6810 . 1 129 13 13 ILE HB H 1.9400 . 1 130 13 13 ILE HG12 H 1.6320 . 2 131 13 13 ILE HG13 H 1.2180 . 2 132 13 13 ILE HG2 H 0.89200 . 2 133 13 13 ILE HD1 H 0.81800 . 2 134 13 13 ILE C C 180.64 . 1 135 13 13 ILE CA C 64.021 . 1 136 13 13 ILE CB C 37.524 . 1 137 13 13 ILE CG1 C 28.759 . 1 138 13 13 ILE CG2 C 17.135 . 1 139 13 13 ILE CD1 C 12.376 . 1 140 13 13 ILE N N 118.46 . 1 141 14 14 ARG H H 7.8130 . 1 142 14 14 ARG HA H 4.2080 . 1 143 14 14 ARG HB2 H 1.9450 . 2 144 14 14 ARG HB3 H 1.9450 . 2 145 14 14 ARG HG2 H 1.6810 . 2 146 14 14 ARG HG3 H 1.6810 . 2 147 14 14 ARG HD2 H 2.9800 . 2 148 14 14 ARG HD3 H 2.9800 . 2 149 14 14 ARG C C 178.61 . 1 150 14 14 ARG CA C 58.205 . 1 151 14 14 ARG CB C 32.530 . 1 152 14 14 ARG CG C 29.263 . 1 153 14 14 ARG CD C 42.190 . 1 154 14 14 ARG N N 117.95 . 1 155 15 15 CGU C C 171.36 . 1 156 15 15 CGU CA C 58.304 . 1 157 15 15 CGU CB C 32.562 . 1 158 15 15 CGU CG C 53.761 . 1 159 15 15 CGU H H 8.4890 . 1 160 15 15 CGU HA H 4.0280 . 1 161 15 15 CGU HB2 H 2.3980 . 2 162 15 15 CGU HB3 H 2.2400 . 2 163 15 15 CGU HG H 3.7540 . 1 164 15 15 CGU N N 118.09 . 1 165 16 16 LYS H H 7.9500 . 1 166 16 16 LYS HA H 3.8760 . 1 167 16 16 LYS HB2 H 1.9210 . 2 168 16 16 LYS HB3 H 1.9210 . 2 169 16 16 LYS HG2 H 1.4570 . 2 170 16 16 LYS HG3 H 1.4570 . 2 171 16 16 LYS HD2 H 1.6810 . 2 172 16 16 LYS HD3 H 1.6810 . 2 173 16 16 LYS C C 178.61 . 1 174 16 16 LYS CA C 59.893 . 1 175 16 16 LYS CB C 30.220 . 1 176 16 16 LYS CG C 27.058 . 1 177 16 16 LYS CD C 29.230 . 1 178 16 16 LYS N N 123.79 . 1 179 17 17 SER H H 7.9490 . 1 180 17 17 SER HA H 4.3950 . 1 181 17 17 SER HB2 H 3.9780 . 2 182 17 17 SER HB3 H 3.9780 . 2 183 17 17 SER C C 174.70 . 1 184 17 17 SER CA C 59.910 . 1 185 17 17 SER CB C 63.635 . 1 186 17 17 SER N N 114.51 . 1 187 18 18 ASN H H 7.7400 . 1 188 18 18 ASN HA H 4.8640 . 1 189 18 18 ASN HB2 H 2.9420 . 2 190 18 18 ASN HB3 H 2.7700 . 2 191 18 18 ASN C C 177.94 . 1 192 18 18 ASN CA C 53.241 . 1 193 18 18 ASN CB C 39.367 . 1 194 19 19 NH2 HN1 H 7.3390 . 2 195 19 19 NH2 HN2 H 7.2160 . 2 196 19 19 NH2 N N 106.72 . 1 stop_ save_