data_25465 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; ConRlBNQO ; _BMRB_accession_number 25465 _BMRB_flat_file_name bmr25465.str _Entry_type original _Submission_date 2015-02-04 _Accession_date 2015-02-04 _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 Yuan Yue . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 91 "13C chemical shifts" 67 "15N chemical shifts" 19 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-02-11 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 N-Methyl-d-aspartate 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 Kunda Shailaja . . 2 Yuan Yue . . 3 Balsara Rashna D. . 4 Zajicek Jaroslav . . 5 Castellino Francis J. . 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 ConRlBNQO _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 2113.162 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 18 _Mol_residue_sequence ; GEXXLAXNQXFARXLANX ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 GLU 3 3 CGU 4 4 CGU 5 5 LEU 6 6 ALA 7 7 CGU 8 8 ASN 9 9 GLN 10 10 CGU 11 11 PHE 12 12 ALA 13 13 ARG 14 14 CGU 15 15 LEU 16 16 ALA 17 17 ASN 18 18 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 $entity 'geography cone' 6491 Eukaryota Metazoa Conus geographus 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 $entity '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 $entity 2.0 mM '[U-100% 13C; U-100% 15N]' HEPES 10 mM '[U-100% 2H]' DSS 0.1 % 'natural abundance' 'magnesium chloride' 40 mM 'natural abundance' 'sodium chloride' 10 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, 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_Procheck _Saveframe_category software _Name Procheck _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski, MacArthur, Smith, Jones, Hutchinson, Morris, Moss and Thornton' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' 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-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_5 _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 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 'methyl 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_ _Software_label $X-PLOR_NIH stop_ loop_ _Experiment_label '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 entity _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 3.9720 0.05 2 2 1 1 GLY HA3 H 4.0370 0.05 2 3 1 1 GLY CA C 43.372 0.20 1 4 2 2 GLU HA H 4.0230 0.05 1 5 2 2 GLU HB2 H 2.1040 0.05 2 6 2 2 GLU HG2 H 2.3850 0.05 1 7 2 2 GLU HG3 H 2.3850 0.05 1 8 2 2 GLU C C 179.31 0.20 1 9 2 2 GLU CA C 60.110 0.20 1 10 2 2 GLU CB C 29.570 0.20 1 11 2 2 GLU CG C 36.510 0.20 1 12 3 3 CGU C C 179.30 0.20 1 13 3 3 CGU CA C 57.355 0.20 1 14 3 3 CGU CB C 30.160 0.20 1 15 3 3 CGU CG C 54.154 0.20 1 16 3 3 CGU H H 9.1420 0.05 1 17 3 3 CGU HA H 4.4640 0.05 1 18 3 3 CGU HB2 H 2.1940 0.05 2 19 3 3 CGU HB3 H 1.8880 0.05 2 20 3 3 CGU HG H 3.5270 0.05 1 21 3 3 CGU N N 121.02 0.30 1 22 4 4 CGU C C 178.71 0.20 1 23 4 4 CGU CA C 59.560 0.20 1 24 4 4 CGU CB C 32.810 0.20 1 25 4 4 CGU CG C 59.850 0.20 1 26 4 4 CGU H H 7.8880 0.05 1 27 4 4 CGU HA H 3.9640 0.05 1 28 4 4 CGU HB2 H 2.4500 0.05 2 29 4 4 CGU HB3 H 2.0730 0.05 2 30 4 4 CGU HG H 3.2390 0.05 1 31 4 4 CGU N N 120.34 0.30 1 32 5 5 LEU H H 7.6430 0.05 1 33 5 5 LEU HA H 4.1330 0.05 1 34 5 5 LEU HB2 H 1.8260 0.05 2 35 5 5 LEU HB3 H 1.6550 0.05 2 36 5 5 LEU HG H 1.7400 0.05 1 37 5 5 LEU HD1 H 0.92900 0.05 2 38 5 5 LEU HD2 H 0.89700 0.05 2 39 5 5 LEU CA C 58.095 0.20 1 40 5 5 LEU CB C 41.406 0.20 1 41 5 5 LEU CG C 26.851 0.20 1 42 5 5 LEU CD1 C 23.652 0.20 2 43 5 5 LEU CD2 C 24.873 0.20 2 44 5 5 LEU N N 119.14 0.30 1 45 6 6 ALA H H 7.9030 0.05 1 46 6 6 ALA HA H 4.1300 0.05 1 47 6 6 ALA HB H 1.5220 0.05 1 48 6 6 ALA C C 181.96 0.20 1 49 6 6 ALA CA C 55.467 0.20 1 50 6 6 ALA CB C 17.932 0.20 1 51 6 6 ALA N N 123.31 0.30 1 52 7 7 CGU C C 181.98 0.20 1 53 7 7 CGU CA C 57.990 0.20 1 54 7 7 CGU CB C 32.080 0.20 1 55 7 7 CGU CG C 53.234 0.20 1 56 7 7 CGU H H 8.5070 0.05 1 57 7 7 CGU HA H 4.2540 0.05 1 58 7 7 CGU HB2 H 2.4080 0.05 2 59 7 7 CGU HB3 H 2.2390 0.05 1 60 7 7 CGU HG H 3.7920 0.05 1 61 7 7 CGU N N 119.73 0.30 1 62 8 8 ASN H H 8.2520 0.05 1 63 8 8 ASN HA H 4.6510 0.05 1 64 8 8 ASN HB2 H 3.0140 0.05 2 65 8 8 ASN HB3 H 2.9310 0.05 2 66 8 8 ASN HD21 H 7.5730 0.05 2 67 8 8 ASN HD22 H 7.0090 0.05 2 68 8 8 ASN C C 180.12 0.20 1 69 8 8 ASN CA C 57.990 0.20 1 70 8 8 ASN CB C 38.490 0.20 1 71 8 8 ASN N N 119.48 0.30 1 72 8 8 ASN ND2 N 111.96 0.30 1 73 9 9 GLN H H 8.5960 0.05 1 74 9 9 GLN HA H 4.1870 0.05 1 75 9 9 GLN HB2 H 2.2950 0.05 2 76 9 9 GLN HB3 H 2.1540 0.05 2 77 9 9 GLN HG2 H 2.5870 0.05 2 78 9 9 GLN HG3 H 2.4580 0.05 2 79 9 9 GLN HE21 H 7.4490 0.05 2 80 9 9 GLN HE22 H 6.8580 0.05 2 81 9 9 GLN C C 178.44 0.20 1 82 9 9 GLN CA C 58.801 0.20 1 83 9 9 GLN CB C 28.469 0.20 1 84 9 9 GLN CG C 34.294 0.20 1 85 9 9 GLN N N 121.31 0.30 1 86 9 9 GLN NE2 N 111.37 0.30 1 87 10 10 CGU C C 178.93 0.20 1 88 10 10 CGU CA C 57.465 0.20 1 89 10 10 CGU CB C 29.710 0.20 1 90 10 10 CGU CG C 53.790 0.20 1 91 10 10 CGU H H 8.1660 0.05 1 92 10 10 CGU HA H 4.6470 0.05 1 93 10 10 CGU HB2 H 2.2160 0.05 2 94 10 10 CGU HB3 H 2.1510 0.05 2 95 10 10 CGU HG H 3.7010 0.05 1 96 10 10 CGU N N 121.34 0.30 1 97 11 11 PHE H H 8.2710 0.05 1 98 11 11 PHE HA H 4.3770 0.05 1 99 11 11 PHE HB2 H 3.3090 0.05 2 100 11 11 PHE HB3 H 3.2230 0.05 2 101 11 11 PHE HD1 H 7.3710 0.05 3 102 11 11 PHE HE1 H 7.3710 0.05 3 103 11 11 PHE HZ H 7.3150 0.05 1 104 11 11 PHE C C 178.16 0.20 1 105 11 11 PHE CA C 60.441 0.20 1 106 11 11 PHE CB C 38.728 0.20 1 107 11 11 PHE CD1 C 131.42 0.20 1 108 11 11 PHE CD2 C 131.42 0.20 1 109 11 11 PHE CE1 C 129.77 0.20 1 110 11 11 PHE CE2 C 129.77 0.20 1 111 11 11 PHE CZ C 131.59 0.20 1 112 11 11 PHE N N 122.48 0.30 1 113 12 12 ALA H H 7.8130 0.05 1 114 12 12 ALA HA H 3.9420 0.05 1 115 12 12 ALA HB H 1.5150 0.05 1 116 12 12 ALA C C 182.62 0.20 1 117 12 12 ALA CA C 55.031 0.20 1 118 12 12 ALA CB C 17.832 0.20 1 119 12 12 ALA N N 119.20 0.30 1 120 13 13 ARG H H 7.9450 0.05 1 121 13 13 ARG HA H 3.9150 0.05 1 122 13 13 ARG HB2 H 1.9520 0.05 2 123 13 13 ARG HB3 H 1.9520 0.05 2 124 13 13 ARG HG2 H 1.6910 0.05 2 125 13 13 ARG HG3 H 1.6910 0.05 2 126 13 13 ARG HD2 H 3.3990 0.05 2 127 13 13 ARG HD3 H 2.9870 0.05 2 128 13 13 ARG C C 179.65 0.20 1 129 13 13 ARG CA C 59.692 0.20 1 130 13 13 ARG CB C 30.320 0.20 1 131 13 13 ARG CG C 27.390 0.20 1 132 13 13 ARG CD C 42.320 0.20 1 133 13 13 ARG N N 121.63 0.30 1 134 14 14 CGU CA C 58.331 0.20 1 135 14 14 CGU CB C 31.880 0.20 1 136 14 14 CGU CG C 53.561 0.20 1 137 14 14 CGU H H 8.3870 0.05 1 138 14 14 CGU HA H 3.9810 0.05 1 139 14 14 CGU HB2 H 2.4960 0.05 2 140 14 14 CGU HB3 H 2.1380 0.05 2 141 14 14 CGU HG H 3.7280 0.05 1 142 14 14 CGU N N 119.06 0.30 1 143 15 15 LEU H H 7.9500 0.05 1 144 15 15 LEU HA H 3.9950 0.05 1 145 15 15 LEU HB2 H 1.5470 0.05 2 146 15 15 LEU HB3 H 1.5470 0.05 2 147 15 15 LEU HG H 1.4710 0.05 1 148 15 15 LEU HD1 H 0.76800 0.05 2 149 15 15 LEU HD2 H 0.67200 0.05 2 150 15 15 LEU C C 180.71 0.20 1 151 15 15 LEU CA C 57.311 0.20 1 152 15 15 LEU CB C 42.111 0.20 1 153 15 15 LEU CG C 26.614 0.20 1 154 15 15 LEU CD1 C 23.504 0.20 1 155 15 15 LEU CD2 C 24.775 0.20 1 156 15 15 LEU N N 119.68 0.30 1 157 16 16 ALA H H 7.6840 0.05 1 158 16 16 ALA HA H 4.1740 0.05 1 159 16 16 ALA HB H 1.4530 0.05 1 160 16 16 ALA C C 178.62 0.20 1 161 16 16 ALA CA C 53.806 0.20 1 162 16 16 ALA CB C 18.506 0.20 1 163 16 16 ALA N N 120.40 0.30 1 164 17 17 ASN H H 7.7630 0.05 1 165 17 17 ASN HA H 4.6840 0.05 1 166 17 17 ASN HB2 H 2.8850 0.05 2 167 17 17 ASN HB3 H 2.7300 0.05 2 168 17 17 ASN HD21 H 7.7070 0.05 2 169 17 17 ASN HD22 H 6.8820 0.05 2 170 17 17 ASN C C 178.61 0.20 1 171 17 17 ASN CA C 53.523 0.20 1 172 17 17 ASN CB C 39.580 0.20 1 173 17 17 ASN N N 116.87 0.30 1 174 17 17 ASN ND2 N 113.39 0.30 1 175 18 18 NH2 HN1 H 7.2340 0.05 2 176 18 18 NH2 HN2 H 7.1970 0.05 2 177 18 18 NH2 N N 106.45 0.30 1 stop_ save_