data_25490 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of Conantokin Rl-B ; _BMRB_accession_number 25490 _BMRB_flat_file_name bmr25490.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" 97 "13C chemical shifts" 74 "15N chemical shifts" 18 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' $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 Conantokin_Rl-B _Molecular_mass 2184.304 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 19 _Mol_residue_sequence ; GEXXLAXKAXXFARXLANX ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 GLU 3 CGU 4 CGU 5 LEU 6 ALA 7 CGU 8 LYS 9 ALA 10 HYP 11 CGU 12 PHE 13 ALA 14 ARG 15 CGU 16 LEU 17 ALA 18 ASN 19 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### 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 $entity gastropods 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 $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 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]' H2O 95 % '[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_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'peak picking' 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_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 3.9600 0.05 2 2 1 1 GLY HA3 H 4.0400 0.05 2 3 1 1 GLY C C 171.32 0.2 1 4 1 1 GLY CA C 43.391 0.2 1 5 2 2 GLU H H 9.0590 0.05 1 6 2 2 GLU HA H 4.0250 0.05 1 7 2 2 GLU HB2 H 2.1010 0.05 2 8 2 2 GLU HG2 H 2.3910 0.05 2 9 2 2 GLU HG3 H 2.3600 0.05 2 10 2 2 GLU C C 179.40 0.2 1 11 2 2 GLU CA C 60.006 0.2 1 12 2 2 GLU CB C 29.592 0.2 1 13 2 2 GLU CG C 36.401 0.2 1 14 2 2 GLU N N 121.79 0.3 1 15 3 3 CGU C C 179.27 0.2 1 16 3 3 CGU CA C 57.517 0.2 1 17 3 3 CGU CB C 30.120 0.2 1 18 3 3 CGU CG C 54.306 0.2 1 19 3 3 CGU H H 9.1470 0.05 1 20 3 3 CGU HA H 4.4310 0.05 1 21 3 3 CGU HB2 H 2.1880 0.05 2 22 3 3 CGU HB3 H 1.9030 0.05 2 23 3 3 CGU HG H 3.5220 0.05 1 24 3 3 CGU N N 121.19 0.3 1 25 4 4 CGU C C 179.71 0.2 1 26 4 4 CGU CA C 59.422 0.2 1 27 4 4 CGU CB C 33.082 0.2 1 28 4 4 CGU CG C 59.888 0.2 1 29 4 4 CGU H H 7.8870 0.05 1 30 4 4 CGU HA H 3.9660 0.05 1 31 4 4 CGU HB2 H 2.4480 0.05 2 32 4 4 CGU HB3 H 2.0540 0.05 2 33 4 4 CGU HG H 3.2400 0.05 1 34 4 4 CGU N N 119.61 0.3 1 35 5 5 LEU H H 7.5060 0.05 1 36 5 5 LEU HA H 4.1110 0.05 1 37 5 5 LEU HB2 H 1.5700 0.05 2 38 5 5 LEU HB3 H 1.5700 0.05 2 39 5 5 LEU HG H 1.7820 0.05 1 40 5 5 LEU HD1 H 0.88000 0.05 2 41 5 5 LEU HD2 H 0.90600 0.05 2 42 5 5 LEU C C 179.81 0.2 1 43 5 5 LEU CA C 57.402 0.2 1 44 5 5 LEU CB C 42.072 0.2 1 45 5 5 LEU CG C 26.892 0.2 1 46 5 5 LEU CD1 C 23.262 0.2 2 47 5 5 LEU CD2 C 25.112 0.2 2 48 5 5 LEU N N 118.46 0.3 1 49 6 6 ALA H H 7.9450 0.05 1 50 6 6 ALA HA H 4.1250 0.05 1 51 6 6 ALA HB H 1.4980 0.05 1 52 6 6 ALA C C 181.54 0.2 1 53 6 6 ALA CA C 55.162 0.2 1 54 6 6 ALA CB C 17.902 0.2 1 55 6 6 ALA N N 123.95 0.3 1 56 7 7 CGU C C 181.59 0.2 1 57 7 7 CGU CA C 57.552 0.2 1 58 7 7 CGU CB C 32.639 0.2 1 59 7 7 CGU CG C 54.150 0.2 1 60 7 7 CGU H H 8.1630 0.05 1 61 7 7 CGU HA H 4.1500 0.05 1 62 7 7 CGU HB2 H 2.3330 0.05 2 63 7 7 CGU HB3 H 2.3020 0.05 2 64 7 7 CGU HG H 3.7570 0.05 1 65 7 7 CGU N N 117.56 0.3 1 66 8 8 LYS H H 7.3690 0.05 1 67 8 8 LYS HA H 4.3570 0.05 1 68 8 8 LYS HB2 H 1.6310 0.05 2 69 8 8 LYS HB3 H 1.5940 0.05 2 70 8 8 LYS HG2 H 1.5400 0.05 2 71 8 8 LYS HG3 H 1.4400 0.05 2 72 8 8 LYS HD2 H 1.6880 0.05 2 73 8 8 LYS HD3 H 1.6010 0.05 2 74 8 8 LYS HE2 H 2.8960 0.05 2 75 8 8 LYS HE3 H 2.8960 0.05 2 76 8 8 LYS CA C 56.030 0.2 1 77 8 8 LYS CB C 28.922 0.2 1 78 8 8 LYS CG C 25.242 0.2 1 79 8 8 LYS CD C 33.372 0.2 1 80 8 8 LYS CE C 42.156 0.2 1 81 8 8 LYS N N 116.82 0.3 1 82 9 9 ALA H H 7.6170 0.05 1 83 9 9 ALA HA H 4.4240 0.05 1 84 9 9 ALA HB H 1.6100 0.05 1 85 9 9 ALA C C 177.42 0.2 1 86 9 9 ALA CA C 55.981 0.2 1 87 9 9 ALA CB C 16.593 0.2 1 88 9 9 ALA N N 122.64 0.3 1 89 10 10 HYP CA C 64.381 0.2 1 90 10 10 HYP CB C 38.658 0.2 1 91 10 10 HYP CD C 58.292 0.2 1 92 10 10 HYP HA H 4.5680 0.05 1 93 10 10 HYP HB2 H 2.3900 0.05 2 94 10 10 HYP HB3 H 2.1390 0.05 2 95 10 10 HYP HD22 H 3.7850 0.05 2 96 10 10 HYP HD23 H 3.8510 0.05 2 97 10 10 HYP HG H 4.7010 0.05 1 98 11 11 CGU C C 179.90 0.2 1 99 11 11 CGU CA C 57.350 0.2 1 100 11 11 CGU CB C 30.112 0.2 1 101 11 11 CGU CG C 53.836 0.2 1 102 11 11 CGU H H 7.9610 0.05 1 103 11 11 CGU HA H 4.5910 0.05 1 104 11 11 CGU HB2 H 2.1710 0.05 2 105 11 11 CGU HB3 H 2.0100 0.05 2 106 11 11 CGU HG H 3.6350 0.05 1 107 11 11 CGU N N 120.25 0.3 1 108 12 12 PHE H H 8.3220 0.05 1 109 12 12 PHE HA H 4.5030 0.05 1 110 12 12 PHE HB2 H 3.2260 0.05 2 111 12 12 PHE HB3 H 3.1870 0.05 2 112 12 12 PHE HD1 H 7.3210 0.05 3 113 12 12 PHE HE1 H 7.3840 0.05 3 114 12 12 PHE HZ H 7.2990 0.05 1 115 12 12 PHE C C 179.70 0.2 1 116 12 12 PHE CA C 59.370 0.2 1 117 12 12 PHE CB C 38.122 0.2 1 118 12 12 PHE CD1 C 124.41 0.2 1 119 12 12 PHE CD2 C 124.41 0.2 1 120 12 12 PHE CE1 C 131.58 0.2 1 121 12 12 PHE CE2 C 131.58 0.2 1 122 12 12 PHE CZ C 129.84 0.2 1 123 12 12 PHE N N 121.60 0.3 1 124 13 13 ALA H H 7.8930 0.05 1 125 13 13 ALA HA H 4.0780 0.05 1 126 13 13 ALA HB H 1.5050 0.05 1 127 13 13 ALA C C 180.61 0.2 1 128 13 13 ALA CA C 54.872 0.2 1 129 13 13 ALA CB C 17.882 0.2 1 130 13 13 ALA N N 119.95 0.3 1 131 14 14 ARG H H 7.8670 0.05 1 132 14 14 ARG HA H 3.9390 0.05 1 133 14 14 ARG HB2 H 1.9600 0.05 2 134 14 14 ARG HB3 H 1.9220 0.05 2 135 14 14 ARG HG2 H 1.6930 0.05 2 136 14 14 ARG HG3 H 1.4570 0.05 2 137 14 14 ARG HD2 H 3.0030 0.05 2 138 14 14 ARG HD3 H 3.0030 0.05 2 139 14 14 ARG C C 179.75 0.2 1 140 14 14 ARG CA C 59.520 0.2 1 141 14 14 ARG CB C 30.362 0.2 1 142 14 14 ARG CG C 27.244 0.2 1 143 14 14 ARG CD C 42.572 0.2 1 144 14 14 ARG N N 122.07 0.3 1 145 15 15 CGU C C 179.44 0.2 1 146 15 15 CGU CA C 58.272 0.2 1 147 15 15 CGU CB C 32.099 0.2 1 148 15 15 CGU CG C 53.642 0.2 1 149 15 15 CGU H H 8.4450 0.05 1 150 15 15 CGU HA H 4.0140 0.05 1 151 15 15 CGU HB2 H 2.4910 0.05 2 152 15 15 CGU HB3 H 2.2100 0.05 2 153 15 15 CGU HG H 3.7260 0.05 1 154 15 15 CGU N N 118.71 0.3 1 155 16 16 LEU H H 7.8740 0.05 1 156 16 16 LEU HA H 4.0940 0.05 1 157 16 16 LEU HB2 H 1.5820 0.05 2 158 16 16 LEU HB3 H 1.5820 0.05 2 159 16 16 LEU HG H 1.6410 0.05 1 160 16 16 LEU HD1 H 0.84400 0.05 2 161 16 16 LEU HD2 H 0.73900 0.05 2 162 16 16 LEU C C 180.71 0.2 1 163 16 16 LEU CA C 57.327 0.2 1 164 16 16 LEU CB C 42.052 0.2 1 165 16 16 LEU CG C 26.792 0.2 1 166 16 16 LEU CD1 C 23.652 0.2 1 167 16 16 LEU CD2 C 24.682 0.2 1 168 16 16 LEU N N 119.60 0.3 1 169 17 17 ALA H H 7.7270 0.05 1 170 17 17 ALA HA H 4.1970 0.05 1 171 17 17 ALA HB H 1.4690 0.05 1 172 17 17 ALA C C 178.61 0.2 1 173 17 17 ALA CA C 53.742 0.2 1 174 17 17 ALA CB C 18.506 0.2 1 175 17 17 ALA N N 120.70 0.3 1 176 18 18 ASN H H 7.7970 0.05 1 177 18 18 ASN HA H 4.6600 0.05 1 178 18 18 ASN HB2 H 2.8920 0.05 2 179 18 18 ASN HB3 H 2.7460 0.05 2 180 18 18 ASN HD21 H 7.7130 0.05 2 181 18 18 ASN HD22 H 6.8950 0.05 2 182 18 18 ASN C C 177.60 0.2 1 183 18 18 ASN CA C 53.395 0.2 1 184 18 18 ASN CB C 39.572 0.2 1 185 18 18 ASN N N 116.93 0.3 1 186 18 18 ASN ND2 N 113.38 0.3 1 187 19 19 NH2 HN1 H 7.2540 0.05 2 188 19 19 NH2 HN2 H 7.2200 0.05 2 189 19 19 NH2 N N 106.54 0.3 1 stop_ save_