data_19476 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR SOLUTION STRUCTURE OF ALPHA CONOTOXIN LO1A FROM Conus longurionis ; _BMRB_accession_number 19476 _BMRB_flat_file_name bmr19476.str _Entry_type original _Submission_date 2013-09-01 _Accession_date 2013-09-01 _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 Maiti M. . . 2 Lescrinier E. . . 3 Herdewijn P. . . 4 Lebbe E. K.M. . 5 Peigneur S. . . 6 D'Souza L. . . 7 Tytgat J. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 95 "13C chemical shifts" 48 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-05-02 update BMRB 'update entry citation' 2014-03-03 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure-Function Elucidation of a New -Conotoxin, Lo1a, from Conus longurionis.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24567324 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lebbe Eline K.M. . 2 Peigneur Steve . . 3 Maiti Mohitosh . . 4 Devi Prabha . . 5 Ravichandran Samuthirapandian . . 6 Lescrinier Eveline . . 7 Ulens Chris . . 8 Waelkens Etienne . . 9 Herdewijn Lisette . . 10 Tytgat Piet . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 289 _Journal_issue 14 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 9573 _Page_last 9583 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'CONOTOXIN LO1A' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'CONOTOXIN LO1A' $CONOTOXIN_LO1A 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_CONOTOXIN_LO1A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CONOTOXIN_LO1A _Molecular_mass 1937.117 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 18 _Mol_residue_sequence EGCCSNPACRTNHPEVCD loop_ _Residue_seq_code _Residue_label 1 GLU 2 GLY 3 CYS 4 CYS 5 SER 6 ASN 7 PRO 8 ALA 9 CYS 10 ARG 11 THR 12 ASN 13 HIS 14 PRO 15 GLU 16 VAL 17 CYS 18 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 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 2MD6 "Nmr Solution Structure Of Alpha Conotoxin Lo1a From Conus Longurionis" 100.00 18 100.00 100.00 3.79e-03 SP X1WB75 "RecName: Full=Alpha-conotoxin Lo1a" 100.00 18 100.00 100.00 3.79e-03 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 $CONOTOXIN_LO1A 'Conus longurionis' 1077918 Eukaryota Metazoa Conus longurionis 'From Indian Ocean in Tamil Nadu, India' 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 $CONOTOXIN_LO1A 'chemical synthesis' . . . . . VENOM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Saveframe_category sample _Sample_type solution _Details '1 MG FOLDED CONOTOXIN LO1A IN 200 MICROLITER' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CONOTOXIN_LO1A 2.6 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.25 loop_ _Vendor _Address _Electronic_address 'SCHWIETERS, KUSZEWSKI, TJ' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model AVANCE _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample save_ save_2D_1H-13C_HSQC_aliphatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample save_ save_2D_1H-13C_HSQC_aromatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _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 5.9 . pH pressure 1 . atm temperature 278 . 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 C 13 protons ppm 4.7000 na indirect . . . 0.251449530 water H 1 protons ppm 4.9745 internal direct . . . 1.0 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 DQF-COSY' '2D 1H-1H NOESY' '2D 1H-1H TOCSY' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' stop_ loop_ _Sample_label $sample stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'CONOTOXIN LO1A' _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 4.090 0.020 1 2 1 1 GLU HB2 H 2.129 0.020 1 3 1 1 GLU HB3 H 2.129 0.020 1 4 1 1 GLU HG2 H 2.356 0.020 1 5 1 1 GLU HG3 H 2.356 0.020 1 6 1 1 GLU CA C 52.701 0.3 1 7 1 1 GLU CB C 27.332 0.3 1 8 1 1 GLU CG C 32.520 0.3 1 9 2 2 GLY H H 8.945 0.020 1 10 2 2 GLY HA2 H 4.061 0.020 2 11 2 2 GLY HA3 H 4.023 0.020 2 12 2 2 GLY CA C 42.241 0.3 1 13 3 3 CYS H H 8.910 0.020 1 14 3 3 CYS HA H 4.497 0.020 1 15 3 3 CYS HB2 H 3.273 0.020 2 16 3 3 CYS HB3 H 2.672 0.020 2 17 3 3 CYS CA C 55.630 0.3 1 18 3 3 CYS CB C 39.502 0.3 1 19 4 4 CYS H H 8.773 0.020 1 20 4 4 CYS HA H 4.430 0.020 1 21 4 4 CYS HB2 H 3.351 0.020 2 22 4 4 CYS HB3 H 2.844 0.020 2 23 4 4 CYS CA C 53.092 0.3 1 24 4 4 CYS CB C 33.220 0.3 1 25 5 5 SER H H 7.798 0.020 1 26 5 5 SER HA H 4.518 0.020 1 27 5 5 SER HB2 H 3.943 0.020 1 28 5 5 SER HB3 H 3.943 0.020 1 29 5 5 SER CA C 55.783 0.3 1 30 5 5 SER CB C 60.742 0.3 1 31 6 6 ASN H H 8.073 0.020 1 32 6 6 ASN HA H 5.295 0.020 1 33 6 6 ASN HB2 H 3.209 0.020 2 34 6 6 ASN HB3 H 2.807 0.020 2 35 6 6 ASN HD21 H 7.196 0.020 1 36 6 6 ASN HD22 H 8.018 0.020 1 37 6 6 ASN CA C 47.068 0.3 1 38 6 6 ASN CB C 37.928 0.3 1 39 7 7 PRO HA H 4.117 0.020 1 40 7 7 PRO HB2 H 2.384 0.020 2 41 7 7 PRO HB3 H 2.023 0.020 2 42 7 7 PRO HG2 H 2.184 0.020 2 43 7 7 PRO HG3 H 2.021 0.020 2 44 7 7 PRO HD2 H 4.105 0.020 2 45 7 7 PRO HD3 H 3.910 0.020 2 46 7 7 PRO CA C 63.092 0.3 1 47 7 7 PRO CB C 29.278 0.3 1 48 7 7 PRO CG C 24.557 0.3 1 49 7 7 PRO CD C 47.922 0.3 1 50 8 8 ALA H H 7.807 0.020 1 51 8 8 ALA HA H 4.149 0.020 1 52 8 8 ALA HB H 1.418 0.020 1 53 8 8 ALA CA C 51.882 0.3 1 54 8 8 ALA CB C 15.213 0.3 1 55 9 9 CYS H H 8.114 0.020 1 56 9 9 CYS HA H 4.395 0.020 1 57 9 9 CYS HB2 H 4.322 0.020 2 58 9 9 CYS HB3 H 3.301 0.020 2 59 9 9 CYS CA C 58.098 0.3 1 60 9 9 CYS CB C 38.385 0.3 1 61 10 10 ARG H H 8.855 0.020 1 62 10 10 ARG HA H 3.997 0.020 1 63 10 10 ARG HB2 H 2.025 0.020 2 64 10 10 ARG HB3 H 1.903 0.020 2 65 10 10 ARG HG2 H 1.621 0.020 1 66 10 10 ARG HG3 H 1.621 0.020 1 67 10 10 ARG HD2 H 3.273 0.020 1 68 10 10 ARG HD3 H 3.273 0.020 1 69 10 10 ARG HE H 7.519 0.020 1 70 10 10 ARG HH11 H 7.159 0.020 1 71 10 10 ARG HH12 H 7.537 0.020 1 72 10 10 ARG HH21 H 6.639 0.020 1 73 10 10 ARG HH22 H 6.969 0.020 1 74 10 10 ARG CA C 56.816 0.3 1 75 10 10 ARG CB C 27.550 0.3 1 76 10 10 ARG CG C 24.576 0.3 1 77 10 10 ARG CD C 40.627 0.3 1 78 11 11 THR H H 7.934 0.020 1 79 11 11 THR HA H 3.891 0.020 1 80 11 11 THR HB H 4.190 0.020 1 81 11 11 THR HG2 H 1.226 0.020 1 82 11 11 THR CA C 62.717 0.3 1 83 11 11 THR CB C 66.074 0.3 1 84 11 11 THR CG2 C 18.529 0.3 1 85 12 12 ASN H H 7.538 0.020 1 86 12 12 ASN HA H 4.604 0.020 1 87 12 12 ASN HB2 H 2.765 0.020 2 88 12 12 ASN HB3 H 2.528 0.020 2 89 12 12 ASN HD21 H 6.962 0.020 1 90 12 12 ASN HD22 H 7.605 0.020 1 91 12 12 ASN CA C 51.025 0.3 1 92 12 12 ASN CB C 36.578 0.3 1 93 13 13 HIS H H 7.818 0.020 1 94 13 13 HIS HA H 5.464 0.020 1 95 13 13 HIS HB2 H 3.205 0.020 2 96 13 13 HIS HB3 H 3.053 0.020 2 97 13 13 HIS HD2 H 7.591 0.020 1 98 13 13 HIS HE1 H 8.621 0.020 1 99 13 13 HIS CA C 51.184 0.3 1 100 13 13 HIS CB C 25.713 0.3 1 101 13 13 HIS CD2 C 117.813 0.3 1 102 13 13 HIS CE1 C 133.447 0.3 1 103 14 14 PRO HA H 4.408 0.020 1 104 14 14 PRO HB2 H 2.354 0.020 2 105 14 14 PRO HB3 H 2.063 0.020 2 106 14 14 PRO HG2 H 2.080 0.020 1 107 14 14 PRO HG3 H 2.080 0.020 1 108 14 14 PRO HD2 H 3.635 0.020 2 109 14 14 PRO HD3 H 3.466 0.020 2 110 14 14 PRO CA C 62.315 0.3 1 111 14 14 PRO CB C 28.367 0.3 1 112 14 14 PRO CG C 24.309 0.3 1 113 14 14 PRO CD C 47.376 0.3 1 114 15 15 GLU H H 9.729 0.020 1 115 15 15 GLU HA H 4.323 0.020 1 116 15 15 GLU HB2 H 2.178 0.020 2 117 15 15 GLU HB3 H 2.090 0.020 2 118 15 15 GLU HG2 H 2.578 0.020 2 119 15 15 GLU HG3 H 2.281 0.020 2 120 15 15 GLU CA C 55.504 0.3 1 121 15 15 GLU CB C 24.356 0.3 1 122 15 15 GLU CG C 32.731 0.3 1 123 16 16 VAL H H 7.514 0.020 1 124 16 16 VAL HA H 4.234 0.020 1 125 16 16 VAL HB H 2.279 0.020 1 126 16 16 VAL HG1 H 0.939 0.020 2 127 16 16 VAL HG2 H 1.031 0.020 2 128 16 16 VAL CA C 60.416 0.3 1 129 16 16 VAL CB C 30.066 0.3 1 130 16 16 VAL CG1 C 18.795 0.3 1 131 16 16 VAL CG2 C 18.404 0.3 1 132 17 17 CYS H H 7.823 0.020 1 133 17 17 CYS HA H 4.933 0.020 1 134 17 17 CYS HB2 H 3.236 0.020 2 135 17 17 CYS HB3 H 2.653 0.020 2 136 17 17 CYS CA C 51.785 0.3 1 137 17 17 CYS CB C 36.608 0.3 1 138 18 18 ASP H H 8.532 0.020 1 139 18 18 ASP HA H 4.660 0.020 1 140 18 18 ASP HB2 H 2.716 0.020 2 141 18 18 ASP HB3 H 2.711 0.020 2 142 18 18 ASP CA C 51.802 0.3 1 143 18 18 ASP CB C 38.270 0.3 1 stop_ save_