data_6951 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of conotoxin pl14a ; _BMRB_accession_number 6951 _BMRB_flat_file_name bmr6951.str _Entry_type original _Submission_date 2006-01-27 _Accession_date 2006-01-27 _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 Craik D. J. . 2 Daly N. L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 121 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-16 update BMRB 'Updating non-standard residue' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; A Novel Conotoxin Inhibitor of Kv1.6 Channel and nAChR Subtypes Defines a New Superfamily of Conotoxins ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16819832 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Imperial J. S. . 2 Bansal P. S. . 3 Alewood P. F. . 4 Daly N. L. . 5 Craik D. J. . 6 Sporning A. . . 7 Terlau H. . . 8 Lopez-Vera E. . . 9 Bandyopadhyay P. K. . 10 Olivera B. M. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 45 _Journal_issue 27 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 8331 _Page_last 8340 _Year 2006 _Details . loop_ _Keyword ALPHA-HELIX 'DISULFIDE BONDS' stop_ save_ ################################## # Molecular system description # ################################## save_system _Saveframe_category molecular_system _Mol_system_name 'Conotoxin pl14a' _Abbreviation_common 'Conotoxin pl14a' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Conotoxin pl14a' $pl14a stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_pl14a _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Conotoxin pl14a' _Abbreviation_common 'Conotoxin pl14a' _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 26 _Mol_residue_sequence ; FPRPRICNLACRAGIGHKYP FCHCRX ; loop_ _Residue_seq_code _Residue_label 1 PHE 2 PRO 3 ARG 4 PRO 5 ARG 6 ILE 7 CYS 8 ASN 9 LEU 10 ALA 11 CYS 12 ARG 13 ALA 14 GLY 15 ILE 16 GLY 17 HIS 18 LYS 19 TYR 20 PRO 21 PHE 22 CYS 23 HIS 24 CYS 25 ARG 26 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-11-08 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 2FQC "Solution Structure Of Conotoxin Pl14a" 96.00 26 100.00 100.00 6.59e-08 GB ABE27006 "conotoxin pl14a precursor [Conus planorbis]" 96.00 76 100.00 100.00 1.01e-08 SP Q0N4U8 "RecName: Full=Alpha/kappa-conotoxin pl14a; Flags: Precursor [Conus planorbis]" 96.00 76 100.00 100.00 1.01e-08 stop_ save_ ###################### # Polymer residues # ###################### 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 HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? N N N . 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_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bonds _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name single disulfide 'Conotoxin pl14a' 7 CYS SG 'Conotoxin pl14a' 22 CYS SG single disulfide 'Conotoxin pl14a' 11 CYS SG 'Conotoxin pl14a' 24 CYS SG stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $pl14a 'Conus planorbis' 97183 Eukaryota Metazoa Conus planorbis 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 $pl14a '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 $pl14a 1 mM . H2O 95 % . D2O 5 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 3.5 loop_ _Task collection stop_ _Details Bruker save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.3.7 loop_ _Task 'data analysis' stop_ _Details 'Eccles et al' save_ save_DYANA _Saveframe_category software _Name DYANA _Version 1.5 loop_ _Task 'structure solution' stop_ _Details 'Guntert et al' save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Task 'structure solution' refinement stop_ _Details 'Brunger et al' 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_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_1 save_ save_2D_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label $sample_1 save_ save_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label $sample_1 save_ save_E-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name E-COSY _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3 . pH temperature 290 . K pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_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 H 1 methyl ppm 0 . . . . . 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Conotoxin pl14a' _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 PHE HA H 4.561 0.003 1 2 . 1 PHE HB2 H 3.295 0.003 2 3 . 1 PHE HB3 H 3.062 0.0003 2 4 . 1 PHE HD1 H 7.329 0.001 3 5 . 2 PRO HA H 4.487 0.006 1 6 . 2 PRO HB2 H 2.293 0.006 2 7 . 2 PRO HB3 H 1.869 0.002 2 8 . 2 PRO HG2 H 1.994 0.006 2 9 . 2 PRO HD2 H 3.773 0.001 2 10 . 2 PRO HD3 H 3.444 0.005 2 11 . 3 ARG H H 8.579 0.001 1 12 . 3 ARG HA H 4.608 0.004 1 13 . 3 ARG HB2 H 1.824 0.005 2 14 . 3 ARG HB3 H 1.760 0.004 2 15 . 3 ARG HG2 H 1.681 0.002 2 16 . 3 ARG HD2 H 3.185 0.003 2 17 . 4 PRO HA H 4.400 0.004 1 18 . 4 PRO HB2 H 2.402 0.006 2 19 . 4 PRO HG2 H 1.998 0.008 2 20 . 4 PRO HD2 H 3.986 0.002 2 21 . 4 PRO HD3 H 3.654 0.002 2 22 . 5 ARG H H 8.652 0.001 1 23 . 5 ARG HA H 4.090 0.003 1 24 . 5 ARG HB2 H 1.861 0.003 2 25 . 5 ARG HB3 H 1.725 0.001 2 26 . 5 ARG HG2 H 1.640 0.001 2 27 . 6 ILE H H 8.290 0.001 1 28 . 6 ILE HA H 4.083 0.002 1 29 . 6 ILE HB H 1.859 0.007 1 30 . 6 ILE HG2 H 0.722 0.003 1 31 . 6 ILE HG12 H 1.135 0.002 2 32 . 6 ILE HD1 H 0.759 0.001 1 33 . 7 CYS H H 7.960 0.001 1 34 . 7 CYS HA H 4.462 0.005 1 35 . 7 CYS HB2 H 3.099 0.005 2 36 . 7 CYS HB3 H 2.840 0.004 2 37 . 8 ASN H H 8.161 0.003 1 38 . 8 ASN HA H 4.361 0.003 1 39 . 8 ASN HB2 H 2.878 0.008 2 40 . 8 ASN HB3 H 2.827 0.004 2 41 . 8 ASN HD21 H 7.720 0.001 2 42 . 9 LEU H H 7.660 0.003 1 43 . 9 LEU HA H 4.162 0.001 1 44 . 9 LEU HB2 H 1.730 0.003 2 45 . 9 LEU HG H 1.613 0.006 1 46 . 9 LEU HD1 H 0.890 0.004 2 47 . 9 LEU HD2 H 0.846 0.003 2 48 . 10 ALA H H 8.384 0.002 1 49 . 10 ALA HA H 3.946 0.002 1 50 . 10 ALA HB H 1.217 0.004 1 51 . 11 CYS H H 8.488 0.002 1 52 . 11 CYS HA H 4.557 0.004 1 53 . 11 CYS HB2 H 3.316 0.002 2 54 . 11 CYS HB3 H 2.957 0.004 2 55 . 12 ARG H H 7.577 0.001 1 56 . 12 ARG HA H 4.198 0.003 1 57 . 12 ARG HB2 H 1.924 0.002 2 58 . 12 ARG HG2 H 1.734 0.001 2 59 . 13 ALA H H 7.887 0.003 1 60 . 13 ALA HA H 4.418 0.004 1 61 . 13 ALA HB H 1.491 0.006 1 62 . 14 GLY H H 7.787 0.001 1 63 . 14 GLY HA2 H 4.182 0.001 2 64 . 14 GLY HA3 H 3.993 0.001 2 65 . 15 ILE H H 7.862 0.002 1 66 . 15 ILE HA H 4.633 0.001 1 67 . 15 ILE HB H 2.145 0.001 1 68 . 15 ILE HG2 H 0.901 0.006 1 69 . 15 ILE HG12 H 1.441 0.004 2 70 . 15 ILE HG13 H 1.173 0.001 2 71 . 15 ILE HD1 H 0.957 0.004 1 72 . 16 GLY H H 8.632 0.002 1 73 . 16 GLY HA2 H 3.912 0.003 2 74 . 16 GLY HA3 H 3.492 0.003 2 75 . 17 HIS H H 8.631 0.003 1 76 . 17 HIS HA H 4.326 0.003 1 77 . 17 HIS HB2 H 3.149 0.005 2 78 . 18 LYS H H 7.690 0.002 1 79 . 18 LYS HA H 3.905 0.005 1 80 . 18 LYS HB2 H 1.523 0.005 2 81 . 18 LYS HB3 H 1.395 0.005 2 82 . 18 LYS HG2 H 0.927 0.003 2 83 . 18 LYS HD2 H 1.080 0.003 3 84 . 18 LYS HE2 H 2.880 0.003 3 85 . 18 LYS HZ H 7.584 0.003 2 86 . 19 TYR H H 7.413 0.003 1 87 . 19 TYR HA H 4.553 0.002 1 88 . 19 TYR HB2 H 2.245 0.007 2 89 . 19 TYR HE1 H 6.726 0.001 3 90 . 19 TYR HD1 H 6.955 0.002 3 91 . 20 PRO HA H 4.191 0.002 1 92 . 20 PRO HB2 H 2.282 0.005 2 93 . 20 PRO HB3 H 1.967 0.006 2 94 . 20 PRO HG2 H 2.030 0.005 2 95 . 20 PRO HD2 H 3.636 0.003 2 96 . 20 PRO HD3 H 3.426 0.006 2 97 . 21 PHE H H 6.754 0.002 1 98 . 21 PHE HA H 4.397 0.003 1 99 . 21 PHE HB2 H 3.261 0.003 2 100 . 21 PHE HB3 H 3.173 0.003 2 101 . 21 PHE HD1 H 7.152 0.001 3 102 . 21 PHE HE1 H 7.377 0.003 3 103 . 22 CYS H H 7.741 0.003 1 104 . 22 CYS HA H 4.692 0.004 1 105 . 22 CYS HB2 H 2.947 0.005 2 106 . 22 CYS HB3 H 2.845 0.009 2 107 . 23 HIS H H 8.143 0.003 1 108 . 23 HIS HA H 4.391 0.003 1 109 . 23 HIS HB2 H 3.254 0.002 2 110 . 24 CYS H H 8.676 0.000 1 111 . 24 CYS HA H 4.672 0.004 1 112 . 24 CYS HB2 H 3.181 0.004 2 113 . 24 CYS HB3 H 2.874 0.001 2 114 . 25 ARG H H 8.772 0.001 1 115 . 25 ARG HA H 4.241 0.003 1 116 . 25 ARG HB2 H 1.837 0.003 2 117 . 25 ARG HB3 H 1.772 0.003 2 118 . 25 ARG HG2 H 1.680 0.003 2 119 . 25 ARG HG3 H 1.629 0.003 2 120 . 25 ARG HD2 H 3.173 0.002 2 121 . 25 ARG HD3 H 3.173 0.002 2 stop_ save_