data_7341 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; CYCLIC MRIA: AN EXCEPTIONALLY STABLE AND POTENT CYCLIC CONOTOXIN WITH A NOVEL TOPOLOGICAL FOLD THAT TARGETS THE NOREPINEPHRINE TRANSPORTER. ; _BMRB_accession_number 7341 _BMRB_flat_file_name bmr7341.str _Entry_type original _Submission_date 2006-11-30 _Accession_date 2006-12-05 _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 Lovelace E. S. . 2 Armishaw C. J. . 3 Colgrave M. L. . 4 Wahlstrom M. E. . 5 Alewood P. F. . 6 Daly N. L. . 7 Craik D. J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 73 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-10-16 original author . stop_ _Original_release_date 2007-10-16 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Cyclic Mria: A Stable and Potent Cyclic Conotoxin with a Novel Topological Fold that Targets the Norepinephrine Transporter' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17064074 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lovelace E. S. . 2 Armishaw C. J. . 3 Colgrave M. L. . 4 Wahlstrom M. E. . 5 Alewood P. F. . 6 Daly N. L. . 7 Craik D. J. . stop_ _Journal_abbreviation 'J. Med. Chem.' _Journal_volume 49 _Journal_issue 22 _Journal_CSD 9999 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6561 _Page_last 6568 _Year 2006 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'CYCLIC MRIA' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'CYCLIC MRIA' $CYCLIC_MRIA 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_CYCLIC_MRIA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CYCLIC_MRIA _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details 'MRIA WITH A CYCLISED BACKBONE INCORPORATING A TWO RESIDUE LINKER' ############################## # Polymer residue sequence # ############################## _Residue_count 15 _Mol_residue_sequence NGVCCGYKLCHXCAG loop_ _Residue_seq_code _Residue_label 1 ASN 2 GLY 3 VAL 4 CYS 5 CYS 6 GLY 7 TYR 8 LYS 9 LEU 10 CYS 11 HIS 12 HYP 13 CYS 14 ALA 15 GLY 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 . _PDB_code HYP _Standard_residue_derivative . _Molecular_mass 131.130 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Oct 7 14:10:58 2011 ; 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_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CYCLIC_MRIA . . . . . . 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 $CYCLIC_MRIA 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Saveframe_category sample _Sample_type solution _Details '10% WATER/90% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CYCLIC_MRIA 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'BRUNGER,ADAMS,CLORE,DELANO,GROS, GROSSE-KUNSTLEVE,JIANG,KUSZEWSKI,NILGES, PANNU,READ,RICE,SIMONSON,WARREN' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model OTHER _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label $sample save_ save_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label $sample save_ save_COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name COSY _Sample_label $sample save_ save_ECOSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name ECOSY _Sample_label $sample save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.5 . pH temperature 280.0 . 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm . . . . . . 1.000000000 $citations $citations 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 $CNS stop_ loop_ _Experiment_label TOCSY NOESY COSY ECOSY 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 'CYCLIC MRIA' _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 ASN H H 7.934 0.001 1 2 1 1 ASN HA H 4.445 0.002 1 3 1 1 ASN HB2 H 2.406 0.002 2 4 1 1 ASN HB3 H 2.581 0.002 2 5 2 2 GLY H H 7.551 0.002 1 6 2 2 GLY HA2 H 3.738 0.002 2 7 2 2 GLY HA3 H 3.678 0.002 2 8 3 3 VAL H H 7.984 0.001 1 9 3 3 VAL HA H 3.967 0.002 1 10 3 3 VAL HB H 1.504 0.002 1 11 3 3 VAL HG1 H 0.471 0.002 1 12 3 3 VAL HG2 H 0.471 0.002 1 13 4 4 CYS H H 8.584 0.002 1 14 4 4 CYS HA H 4.624 0.002 1 15 4 4 CYS HB2 H 2.500 0.002 2 16 4 4 CYS HB3 H 2.248 0.002 2 17 5 5 CYS H H 8.685 0.002 1 18 5 5 CYS HA H 4.882 0.002 1 19 5 5 CYS HB2 H 2.640 0.001 1 20 5 5 CYS HB3 H 2.640 0.001 1 21 6 6 GLY H H 8.200 0.002 1 22 6 6 GLY HA2 H 3.912 0.002 2 23 6 6 GLY HA3 H 3.425 0.002 2 24 7 7 TYR H H 8.438 0.002 1 25 7 7 TYR HA H 4.027 0.002 1 26 7 7 TYR HB2 H 2.762 0.002 1 27 7 7 TYR HB3 H 2.762 0.002 1 28 7 7 TYR HD1 H 6.513 0.002 1 29 7 7 TYR HD2 H 6.513 0.002 1 30 7 7 TYR HE1 H 6.820 0.002 1 31 7 7 TYR HE2 H 6.820 0.002 1 32 8 8 LYS H H 8.184 0.002 1 33 8 8 LYS HA H 3.736 0.002 1 34 8 8 LYS HB2 H 1.504 0.002 1 35 8 8 LYS HB3 H 1.504 0.002 1 36 8 8 LYS HG2 H 0.862 0.002 1 37 8 8 LYS HG3 H 0.862 0.002 1 38 8 8 LYS HD2 H 1.283 0.002 1 39 8 8 LYS HD3 H 1.283 0.002 1 40 8 8 LYS HE2 H 2.571 0.002 1 41 8 8 LYS HE3 H 2.571 0.002 1 42 9 9 LEU H H 7.740 0.002 1 43 9 9 LEU HA H 4.274 0.002 1 44 9 9 LEU HB2 H 1.407 0.002 1 45 9 9 LEU HB3 H 1.407 0.002 1 46 9 9 LEU HG H 1.251 0.002 1 47 9 9 LEU HD1 H 0.581 0.002 1 48 9 9 LEU HD2 H 0.581 0.002 1 49 10 10 CYS H H 8.442 0.002 1 50 10 10 CYS HA H 4.983 0.002 1 51 10 10 CYS HB2 H 2.309 0.001 2 52 10 10 CYS HB3 H 2.626 0.002 2 53 11 11 HIS H H 8.432 0.002 1 54 11 11 HIS HA H 4.887 0.002 1 55 11 11 HIS HB2 H 2.930 0.003 1 56 11 11 HIS HB3 H 2.930 0.003 1 57 12 12 HYP HA H 4.651 0.002 1 58 12 12 HYP HB2 H 2.149 0.002 1 59 12 12 HYP HB3 H 1.781 0.002 1 60 12 12 HYP HG2 H 1.756 0.002 2 61 12 12 HYP HG3 H 1.752 0.002 2 62 12 12 HYP HD2 H 4.360 0.001 2 63 12 12 HYP HD3 H 3.583 0.005 2 64 13 13 CYS H H 8.171 0.001 1 65 13 13 CYS HA H 4.621 0.004 1 66 13 13 CYS HB2 H 2.955 0.002 1 67 13 13 CYS HB3 H 2.955 0.002 1 68 14 14 ALA H H 8.377 0.002 1 69 14 14 ALA HA H 3.839 0.002 1 70 14 14 ALA HB H 1.052 0.002 1 71 15 15 GLY H H 8.392 0.002 1 72 15 15 GLY HA2 H 3.719 0.002 2 73 15 15 GLY HA3 H 3.381 0.006 2 stop_ save_