data_15273 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; A L-amino acid mutant of a D-amino acid containing conopeptide ; _BMRB_accession_number 15273 _BMRB_flat_file_name bmr15273.str _Entry_type new _Submission_date 2007-05-31 _Accession_date 2007-05-31 _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 Huang Feijuan . . 2 Du Weihong . . 3 Han Yuhong . . 4 Wang Chunguang . . 5 Chi Chengwu . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 76 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-06-12 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 15272 'M cono-toxin mr12' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Purification and structural characterization of a D-amino acid-containing conopeptide, conomarphin, from Conus marmoreus' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18355315 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Han Yuhong . . 2 Huang Feijuan . . 3 Jiang Hui . . 4 Liu Li . . 5 Wang Qi . . 6 Wang Yanfang . . 7 Shao Xiaoxia . . 8 Chi Chengwu . . 9 Du Weihong . . 10 Wang Chunguang . . stop_ _Journal_abbreviation 'FEBS J.' _Journal_volume 275 _Journal_issue 9 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1976 _Page_last 1987 _Year 2008 _Details . loop_ _Keyword 'M conotoxin' 'mr12 mutant' NMR stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'conopeptide mr12 mutant' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'conopeptide mr12 mutant' $M_cono-toxin 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_M_cono-toxin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common M_cono-toxin _Molecular_mass 1935.080 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 15 _Mol_residue_sequence DWEYHAHPKXNSFWT loop_ _Residue_seq_code _Residue_label 1 ASP 2 TRP 3 GLU 4 TYR 5 HIS 6 ALA 7 HIS 8 PRO 9 LYS 10 HYP 11 ASN 12 SER 13 PHE 14 TRP 15 THR 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 Wed Dec 20 03:17:49 2006 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N N 0 . ? CA CA C S 0 . ? C C C N 0 . ? O O O N 0 . ? CB CB C N 0 . ? CG CG C R 0 . ? CD CD C N 0 . ? OD OD O N 0 . ? OXT OXT O N 0 . ? H H H N 0 . ? HA HA H N 0 . ? HB1 HB1 H N 0 . ? HB2 HB2 H N 0 . ? HG HG H N 0 . ? HD1 HD1 H N 0 . ? HD2 HD2 H N 0 . ? HOD HOD H N 0 . ? HXT HXT H 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 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 HB1 ? ? SING CB HB2 ? ? SING CG CD ? ? SING CG OD ? ? SING CG HG ? ? SING CD HD1 ? ? SING CD HD2 ? ? SING OD HOD ? ? 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 $M_cono-toxin gastropods 42752 Eukaryota Metazoa Conus marmoreus 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 $M_cono-toxin '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 $M_cono-toxin 2.0 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $M_cono-toxin 2.0 mM 'natural abundance' D2O 100 % . stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 1.3B loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.113 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version 9.0 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Koll' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _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_DQF-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 300 . K pH 3 . pH pressure 1 . atm 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 0.00 internal direct . . . 1.000000000 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 NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'conopeptide mr12 mutant' _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 ASP HA H 4.220 0.001 1 2 2 2 TRP H H 8.587 0.003 1 3 2 2 TRP HA H 4.594 0.004 1 4 2 2 TRP HB2 H 3.166 0.001 2 5 2 2 TRP HD1 H 7.148 0.002 1 6 2 2 TRP HE1 H 10.019 0.001 1 7 2 2 TRP HE3 H 7.523 0.002 1 8 2 2 TRP HH2 H 7.165 0.003 1 9 2 2 TRP HZ2 H 7.418 0.002 1 10 3 3 GLU H H 7.877 0.008 1 11 3 3 GLU HA H 4.062 0.003 1 12 3 3 GLU HB2 H 1.606 0.005 1 13 3 3 GLU HB3 H 1.720 0.001 1 14 3 3 GLU HG2 H 2.037 0.007 2 15 4 4 TYR H H 7.900 0.002 1 16 4 4 TYR HA H 4.209 0.002 1 17 4 4 TYR HB2 H 2.800 0.002 1 18 4 4 TYR HB3 H 2.751 0.002 1 19 4 4 TYR HD1 H 6.979 0.003 3 20 4 4 TYR HE1 H 6.717 0.004 3 21 5 5 HIS H H 8.054 0.003 1 22 5 5 HIS HA H 4.438 0.005 1 23 5 5 HIS HB2 H 3.051 0.003 1 24 5 5 HIS HB3 H 2.913 0.004 1 25 5 5 HIS HD2 H 7.105 0.001 1 26 5 5 HIS HE1 H 8.454 0.000 1 27 6 6 ALA H H 8.119 0.001 1 28 6 6 ALA HA H 4.080 0.006 1 29 6 6 ALA HB H 1.243 0.004 1 30 7 7 HIS H H 8.416 0.002 1 31 7 7 HIS HA H 4.862 0.000 1 32 7 7 HIS HB2 H 3.060 0.003 1 33 7 7 HIS HB3 H 3.140 0.003 1 34 7 7 HIS HD2 H 7.253 0.001 1 35 7 7 HIS HE1 H 8.513 0.001 1 36 8 8 PRO HA H 4.354 0.005 1 37 8 8 PRO HB2 H 1.814 0.004 1 38 8 8 PRO HB3 H 2.179 0.004 1 39 8 8 PRO HD2 H 3.621 0.006 1 40 8 8 PRO HD3 H 3.422 0.003 1 41 8 8 PRO HG2 H 1.878 0.003 2 42 9 9 LYS H H 8.428 0.001 1 43 9 9 LYS HA H 4.494 0.004 1 44 9 9 LYS HB2 H 1.649 0.003 1 45 9 9 LYS HB3 H 1.725 0.004 1 46 9 9 LYS HD2 H 1.609 0.002 2 47 9 9 LYS HE2 H 2.918 0.006 2 48 9 9 LYS HG2 H 1.414 0.006 2 49 10 10 HYP HA H 4.475 0.005 1 50 10 10 HYP HB2 H 1.958 0.003 2 51 10 10 HYP HD2 H 3.710 0.002 1 52 10 10 HYP HD3 H 3.798 0.002 1 53 10 10 HYP HG2 H 2.286 0.003 1 54 10 10 HYP HG3 H 2.286 0.003 1 55 11 11 ASN H H 8.580 0.003 1 56 11 11 ASN HA H 4.502 0.010 1 57 11 11 ASN HB2 H 2.691 0.001 2 58 12 12 SER H H 8.037 0.001 1 59 12 12 SER HA H 4.504 0.002 1 60 12 12 SER HB2 H 3.641 0.004 2 61 13 13 PHE H H 8.024 0.003 1 62 13 13 PHE HA H 4.282 0.000 1 63 13 13 PHE HB2 H 2.857 0.004 1 64 13 13 PHE HB3 H 2.934 0.001 1 65 13 13 PHE HD1 H 7.047 0.005 3 66 13 13 PHE HE1 H 7.511 0.000 3 67 13 13 PHE HZ H 7.221 0.000 1 68 14 14 TRP H H 7.920 0.001 1 69 14 14 TRP HA H 4.669 0.004 1 70 14 14 TRP HB2 H 3.150 0.000 1 71 14 14 TRP HB3 H 3.248 0.003 1 72 14 14 TRP HD1 H 7.153 0.000 1 73 15 15 THR H H 7.764 0.001 1 74 15 15 THR HA H 4.245 0.003 1 75 15 15 THR HB H 4.213 0.003 1 76 15 15 THR HG2 H 1.058 0.003 1 stop_ save_