data_50164 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; hyen M ; _BMRB_accession_number 50164 _BMRB_flat_file_name bmr50164.str _Entry_type original _Submission_date 2020-01-22 _Accession_date 2020-01-22 _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 Du Qingdan . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 61 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-09-03 update BMRB 'update entry citation' 2020-05-13 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 50161 'hyen D' 50162 'hyen L' 50163 'hyen E' 50165 'hyen C' stop_ _Original_release_date 2020-02-06 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Discovery and mechanistic studies of cytotoxic cyclotides from the medicinal herb Hybanthus enneaspermus ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32414842 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Du Qingdan . . 2 Chan Lai Y. . 3 Gilding Edward K. . 4 Henriques 'Sonia Troeira' T. . 5 Condon Nicholas D. . 6 Ravipati Anjaneya S. . 7 Kaas Quentin . . 8 Huang Yen-Hua H. . 9 Craik David J. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 295 _Journal_issue 32 _Journal_ISSN 1083-351X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 10911 _Page_last 10925 _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name 'hyen M' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'hyen M' $entity_1_hyen_M 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_1_hyen_M _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1_hyen_M _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 30 _Mol_residue_sequence ; SIPCAESCVWIPCTVTALLG CSCSDKVCYN ; loop_ _Residue_seq_code _Residue_label 1 SER 2 ILE 3 PRO 4 CYS 5 ALA 6 GLU 7 SER 8 CYS 9 VAL 10 TRP 11 ILE 12 PRO 13 CYS 14 THR 15 VAL 16 THR 17 ALA 18 LEU 19 LEU 20 GLY 21 CYS 22 SER 23 CYS 24 SER 25 ASP 26 LYS 27 VAL 28 CYS 29 TYR 30 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source_1 _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1_hyen_M 'Hybanthus enneaspermus' 212266 Eukaryota Viridiplantae Hybanthus enneaspermus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1_hyen_M 'purified from the natural source' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1_hyen_M _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1_hyen_M 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1_CcpNMR _Saveframe_category software _Name CcpNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1_600 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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_hyen_M save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1_hyen_M save_ ####################### # Sample conditions # ####################### save_sample_conditions_1_hyen_M _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . M pH 3.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1_DSS _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 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_chemical_shifts_1_hyen_M _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1_hyen_M stop_ _Sample_conditions_label $sample_conditions_1_hyen_M _Chem_shift_reference_set_label $chem_shift_reference_1_DSS _Mol_system_component_name 'hyen M' _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 SER H H 8.898 . . 2 1 1 SER HA H 4.548 . . 3 2 2 ILE H H 7.864 . . 4 2 2 ILE HA H 4.506 . . 5 3 3 PRO HA H 3.930 . . 6 3 3 PRO HD2 H 3.659 . . 7 4 4 CYS H H 8.951 . . 8 4 4 CYS HA H 4.640 . . 9 5 5 ALA H H 8.554 . . 10 5 5 ALA HA H 4.172 . . 11 6 6 GLU H H 7.776 . . 12 6 6 GLU HA H 4.271 . . 13 7 7 SER H H 8.607 . . 14 7 7 SER HA H 4.626 . . 15 8 8 CYS H H 7.908 . . 16 8 8 CYS HA H 5.272 . . 17 9 9 VAL H H 7.790 . . 18 9 9 VAL HA H 3.270 . . 19 10 10 TRP H H 8.067 . . 20 10 10 TRP HA H 4.782 . . 21 11 11 ILE H H 7.438 . . 22 11 11 ILE HA H 4.615 . . 23 12 12 PRO HA H 4.337 . . 24 12 12 PRO HD2 H 3.631 . . 25 13 13 CYS H H 7.988 . . 26 13 13 CYS HA H 3.895 . . 27 14 14 THR H H 8.994 . . 28 14 14 THR HA H 4.160 . . 29 15 15 VAL H H 9.318 . . 30 15 15 VAL HA H 3.866 . . 31 16 16 THR H H 9.057 . . 32 16 16 THR HA H 4.173 . . 33 17 17 ALA H H 7.474 . . 34 17 17 ALA HA H 4.364 . . 35 18 18 LEU H H 7.531 . . 36 18 18 LEU HA H 4.131 . . 37 19 19 LEU H H 7.163 . . 38 19 19 LEU HA H 4.371 . . 39 20 20 GLY H H 7.813 . . 40 20 20 GLY HA2 H 4.098 . . 41 20 20 GLY HA3 H 3.712 . . 42 21 21 CYS H H 7.438 . . 43 21 21 CYS HA H 4.738 . . 44 22 22 SER H H 8.914 . . 45 22 22 SER HA H 4.549 . . 46 23 23 CYS H H 8.584 . . 47 23 23 CYS HA H 4.417 . . 48 24 24 SER H H 9.213 . . 49 24 24 SER HA H 4.499 . . 50 25 25 ASP H H 9.118 . . 51 25 25 ASP HA H 4.166 . . 52 26 26 LYS H H 7.975 . . 53 26 26 LYS HA H 3.393 . . 54 27 27 VAL H H 7.840 . . 55 27 27 VAL HA H 4.254 . . 56 28 28 CYS H H 7.860 . . 57 28 28 CYS HA H 4.568 . . 58 29 29 TYR H H 9.518 . . 59 29 29 TYR HA H 4.870 . . 60 30 30 ASN H H 8.364 . . 61 30 30 ASN HA H 4.788 . . stop_ save_