data_5612 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of the Plant Defensin PhD1 from Petunia Hybrida ; _BMRB_accession_number 5612 _BMRB_flat_file_name bmr5612.str _Entry_type original _Submission_date 2002-12-02 _Accession_date 2002-12-02 _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 Janssen B. J.C. . 2 Schirra H. J. . 3 Lay F. T. . 4 Anderson M. A. . 5 Craik D. J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "coupling constants" 13 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-08-08 original BMRB . stop_ _Original_release_date 2002-12-02 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure of Petunia hybrida Defensin 1, a Novel Plant Defensin with Five Disulfide Bonds ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 22730903 _PubMed_ID 12846570 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Janssen B. J.C. . 2 Schirra H. J. . 3 Lay F. T. . 4 Anderson M. A. . 5 Craik D. J. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 42 _Journal_issue 27 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 8214 _Page_last 8222 _Year 2003 _Details . loop_ _Keyword 'Cysteine-stabilised alpha-beta motif' 'fifth disulfide bond' stop_ save_ ################################## # Molecular system description # ################################## save_system_PhD1 _Saveframe_category molecular_system _Mol_system_name 'floral defensin-like protein 1' _Abbreviation_common PhD1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'floral defensin-like protein 1' $PhD1 stop_ _System_molecular_weight . _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PhD1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PhD1 _Abbreviation_common PhD1 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 47 _Mol_residue_sequence ; ATCKAECPTWDSVCINKKPC VACCKKAKFSDGHCSKILRR CLCTKEC ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 THR 3 CYS 4 LYS 5 ALA 6 GLU 7 CYS 8 PRO 9 THR 10 TRP 11 ASP 12 SER 13 VAL 14 CYS 15 ILE 16 ASN 17 LYS 18 LYS 19 PRO 20 CYS 21 VAL 22 ALA 23 CYS 24 CYS 25 LYS 26 LYS 27 ALA 28 LYS 29 PHE 30 SER 31 ASP 32 GLY 33 HIS 34 CYS 35 SER 36 LYS 37 ILE 38 LEU 39 ARG 40 ARG 41 CYS 42 LEU 43 CYS 44 THR 45 LYS 46 GLU 47 CYS stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 1N4N 'Structure Of The Plant Defensin Phd1 From Petunia Hybrida' 100.00 47 100.00 100.00 1.02e-17 GenBank AAN64750 'floral defensin-like protein 1 [Petunia x hybrida]' 100.00 103 100.00 100.00 2.19e-19 SWISS-PROT Q8H6Q1 'Floral defensin-like protein 1 precursor (PhD1)' 100.00 103 100.00 100.00 2.19e-19 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $PhD1 'garden petunia' 4102 Eukaryota Viridiplantae Petunia 'x hybrida' 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 $PhD1 . . . . . . 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 $PhD1 0.94 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PhD1 0.94 mM . H2O 99 % . D2O 1 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 2.6 loop_ _Task collection processing stop_ _Details Bruker save_ save_CCNMR _Saveframe_category software _Name CCNMR _Version glxccExplorer loop_ _Task 'data analysis' stop_ _Details 'Cieslar & Kalus' save_ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version 3.851 loop_ _Task 'structure solution' stop_ _Details Brunger save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Task refinement 'structure solution' stop_ _Details Brunger save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_E-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name E-COSY _Sample_label . save_ save_2D_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.94 . mM pH 3.1 . n/a pressure 1 . atm temperature 310 . K stop_ save_ save_sample_cond_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.94 . mM pH 3.1 . n/a pressure 1 . atm temperature 280 . K stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants_1 _Saveframe_category coupling_constants _Details . loop_ _Experiment_label E-COSY '2D NOESY' DQF-COSY stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Spectrometer_frequency_1H 750 _Mol_system_component_name 'floral defensin-like protein 1' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 2 THR H 2 THR HA . 8.9 9.2 . 2 3JHNHA 3 CYS H 3 CYS HA . 8.9 9.3 . 3 3JHNHA 4 LYS H 4 LYS HA . 9.2 9.7 . 4 3JHNHA 11 ASP H 11 ASP HA . 8.8 9.5 . 5 3JHNHA 13 VAL H 13 VAL HA 12.3 . . . 6 3JHNHA 15 ILE H 15 ILE HA . 12.3 12.9 . 7 3JHNHA 21 VAL H 21 VAL HA . 10.4 11 . 8 3JHNHA 34 CYS H 34 CYS HA . 9.4 10.1 . 9 3JHNHA 42 LEU H 42 LEU HA . 7.0 8.7 . 10 3JHNHA 43 CYS H 43 CYS HA . 9.4 10.0 . 11 3JHNHA 44 THR H 44 THR HA . 9.9 10.1 . 12 3JHNHA 45 LYS H 45 LYS HA . 7.2 9.0 . 13 3JHNHA 45 LYS H 45 LYS HA . 7.2 9.0 . stop_ save_