data_25424 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The solution structure of DEFA1, a highly potent antimicrobial peptide from the horse ; _BMRB_accession_number 25424 _BMRB_flat_file_name bmr25424.str _Entry_type original _Submission_date 2015-01-12 _Accession_date 2015-01-12 _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 Jung Sascha . . 2 Michalek Matthias . . 3 Shomali Mohammad . . 4 Soennichsen Frank D. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 138 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-04-20 original BMRB . stop_ _Original_release_date 2015-04-20 save_ ############################# # Citation for this entry # ############################# save_defa _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure and functional studies of the highly potent equine antimicrobial peptide DEFA1 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25769951 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jung Sascha . . 2 Michalek Matthias . . 3 Soennichsen Frank . . 4 Shomali Mohammad . . 5 Cauchard Severine . . 6 Groetzinger Joachim . . stop_ _Journal_abbreviation 'Biochem. Biophys. Res. Commun.' _Journal_volume 459 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 668 _Page_last 672 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'DEFA1, a highly potent antimicrobial peptide from the horse' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity 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 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 4086.812 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 34 _Mol_residue_sequence ; SCTCRRAWICRWGERHSGKC IDQKGSTYRLCCRR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 SER 2 2 CYS 3 3 THR 4 4 CYS 5 5 ARG 6 6 ARG 7 7 ALA 8 8 TRP 9 9 ILE 10 10 CYS 11 11 ARG 12 12 TRP 13 13 GLY 14 14 GLU 15 15 ARG 16 16 HIS 17 17 SER 18 18 GLY 19 19 LYS 20 20 CYS 21 21 ILE 22 22 ASP 23 23 GLN 24 24 LYS 25 25 GLY 26 26 SER 27 27 THR 28 28 TYR 29 29 ARG 30 30 LEU 31 31 CYS 32 32 CYS 33 33 ARG 34 34 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-02 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 2MXQ "The Solution Structure Of Defa1, A Highly Potent Antimicrobial Peptide From The Horse" 100.00 34 100.00 100.00 4.22e-14 GB ABP96800 "Paneth cell-specific alpha-defensin 1 [Equus caballus]" 100.00 98 100.00 100.00 7.31e-16 GB ACV49728 "Paneth cell-specific alpha-defensin 2 [Equus caballus]" 100.00 98 100.00 100.00 7.00e-16 REF NP_001159560 "neutrophil defensin 1 precursor [Equus caballus]" 100.00 98 100.00 100.00 7.00e-16 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $entity 'Domestic horse' 9796 Eukaryota Metazoa Equus ferus caballus 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 $entity 'chemical synthesis' . Escherichia coli . . 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 $entity 0.5 mM 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'G??ntert P.' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.02 . M pH 5.7 . pH pressure 1 . atm temperature 298 . 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 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' '2D 1H-1H TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity _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 HB2 H 4.264 . 2 2 1 1 SER HB3 H 4.033 . 2 3 2 2 CYS H H 9.170 . 1 4 2 2 CYS HA H 5.938 . 1 5 2 2 CYS HB2 H 3.256 . 2 6 2 2 CYS HB3 H 2.613 . 2 7 3 3 THR H H 9.174 . 1 8 3 3 THR HA H 4.383 . 1 9 3 3 THR HB H 3.666 . 1 10 3 3 THR HG2 H 1.110 . 1 11 4 4 CYS H H 9.317 . 1 12 4 4 CYS HB2 H 3.079 . 2 13 4 4 CYS HB3 H 3.009 . 2 14 5 5 ARG H H 9.553 . 1 15 5 5 ARG HA H 4.626 . 1 16 5 5 ARG HB2 H 1.609 . 2 17 5 5 ARG HG2 H 1.408 . 2 18 5 5 ARG HD2 H 3.197 . 2 19 6 6 ARG H H 8.844 . 1 20 6 6 ARG HA H 4.013 . 1 21 6 6 ARG HB2 H 1.677 . 2 22 6 6 ARG HG2 H 1.098 . 2 23 6 6 ARG HG3 H 0.735 . 2 24 6 6 ARG HD2 H 2.796 . 2 25 6 6 ARG HE H 6.833 . 1 26 7 7 ALA H H 7.571 . 1 27 7 7 ALA HA H 4.165 . 1 28 7 7 ALA HB H 1.304 . 1 29 8 8 TRP H H 8.607 . 1 30 8 8 TRP HA H 4.597 . 1 31 8 8 TRP HB2 H 3.433 . 2 32 8 8 TRP HB3 H 3.014 . 2 33 8 8 TRP HD1 H 7.413 . 1 34 8 8 TRP HE1 H 10.169 . 2 35 8 8 TRP HZ2 H 7.218 . 2 36 9 9 ILE H H 7.162 . 1 37 9 9 ILE HA H 4.371 . 1 38 9 9 ILE HB H 1.790 . 1 39 9 9 ILE HG12 H 1.156 . 9 40 9 9 ILE HD1 H 0.828 . 1 41 10 10 CYS H H 8.576 . 1 42 10 10 CYS HA H 4.784 . 1 43 10 10 CYS HB2 H 3.657 . 2 44 10 10 CYS HB3 H 2.680 . 2 45 11 11 ARG H H 8.032 . 1 46 11 11 ARG HA H 4.310 . 1 47 11 11 ARG HB2 H 1.961 . 2 48 11 11 ARG HG2 H 1.573 . 2 49 11 11 ARG HG3 H 1.347 . 2 50 12 12 TRP H H 8.676 . 1 51 12 12 TRP HA H 4.315 . 1 52 12 12 TRP HB2 H 3.327 . 2 53 12 12 TRP HB3 H 3.111 . 2 54 12 12 TRP HD1 H 7.475 . 1 55 12 12 TRP HE1 H 10.202 . 2 56 12 12 TRP HZ2 H 7.243 . 2 57 13 13 GLY H H 8.348 . 1 58 13 13 GLY HA2 H 3.821 . 2 59 13 13 GLY HA3 H 3.154 . 2 60 14 14 GLU H H 7.908 . 1 61 14 14 GLU HA H 4.709 . 1 62 14 14 GLU HB2 H 1.789 . 2 63 14 14 GLU HB3 H 1.441 . 2 64 14 14 GLU HG2 H 2.481 . 2 65 14 14 GLU HG3 H 2.072 . 2 66 15 15 ARG H H 9.226 . 1 67 15 15 ARG HA H 4.673 . 1 68 15 15 ARG HB2 H 1.638 . 2 69 15 15 ARG HG2 H 1.439 . 2 70 16 16 HIS H H 9.458 . 1 71 16 16 HIS HA H 5.263 . 1 72 16 16 HIS HB2 H 3.373 . 2 73 16 16 HIS HB3 H 3.295 . 2 74 16 16 HIS HD2 H 7.671 . 2 75 17 17 SER H H 8.861 . 1 76 17 17 SER HA H 4.610 . 1 77 17 17 SER HB2 H 3.867 . 2 78 17 17 SER HB3 H 3.364 . 2 79 18 18 GLY H H 7.157 . 1 80 18 18 GLY HA2 H 4.175 . 2 81 18 18 GLY HA3 H 3.538 . 2 82 19 19 LYS H H 8.418 . 1 83 19 19 LYS HB2 H 1.925 . 2 84 19 19 LYS HB3 H 1.800 . 2 85 19 19 LYS HG2 H 1.339 . 2 86 20 20 CYS HB2 H 3.226 . 2 87 23 23 GLN H H 8.372 . 1 88 23 23 GLN HA H 4.586 . 1 89 23 23 GLN HB2 H 2.788 . 2 90 23 23 GLN HB3 H 2.636 . 2 91 23 23 GLN HG2 H 1.777 . 2 92 23 23 GLN HG3 H 0.845 . 2 93 23 23 GLN HE21 H 9.038 . 2 94 25 25 GLY H H 8.619 . 1 95 25 25 GLY HA2 H 4.205 . 2 96 25 25 GLY HA3 H 3.978 . 2 97 26 26 SER H H 8.733 . 1 98 26 26 SER HA H 4.420 . 1 99 26 26 SER HB2 H 3.983 . 2 100 27 27 THR H H 7.909 . 1 101 27 27 THR HA H 3.730 . 1 102 27 27 THR HG2 H 1.085 . 1 103 28 28 TYR H H 8.213 . 1 104 28 28 TYR HA H 4.720 . 1 105 28 28 TYR HB2 H 2.909 . 2 106 28 28 TYR HB3 H 2.613 . 2 107 28 28 TYR HD2 H 6.782 . 3 108 28 28 TYR HE2 H 6.628 . 3 109 29 29 ARG H H 6.694 . 1 110 29 29 ARG HB2 H 1.899 . 2 111 29 29 ARG HB3 H 1.561 . 2 112 29 29 ARG HG2 H 1.430 . 2 113 29 29 ARG HG3 H 1.563 . 2 114 29 29 ARG HD2 H 2.530 . 2 115 29 29 ARG HD3 H 2.275 . 2 116 29 29 ARG HE H 6.696 . 1 117 30 30 LEU H H 8.720 . 1 118 30 30 LEU HA H 4.643 . 1 119 30 30 LEU HB2 H 1.656 . 2 120 30 30 LEU HD1 H 0.870 . 4 121 31 31 CYS H H 8.772 . 1 122 31 31 CYS HA H 5.482 . 1 123 31 31 CYS HB2 H 2.767 . 2 124 31 31 CYS HB3 H 3.234 . 2 125 32 32 CYS H H 9.400 . 1 126 32 32 CYS HA H 5.476 . 1 127 32 32 CYS HB2 H 3.079 . 2 128 32 32 CYS HB3 H 2.848 . 2 129 33 33 ARG H H 8.718 . 1 130 33 33 ARG HA H 4.514 . 1 131 33 33 ARG HB2 H 1.911 . 2 132 33 33 ARG HD2 H 3.169 . 2 133 34 34 ARG H H 8.415 . 1 134 34 34 ARG HA H 3.992 . 1 135 34 34 ARG HB2 H 1.718 . 2 136 34 34 ARG HB3 H 1.632 . 2 137 34 34 ARG HG2 H 1.518 . 2 138 34 34 ARG HD2 H 3.083 . 2 stop_ save_