data_18684 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Identification of the Structural Traits Mediating the Antimicrobial Activity of a Chimeric Peptide of HBD2 and HBD3 ; _BMRB_accession_number 18684 _BMRB_flat_file_name bmr18684.str _Entry_type original _Submission_date 2012-08-30 _Accession_date 2012-08-30 _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 Spudy Bjorn . . 2 Soennichsen Frank D. . 3 Waetzig Georg H. . 4 Groetzinger Joachim . . 5 Jung Sascha . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 134 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-08-12 original author . stop_ _Original_release_date 2013-08-12 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Identification of structural traits that increase the antimicrobial activity of a chimeric peptide of human beta-defensins 2 and 3' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22995312 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Spudy Bjorn . . 2 Soennichsen Frank D. . 3 Waetzig Georg H. . 4 Groetzinger Joachim . . 5 Jung Sascha . . stop_ _Journal_abbreviation 'Biochem. Biophys. Res. Commun.' _Journal_volume 427 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 207 _Page_last 211 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Chimeric Peptide of HBD2 and HBD3' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Chimeric Peptide of HBD2 and HBD3' $HBD2_HBD3 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_HBD2_HBD3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 4982.087 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 44 _Mol_residue_sequence ; GIINTLQKYYCRVRGAICHP VFCPRRYKQIGTCGLPGTKC CKKP ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ILE 3 ILE 4 ASN 5 THR 6 LEU 7 GLN 8 LYS 9 TYR 10 TYR 11 CYS 12 ARG 13 VAL 14 ARG 15 GLY 16 ALA 17 ILE 18 CYS 19 HIS 20 PRO 21 VAL 22 PHE 23 CYS 24 PRO 25 ARG 26 ARG 27 TYR 28 LYS 29 GLN 30 ILE 31 GLY 32 THR 33 CYS 34 GLY 35 LEU 36 PRO 37 GLY 38 THR 39 LYS 40 CYS 41 CYS 42 LYS 43 LYS 44 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-22 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 2LXO "Identification Of The Structural Traits Mediating The Antimicrobial Activity Of A Chimeric Peptide Of Hbd2 And Hbd3" 100.00 44 100.00 100.00 5.32e-22 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $HBD2_HBD3 . . . . . . 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 $HBD2_HBD3 '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 $HBD2_HBD3 0.15 mM 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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 '20 mM sodium phosphat' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 . K pH 4.6 . pH pressure 1 . atm 'ionic strength' 0.02 . M 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 water H 1 protons ppm 4.76 internal direct . . . 1.0 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 'Chimeric Peptide of HBD2 and HBD3' _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 6 6 LEU H H 8.3230 . 1 2 6 6 LEU HA H 4.1740 . 1 3 6 6 LEU HB2 H 1.8420 . 2 4 6 6 LEU HB3 H 1.4770 . 2 5 6 6 LEU HG H 1.1880 . 1 6 6 6 LEU HD1 H 0.8790 . 2 7 7 7 GLN H H 8.5550 . 1 8 7 7 GLN HB2 H 2.8390 . 2 9 7 7 GLN HG2 H 3.2540 . 2 10 7 7 GLN HG3 H 2.9480 . 2 11 8 8 LYS H H 8.1300 . 1 12 8 8 LYS HA H 4.1800 . 1 13 8 8 LYS HB2 H 2.3550 . 2 14 8 8 LYS HG2 H 1.8960 . 2 15 8 8 LYS HG3 H 1.2110 . 2 16 8 8 LYS HD2 H 2.0300 . 2 17 8 8 LYS HE2 H 3.1340 . 2 18 9 9 TYR H H 8.0040 . 1 19 9 9 TYR HA H 4.0710 . 1 20 9 9 TYR HB2 H 1.6440 . 2 21 9 9 TYR HD1 H 7.1040 . 3 22 9 9 TYR HE1 H 6.8170 . 3 23 10 10 TYR H H 7.8620 . 1 24 10 10 TYR HA H 4.4010 . 1 25 10 10 TYR HB2 H 2.9640 . 2 26 10 10 TYR HB3 H 2.8720 . 2 27 10 10 TYR HD1 H 6.9290 . 3 28 10 10 TYR HE1 H 6.7490 . 3 29 11 11 CYS H H 8.2170 . 1 30 11 11 CYS HA H 4.3120 . 1 31 11 11 CYS HB2 H 1.7030 . 2 32 11 11 CYS HB3 H 1.6260 . 2 33 18 18 CYS H H 8.7040 . 1 34 18 18 CYS HA H 5.7040 . 1 35 18 18 CYS HB2 H 2.9250 . 2 36 18 18 CYS HB3 H 2.7780 . 2 37 19 19 HIS H H 9.7280 . 1 38 19 19 HIS HA H 4.9280 . 1 39 19 19 HIS HB2 H 3.1960 . 2 40 19 19 HIS HB3 H 2.5910 . 2 41 19 19 HIS HD2 H 7.2420 . 1 42 19 19 HIS HE2 H 7.8780 . 1 43 20 20 PRO HA H 4.4420 . 1 44 20 20 PRO HB3 H 2.2710 . 2 45 20 20 PRO HG2 H 1.8800 . 2 46 21 21 VAL H H 8.7530 . 1 47 21 21 VAL HA H 3.3190 . 1 48 21 21 VAL HB H 2.5430 . 1 49 21 21 VAL HG1 H 0.9230 . 2 50 21 21 VAL HG2 H 0.9790 . 2 51 22 22 PHE H H 9.3530 . 1 52 22 22 PHE HA H 4.9150 . 1 53 22 22 PHE HB2 H 3.0920 . 2 54 22 22 PHE HB3 H 3.0520 . 2 55 22 22 PHE HD1 H 7.0800 . 3 56 22 22 PHE HE1 H 7.2970 . 3 57 22 22 PHE HZ H 7.3710 . 1 58 23 23 CYS H H 8.9970 . 1 59 23 23 CYS HA H 5.0250 . 1 60 23 23 CYS HB2 H 2.8020 . 2 61 23 23 CYS HB3 H 2.7390 . 2 62 24 24 PRO HA H 4.3240 . 1 63 24 24 PRO HB3 H 2.0950 . 2 64 24 24 PRO HG2 H 1.4340 . 2 65 25 25 ARG H H 8.4140 . 1 66 25 25 ARG HA H 4.0430 . 1 67 25 25 ARG HB2 H 1.8120 . 2 68 26 26 ARG H H 8.6330 . 1 69 26 26 ARG HA H 3.8700 . 1 70 26 26 ARG HB2 H 2.3460 . 2 71 26 26 ARG HB3 H 1.9440 . 2 72 26 26 ARG HG2 H 1.6010 . 2 73 27 27 TYR H H 8.4020 . 1 74 27 27 TYR HA H 4.6190 . 1 75 27 27 TYR HB2 H 3.3220 . 2 76 27 27 TYR HB3 H 2.4130 . 2 77 27 27 TYR HD2 H 6.8610 . 3 78 27 27 TYR HE2 H 6.7590 . 3 79 28 28 LYS H H 8.6880 . 1 80 28 28 LYS HA H 4.6120 . 1 81 28 28 LYS HB2 H 1.7720 . 2 82 28 28 LYS HG2 H 1.4340 . 2 83 28 28 LYS HG3 H 1.3450 . 2 84 28 28 LYS HD2 H 1.6460 . 2 85 28 28 LYS HE2 H 2.9350 . 2 86 29 29 GLN H H 9.0940 . 1 87 29 29 GLN HA H 4.8680 . 1 88 29 29 GLN HB2 H 2.1200 . 2 89 29 29 GLN HG2 H 2.4720 . 2 90 29 29 GLN HE21 H 7.1740 . 2 91 29 29 GLN HE22 H 7.2700 . 2 92 30 30 ILE H H 8.8990 . 1 93 30 30 ILE HA H 4.7460 . 1 94 30 30 ILE HB H 2.1390 . 1 95 30 30 ILE HG12 H 0.8810 . 2 96 30 30 ILE HD1 H 0.7950 . 1 97 31 31 GLY H H 7.6600 . 1 98 31 31 GLY HA2 H 4.4760 . 2 99 31 31 GLY HA3 H 4.1750 . 2 100 32 32 THR H H 8.8460 . 1 101 32 32 THR HA H 4.9850 . 1 102 33 33 CYS H H 7.6340 . 1 103 33 33 CYS HA H 4.8920 . 1 104 33 33 CYS HB2 H 3.3220 . 2 105 33 33 CYS HB3 H 3.1700 . 2 106 36 36 PRO HA H 4.2730 . 1 107 36 36 PRO HB2 H 1.8980 . 2 108 36 36 PRO HB3 H 2.3250 . 2 109 36 36 PRO HG2 H 1.6110 . 2 110 36 36 PRO HD2 H 4.1970 . 2 111 37 37 GLY H H 8.4750 . 1 112 37 37 GLY HA2 H 3.9940 . 2 113 37 37 GLY HA3 H 3.9160 . 2 114 38 38 THR H H 7.7040 . 1 115 38 38 THR HA H 4.4250 . 1 116 38 38 THR HB H 3.8780 . 1 117 38 38 THR HG2 H 1.0560 . 1 118 39 39 LYS H H 8.6470 . 1 119 39 39 LYS HA H 4.5600 . 1 120 39 39 LYS HB2 H 1.7160 . 2 121 39 39 LYS HG3 H 1.1960 . 2 122 39 39 LYS HD2 H 1.5360 . 2 123 40 40 CYS H H 8.2330 . 1 124 40 40 CYS HA H 5.1220 . 1 125 40 40 CYS HB2 H 2.6420 . 2 126 40 40 CYS HB3 H 2.2870 . 2 127 41 41 CYS H H 9.6260 . 1 128 41 41 CYS HA H 5.5490 . 1 129 41 41 CYS HB2 H 2.8080 . 2 130 42 42 LYS H H 9.8520 . 1 131 42 42 LYS HA H 4.7040 . 1 132 42 42 LYS HB2 H 1.8410 . 2 133 42 42 LYS HG2 H 1.3160 . 2 134 42 42 LYS HD2 H 1.5600 . 2 stop_ save_