data_18938 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; BTD-2[3,4] ; _BMRB_accession_number 18938 _BMRB_flat_file_name bmr18938.str _Entry_type original _Submission_date 2013-01-03 _Accession_date 2013-01-03 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Acyclic analogue of the theta-defensin BTD-2. Disulfide bonds join residues 2-11, 4-9, and 13-18.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Conibear Anne C. . 2 Rosengren 'K. Johan' . . 3 Daly Norelle L. . 4 'Troiera Henriques' Sonia . . 5 Craik David J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 103 "13C chemical shifts" 53 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-04-24 update BMRB 'update entry citation' 2013-02-27 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 18722 'High resolution NMR solution structure of a symmetrical theta-defensin BTD-2' 18913 '[Aba3,16]BTD-2 cyclic peptide' 18914 '[Aba3,7,12,16]BTD-2 cyclic peptide' 18931 '[Aba5,7,12,14]BTD-2 cyclic peptide' 18937 '[Aba3,5,7,12,14,16]BTD-2 cyclic peptide' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The Cyclic Cystine Ladder in -Defensins Is Important for Structure and Stability, but Not Antibacterial Activity.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23430740 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Conibear Anne C. . 2 Rosengren 'K. Johan' . . 3 Daly Norelle L. . 4 Henriques 'Sonia Troeira' . . 5 Craik David J. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 288 _Journal_issue 15 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 10830 _Page_last 10840 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name BTD-2[3,4] _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label BTD-2[3,4] $BTD-2_3_4 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_BTD-2_3_4 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common BTD-2[3,4] _Molecular_mass 2090.649 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 18 _Mol_residue_sequence RCVCRRGVCRCVCRRGVC loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ARG 2 2 CYS 3 3 VAL 4 4 CYS 5 5 ARG 6 6 ARG 7 7 GLY 8 8 VAL 9 9 CYS 10 10 ARG 11 11 CYS 12 12 VAL 13 13 CYS 14 14 ARG 15 15 ARG 16 16 GLY 17 17 VAL 18 18 CYS 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 2M2Y "Solution Structure Of The Antimicrobial Peptide Btd-2[3,4]" 100.00 18 100.00 100.00 2.92e+00 stop_ save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bonds _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name single disulfide BTD-2[3,4] 2 CYS SG BTD-2[3,4] 11 CYS SG single disulfide BTD-2[3,4] 4 CYS SG BTD-2[3,4] 9 CYS SG single disulfide BTD-2[3,4] 13 CYS SG BTD-2[3,4] 18 CYS SG stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $BTD-2_3_4 'Olive baboon' 9555 Eukaryota Metazoa Papio anubis 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 _Details $BTD-2_3_4 'chemical synthesis' . . . . . 'solid phase peptide synthesis' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.8 mM, pH 4' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BTD-2_3_4 0.8 mM 'natural abundance' DSS 10 ug 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '0.8 mM, pH 3' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BTD-2_3_4 0.8 mM 'natural abundance' DSS 10 ug 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr _Saveframe_category software _Name CcpNmr _Version 2.1 loop_ _Vendor _Address _Electronic_address CCPN . http://www.ccpn.ac.uk/software/analysis stop_ loop_ _Task 'data analysis' 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 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 500 _Details . save_ save_spectrometer_2 _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 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_DQF-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_ECOSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H ECOSY' _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 298 . K pH 4 . 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 DSS C 13 'methyl protons' ppm 0.00 internal indirect . . . 0.251449530 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 TOCSY' '2D 1H-13C HSQC' 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 BTD-2[3,4] _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 ARG HA H 4.135 0.01 1 2 1 1 ARG HB2 H 1.965 0.01 1 3 1 1 ARG HB3 H 1.851 0.01 1 4 1 1 ARG HG2 H 1.646 0.01 1 5 1 1 ARG HG3 H 1.646 0.01 1 6 1 1 ARG HD2 H 3.229 0.01 1 7 1 1 ARG HD3 H 3.229 0.01 1 8 1 1 ARG HE H 7.250 0.01 1 9 1 1 ARG CA C 55.407 0.01 1 10 1 1 ARG CB C 31.000 0.01 1 11 1 1 ARG CG C 26.349 0.01 1 12 1 1 ARG CD C 43.248 0.01 1 13 2 2 CYS H H 9.120 0.01 1 14 2 2 CYS HA H 5.160 0.01 1 15 2 2 CYS HB2 H 3.139 0.01 1 16 2 2 CYS HB3 H 2.782 0.01 1 17 2 2 CYS CA C 56.212 0.01 1 18 2 2 CYS CB C 44.855 0.01 1 19 3 3 VAL H H 8.641 0.01 1 20 3 3 VAL HA H 4.270 0.01 1 21 3 3 VAL HB H 2.037 0.01 1 22 3 3 VAL HG1 H 0.935 0.01 1 23 3 3 VAL HG2 H 0.935 0.01 1 24 3 3 VAL CA C 61.928 0.01 1 25 3 3 VAL CB C 33.852 0.01 1 26 3 3 VAL CG1 C 20.619 0.01 1 27 3 3 VAL CG2 C 20.619 0.01 1 28 4 4 CYS H H 8.982 0.01 1 29 4 4 CYS HA H 5.380 0.01 1 30 4 4 CYS HB2 H 2.759 0.01 1 31 4 4 CYS HB3 H 3.094 0.01 1 32 4 4 CYS CA C 55.303 0.01 1 33 4 4 CYS CB C 46.302 0.01 1 34 5 5 ARG H H 8.689 0.01 1 35 5 5 ARG HA H 4.483 0.01 1 36 5 5 ARG HB2 H 1.785 0.01 1 37 5 5 ARG HB3 H 1.785 0.01 1 38 5 5 ARG HG2 H 1.651 0.01 1 39 5 5 ARG HG3 H 1.562 0.01 1 40 5 5 ARG HD2 H 3.214 0.01 1 41 5 5 ARG HD3 H 3.214 0.01 1 42 5 5 ARG HE H 7.232 0.01 1 43 5 5 ARG CA C 55.816 0.01 1 44 5 5 ARG CB C 32.319 0.01 1 45 5 5 ARG CG C 27.301 0.01 1 46 5 5 ARG CD C 43.152 0.01 1 47 6 6 ARG H H 9.216 0.01 1 48 6 6 ARG HA H 4.021 0.01 1 49 6 6 ARG HB2 H 1.824 0.01 1 50 6 6 ARG HB3 H 2.036 0.01 1 51 6 6 ARG HG2 H 1.620 0.01 1 52 6 6 ARG HG3 H 1.620 0.01 1 53 6 6 ARG HD2 H 3.227 0.01 1 54 6 6 ARG HD3 H 3.227 0.01 1 55 6 6 ARG HE H 7.225 0.01 1 56 6 6 ARG CA C 56.806 0.01 1 57 6 6 ARG CB C 28.812 0.01 1 58 6 6 ARG CG C 27.624 0.01 1 59 6 6 ARG CD C 43.358 0.01 1 60 7 7 GLY H H 8.645 0.01 1 61 7 7 GLY HA2 H 3.639 0.01 1 62 7 7 GLY HA3 H 4.165 0.01 1 63 7 7 GLY CA C 45.197 0.01 1 64 8 8 VAL H H 7.899 0.01 1 65 8 8 VAL HA H 4.215 0.01 1 66 8 8 VAL HB H 2.116 0.01 1 67 8 8 VAL HG1 H 0.935 0.01 1 68 8 8 VAL HG2 H 0.935 0.01 1 69 8 8 VAL CA C 62.144 0.01 1 70 8 8 VAL CB C 33.034 0.01 1 71 8 8 VAL CG1 C 20.986 0.01 1 72 8 8 VAL CG2 C 20.986 0.01 1 73 9 9 CYS H H 8.983 0.01 1 74 9 9 CYS HA H 5.254 0.01 1 75 9 9 CYS HB2 H 2.815 0.01 1 76 9 9 CYS HB3 H 3.044 0.01 1 77 9 9 CYS CA C 55.055 0.01 1 78 9 9 CYS CB C 44.978 0.01 1 79 10 10 ARG H H 8.755 0.01 1 80 10 10 ARG HA H 4.635 0.01 1 81 10 10 ARG HB2 H 1.783 0.01 1 82 10 10 ARG HB3 H 1.872 0.01 1 83 10 10 ARG HG2 H 1.629 0.01 1 84 10 10 ARG HG3 H 1.629 0.01 1 85 10 10 ARG HD2 H 3.217 0.01 1 86 10 10 ARG HD3 H 3.217 0.01 1 87 10 10 ARG HE H 7.209 0.01 1 88 10 10 ARG CA C 56.114 0.01 1 89 10 10 ARG CB C 31.660 0.01 1 90 10 10 ARG CD C 43.179 0.01 1 91 11 11 CYS H H 8.882 0.01 1 92 11 11 CYS HA H 5.157 0.01 1 93 11 11 CYS HB2 H 3.091 0.01 1 94 11 11 CYS HB3 H 3.029 0.01 1 95 11 11 CYS CA C 55.303 0.01 1 96 11 11 CYS CB C 44.671 0.01 1 97 12 12 VAL H H 8.356 0.01 1 98 12 12 VAL HA H 4.206 0.01 1 99 12 12 VAL HB H 2.042 0.01 1 100 12 12 VAL HG1 H 0.933 0.01 1 101 12 12 VAL HG2 H 0.933 0.01 1 102 12 12 VAL CA C 62.144 0.01 1 103 12 12 VAL CB C 33.336 0.01 1 104 12 12 VAL CG1 C 20.652 0.01 1 105 12 12 VAL CG2 C 20.652 0.01 1 106 13 13 CYS H H 8.747 0.01 1 107 13 13 CYS HA H 4.934 0.01 1 108 13 13 CYS HB2 H 3.047 0.01 1 109 13 13 CYS HB3 H 2.944 0.01 1 110 13 13 CYS CA C 55.510 0.01 1 111 13 13 CYS CB C 44.711 0.01 1 112 14 14 ARG H H 8.681 0.01 1 113 14 14 ARG HA H 4.335 0.01 1 114 14 14 ARG HB2 H 1.801 0.01 1 115 14 14 ARG HB3 H 1.801 0.01 1 116 14 14 ARG HG2 H 1.653 0.01 1 117 14 14 ARG HG3 H 1.653 0.01 1 118 14 14 ARG HD2 H 3.216 0.01 1 119 14 14 ARG HD3 H 3.216 0.01 1 120 14 14 ARG HE H 7.229 0.01 1 121 14 14 ARG CA C 56.741 0.01 1 122 14 14 ARG CB C 30.988 0.01 1 123 14 14 ARG CG C 26.380 0.01 1 124 14 14 ARG CD C 43.248 0.01 1 125 15 15 ARG H H 8.754 0.01 1 126 15 15 ARG HA H 4.133 0.01 1 127 15 15 ARG HB2 H 1.858 0.01 1 128 15 15 ARG HB3 H 1.976 0.01 1 129 15 15 ARG HG2 H 1.607 0.01 1 130 15 15 ARG HG3 H 1.607 0.01 1 131 15 15 ARG HD2 H 3.220 0.01 1 132 15 15 ARG HD3 H 3.220 0.01 1 133 15 15 ARG HE H 7.208 0.01 1 134 15 15 ARG CA C 56.698 0.01 1 135 15 15 ARG CB C 29.558 0.01 1 136 15 15 ARG CG C 27.317 0.01 1 137 15 15 ARG CD C 43.275 0.01 1 138 16 16 GLY H H 8.435 0.01 1 139 16 16 GLY HA2 H 4.190 0.01 1 140 16 16 GLY HA3 H 3.684 0.01 1 141 16 16 GLY CA C 45.326 0.01 1 142 17 17 VAL H H 7.879 0.01 1 143 17 17 VAL HA H 4.186 0.01 1 144 17 17 VAL HB H 2.129 0.01 1 145 17 17 VAL HG1 H 0.965 0.01 1 146 17 17 VAL HG2 H 0.965 0.01 1 147 17 17 VAL CA C 62.445 0.01 1 148 17 17 VAL CB C 32.874 0.01 1 149 17 17 VAL CG1 C 21.162 0.01 1 150 17 17 VAL CG2 C 21.162 0.01 1 151 18 18 CYS H H 8.401 0.01 1 152 18 18 CYS HA H 4.600 0.01 1 153 18 18 CYS HB2 H 3.231 0.01 1 154 18 18 CYS HB3 H 2.996 0.01 1 155 18 18 CYS CA C 55.215 0.01 1 156 18 18 CYS CB C 42.994 0.01 1 stop_ save_