data_18146 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Insight into the antimicrobial activities based on the Structure-activity relationships of coprisin isolated from the Dung Beetle, Copris tripartitus ; _BMRB_accession_number 18146 _BMRB_flat_file_name bmr18146.str _Entry_type original _Submission_date 2011-12-16 _Accession_date 2011-12-16 _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 Kim Yangmee . . 2 Kim Jin-Kyoung . . 3 Lee Eunjung . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 223 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-13 update BMRB 'update entry citation' 2012-11-15 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Insight into the antimicrobial activities of coprisin isolated from the dung beetle, Copris tripartitus, revealed by structure-activity relationships.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23137439 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lee Eunjung . . 2 Kim Jin-Kyoung . . 3 Shin Soyoung . . 4 Jeong Ki-Woong . . 5 Shin Areum . . 6 Lee Juneyoung . . 7 Lee 'Dong Gun' . . 8 Hwang Jae-Sam . . 9 Kim Yangmee . . stop_ _Journal_abbreviation 'Biochim. Biophys. Acta' _Journal_name_full 'Biochimica et biophysica acta' _Journal_volume 1828 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 271 _Page_last 283 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name coprisin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label coprisin $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 4482.301 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 44 _Mol_residue_sequence ; VTCDVLSFEAKGIAVNHSAC ALHCIALRKKGGSCQNGVCV CRNX ; loop_ _Residue_seq_code _Residue_label 1 VAL 2 THR 3 CYS 4 ASP 5 VAL 6 LEU 7 SER 8 PHE 9 GLU 10 ALA 11 LYS 12 GLY 13 ILE 14 ALA 15 VAL 16 ASN 17 HIS 18 SER 19 ALA 20 CYS 21 ALA 22 LEU 23 HIS 24 CYS 25 ILE 26 ALA 27 LEU 28 ARG 29 LYS 30 LYS 31 GLY 32 GLY 33 SER 34 CYS 35 GLN 36 ASN 37 GLY 38 VAL 39 CYS 40 VAL 41 CYS 42 ARG 43 ASN 44 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 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 2LN4 "Insight Into The Antimicrobial Activities Based On The Structure- Activity Relationships Of Coprisin Isolated From The Dung Bee" 97.73 44 100.00 100.00 5.92e-21 GB ABP97087 "coprisin [Copris tripartitus]" 97.73 80 100.00 100.00 2.49e-21 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'AMINO GROUP' _BMRB_code NH2 _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N HN1 ? ? SING N HN2 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity Beetle 438892 Eukaryota Metazoa Copris tripartitus 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' . synthetic peptide . 'synthetic peptide' 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 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _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_ save_2D_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 4.3 . pH 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 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 $conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name coprisin _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 VAL HA H 3.895 0.002 1 2 1 1 VAL HB H 2.097 0.007 1 3 1 1 VAL HG1 H 0.872 0.008 2 4 2 2 THR HA H 4.435 0.001 1 5 2 2 THR HB H 4.249 0.006 1 6 2 2 THR HG2 H 1.256 0.003 1 7 3 3 CYS H H 8.413 0.011 1 8 3 3 CYS HA H 4.564 0.006 1 9 3 3 CYS HB2 H 3.039 0.006 2 10 3 3 CYS HB3 H 2.937 0.001 2 11 4 4 ASP H H 8.447 0.010 1 12 4 4 ASP HA H 4.567 0.002 1 13 4 4 ASP HB2 H 2.657 0.004 2 14 4 4 ASP HB3 H 2.657 0.004 2 15 5 5 VAL H H 8.068 0.010 1 16 5 5 VAL HA H 3.986 0.005 1 17 5 5 VAL HB H 2.048 0.008 1 18 5 5 VAL HG1 H 0.918 0.003 2 19 5 5 VAL HG2 H 0.841 0.005 2 20 6 6 LEU H H 8.067 0.013 1 21 6 6 LEU HA H 4.296 0.006 1 22 6 6 LEU HB2 H 1.682 0.005 2 23 6 6 LEU HB3 H 1.682 0.005 2 24 6 6 LEU HG H 1.609 0.005 1 25 6 6 LEU HD1 H 0.860 0.006 2 26 6 6 LEU HD2 H 0.798 0.005 2 27 7 7 SER H H 8.115 0.010 1 28 7 7 SER HA H 4.352 0.003 1 29 7 7 SER HB2 H 3.843 0.007 2 30 7 7 SER HB3 H 3.843 0.007 2 31 8 8 PHE H H 8.116 0.014 1 32 8 8 PHE HA H 4.555 0.006 1 33 8 8 PHE HB2 H 3.129 0.008 2 34 8 8 PHE HB3 H 3.129 0.008 2 35 8 8 PHE HD1 H 7.248 0.005 3 36 8 8 PHE HD2 H 7.248 0.005 3 37 8 8 PHE HE1 H 7.347 0.010 3 38 8 8 PHE HE2 H 7.347 0.010 3 39 8 8 PHE HZ H 7.248 0.005 1 40 9 9 GLU H H 8.232 0.006 1 41 9 9 GLU HA H 4.217 0.001 1 42 9 9 GLU HB2 H 2.049 0.002 2 43 9 9 GLU HB3 H 1.952 0.002 2 44 9 9 GLU HG2 H 2.280 0.005 2 45 9 9 GLU HG3 H 2.280 0.005 2 46 10 10 ALA H H 8.068 0.011 1 47 10 10 ALA HA H 4.285 0.005 1 48 10 10 ALA HB H 1.417 0.007 1 49 11 11 LYS H H 8.175 0.014 1 50 11 11 LYS HA H 4.277 0.004 1 51 11 11 LYS HB2 H 1.864 0.004 2 52 11 11 LYS HB3 H 1.864 0.004 2 53 11 11 LYS HG2 H 1.413 0.007 2 54 11 11 LYS HG3 H 1.413 0.007 2 55 12 12 GLY H H 8.364 0.015 1 56 12 12 GLY HA2 H 4.013 0.009 2 57 12 12 GLY HA3 H 3.869 0.005 2 58 13 13 ILE H H 7.857 0.010 1 59 13 13 ILE HA H 4.155 0.003 1 60 13 13 ILE HB H 1.872 0.006 1 61 13 13 ILE HG12 H 1.423 0.004 2 62 13 13 ILE HG13 H 1.423 0.004 2 63 13 13 ILE HG2 H 1.159 0.007 1 64 13 13 ILE HD1 H 0.905 0.004 1 65 14 14 ALA H H 8.305 0.010 1 66 14 14 ALA HA H 4.356 0.005 1 67 14 14 ALA HB H 1.371 0.002 1 68 15 15 VAL H H 8.066 0.009 1 69 15 15 VAL HA H 3.992 0.004 1 70 15 15 VAL HB H 2.013 0.005 1 71 15 15 VAL HG1 H 0.918 0.004 2 72 15 15 VAL HG2 H 0.850 0.003 2 73 16 16 ASN H H 8.327 0.015 1 74 16 16 ASN HA H 4.617 0.016 1 75 16 16 ASN HB2 H 2.779 0.005 2 76 16 16 ASN HB3 H 2.779 0.005 2 77 16 16 ASN HD21 H 6.888 0.003 2 78 16 16 ASN HD22 H 7.613 0.010 2 79 17 17 HIS H H 8.355 0.002 1 80 17 17 HIS HA H 4.758 0.004 1 81 17 17 HIS HB2 H 3.352 0.007 2 82 17 17 HIS HB3 H 3.113 0.005 2 83 17 17 HIS HD2 H 7.250 0.002 1 84 17 17 HIS HE1 H 8.503 0.001 1 85 18 18 SER H H 8.176 0.012 1 86 18 18 SER HA H 4.475 0.004 1 87 18 18 SER HB2 H 4.133 0.001 2 88 18 18 SER HB3 H 4.030 0.004 2 89 19 19 ALA H H 8.593 0.007 1 90 19 19 ALA HA H 4.107 0.008 1 91 19 19 ALA HB H 1.466 0.012 1 92 20 20 CYS H H 8.662 0.004 1 93 20 20 CYS HA H 4.541 0.011 1 94 20 20 CYS HB2 H 3.165 0.005 2 95 20 20 CYS HB3 H 2.569 0.006 2 96 21 21 ALA H H 8.149 0.010 1 97 21 21 ALA HA H 3.691 0.006 1 98 21 21 ALA HB H 1.572 0.001 1 99 22 22 LEU H H 8.182 0.010 1 100 22 22 LEU HA H 3.978 0.004 1 101 22 22 LEU HB2 H 1.799 0.009 2 102 22 22 LEU HB3 H 1.799 0.009 2 103 22 22 LEU HG H 1.523 0.004 1 104 22 22 LEU HD1 H 0.856 0.007 2 105 23 23 HIS H H 8.110 0.009 1 106 23 23 HIS HA H 4.396 0.006 1 107 23 23 HIS HB2 H 3.682 0.007 2 108 23 23 HIS HB3 H 3.286 0.008 2 109 23 23 HIS HD2 H 7.066 0.001 1 110 23 23 HIS HE1 H 8.631 0.001 1 111 24 24 CYS H H 8.293 0.006 1 112 24 24 CYS HA H 4.074 0.003 1 113 24 24 CYS HB2 H 2.605 0.004 2 114 24 24 CYS HB3 H 2.605 0.004 2 115 25 25 ILE H H 8.599 0.005 1 116 25 25 ILE HA H 4.097 0.007 1 117 25 25 ILE HB H 1.807 0.002 1 118 25 25 ILE HG12 H 1.538 0.005 2 119 25 25 ILE HG13 H 1.073 0.005 2 120 25 25 ILE HG2 H 0.929 0.003 1 121 25 25 ILE HD1 H 0.785 0.003 1 122 26 26 ALA H H 7.923 0.004 1 123 26 26 ALA HA H 4.218 0.003 1 124 26 26 ALA HB H 1.537 0.002 1 125 27 27 LEU H H 7.139 0.003 1 126 27 27 LEU HA H 4.297 0.009 1 127 27 27 LEU HB2 H 1.728 0.007 2 128 27 27 LEU HB3 H 1.728 0.007 2 129 27 27 LEU HG H 1.504 0.010 1 130 27 27 LEU HD1 H 0.752 0.005 2 131 27 27 LEU HD2 H 0.661 0.006 2 132 28 28 ARG H H 8.177 0.009 1 133 28 28 ARG HA H 3.978 0.003 1 134 28 28 ARG HB2 H 2.218 0.004 2 135 28 28 ARG HB3 H 2.076 0.005 2 136 28 28 ARG HG2 H 1.574 0.006 2 137 28 28 ARG HG3 H 1.574 0.006 2 138 28 28 ARG HD2 H 3.225 0.005 2 139 28 28 ARG HD3 H 3.225 0.005 2 140 28 28 ARG HE H 7.176 0.005 1 141 29 29 LYS H H 7.892 0.005 1 142 29 29 LYS HA H 4.808 0.004 1 143 29 29 LYS HB2 H 2.164 0.002 2 144 29 29 LYS HB3 H 2.164 0.002 2 145 29 29 LYS HG2 H 1.541 0.005 2 146 29 29 LYS HG3 H 1.317 0.004 2 147 29 29 LYS HD2 H 1.622 0.007 2 148 29 29 LYS HD3 H 1.622 0.007 2 149 29 29 LYS HE2 H 2.883 0.004 2 150 29 29 LYS HE3 H 2.883 0.004 2 151 30 30 LYS H H 8.277 0.005 1 152 30 30 LYS HA H 4.225 0.003 1 153 30 30 LYS HB2 H 1.803 0.006 2 154 30 30 LYS HB3 H 1.803 0.006 2 155 30 30 LYS HG2 H 1.520 0.005 2 156 30 30 LYS HG3 H 1.392 0.011 2 157 30 30 LYS HD2 H 1.619 0.005 2 158 30 30 LYS HD3 H 1.619 0.005 2 159 30 30 LYS HE2 H 2.976 0.005 2 160 30 30 LYS HE3 H 2.976 0.005 2 161 30 30 LYS HZ H 7.543 0.020 1 162 31 31 GLY H H 7.545 0.007 1 163 31 31 GLY HA2 H 4.221 0.002 2 164 31 31 GLY HA3 H 3.767 0.002 2 165 32 32 GLY H H 8.282 0.020 1 166 32 32 GLY HA2 H 4.545 0.019 2 167 32 32 GLY HA3 H 4.348 0.009 2 168 33 33 SER H H 8.368 0.009 1 169 33 33 SER HA H 4.595 0.004 1 170 33 33 SER HB2 H 3.854 0.011 2 171 33 33 SER HB3 H 3.777 0.007 2 172 34 34 CYS H H 9.205 0.002 1 173 34 34 CYS HA H 5.137 0.004 1 174 34 34 CYS HB2 H 2.945 0.006 2 175 34 34 CYS HB3 H 2.945 0.006 2 176 35 35 GLN H H 9.368 0.006 1 177 35 35 GLN HA H 4.610 0.007 1 178 35 35 GLN HB2 H 2.027 0.008 2 179 35 35 GLN HB3 H 1.907 0.005 2 180 35 35 GLN HG2 H 2.278 0.006 2 181 35 35 GLN HG3 H 2.278 0.006 2 182 35 35 GLN HE21 H 6.805 0.001 2 183 35 35 GLN HE22 H 7.298 0.035 2 184 36 36 ASN H H 9.558 0.012 1 185 36 36 ASN HA H 4.364 0.003 1 186 36 36 ASN HB2 H 3.069 0.007 2 187 36 36 ASN HB3 H 2.745 0.007 2 188 36 36 ASN HD21 H 6.923 0.025 2 189 36 36 ASN HD22 H 7.613 0.001 2 190 37 37 GLY H H 8.517 0.015 1 191 37 37 GLY HA2 H 4.205 0.001 2 192 37 37 GLY HA3 H 3.616 0.004 2 193 38 38 VAL H H 7.686 0.010 1 194 38 38 VAL HA H 4.273 0.006 1 195 38 38 VAL HB H 2.045 0.004 1 196 38 38 VAL HG1 H 0.891 0.002 2 197 39 39 CYS H H 8.665 0.003 1 198 39 39 CYS HA H 4.797 0.004 1 199 39 39 CYS HB2 H 2.792 0.006 2 200 39 39 CYS HB3 H 2.589 0.013 2 201 40 40 VAL H H 8.947 0.004 1 202 40 40 VAL HA H 4.276 0.002 1 203 40 40 VAL HB H 2.084 0.007 1 204 40 40 VAL HG1 H 0.979 0.002 2 205 40 40 VAL HG2 H 0.939 0.005 2 206 41 41 CYS H H 8.999 0.013 1 207 41 41 CYS HA H 5.456 0.007 1 208 41 41 CYS HB2 H 3.027 0.005 2 209 41 41 CYS HB3 H 2.760 0.003 2 210 42 42 ARG H H 8.489 0.007 1 211 42 42 ARG HA H 4.530 0.006 1 212 42 42 ARG HB2 H 1.778 0.005 2 213 42 42 ARG HB3 H 1.778 0.005 2 214 42 42 ARG HG2 H 1.578 0.002 2 215 42 42 ARG HG3 H 1.506 0.006 2 216 42 42 ARG HD2 H 3.122 0.007 2 217 42 42 ARG HD3 H 3.122 0.007 2 218 42 42 ARG HE H 7.242 0.004 1 219 43 43 ASN H H 8.279 0.010 1 220 43 43 ASN HB2 H 2.814 0.009 2 221 43 43 ASN HB3 H 2.596 0.012 2 222 43 43 ASN HD21 H 6.894 0.030 2 223 43 43 ASN HD22 H 7.521 0.032 2 stop_ save_