data_25947 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of KYE28A in lipopolysachharide ; _BMRB_accession_number 25947 _BMRB_flat_file_name bmr25947.str _Entry_type original _Submission_date 2016-01-11 _Accession_date 2016-01-11 _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 Bhunia Anirban . . 2 Malmsten Martin . . 3 Datta Aritreyee . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 147 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-07-21 update BMRB 'update entry citation' 2016-05-23 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 25946 'KYE28 and lipopolysachharide' stop_ _Original_release_date 2016-05-23 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Role of Aromatic Amino Acids in Lipopolysaccharide and Membrane Interactions of Antimicrobial Peptides for Use in Plant Disease Control ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27137928 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bhunia Anirban . . 2 Malmsten Martin . . 3 Datta Aritreyee . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 291 _Journal_issue 25 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 13301 _Page_last 13317 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'KYE28A in lipopolysachharide' _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 3283.888 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 28 _Mol_residue_sequence ; KYEITTIHNLARKLTHRLAR RNAGATLR ; loop_ _Residue_seq_code _Residue_label 1 LYS 2 TYR 3 GLU 4 ILE 5 THR 6 THR 7 ILE 8 HIS 9 ASN 10 LEU 11 ALA 12 ARG 13 LYS 14 LEU 15 THR 16 HIS 17 ARG 18 LEU 19 ALA 20 ARG 21 ARG 22 ASN 23 ALA 24 GLY 25 ALA 26 THR 27 LEU 28 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity . . . . . . 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' . . . . . 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' TSP 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 'Ascend TM' _Field_strength 700 _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_ ####################### # 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 . M pH 4.5 . 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 TSP 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 TOCSY' '2D 1H-1H NOESY' 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 2 2 TYR H H 8.713 -0.035 1 2 2 2 TYR HA H 4.587 0.002 1 3 2 2 TYR HB2 H 3.240 0.008 2 4 2 2 TYR HB3 H 3.240 0.008 2 5 2 2 TYR HD1 H 7.120 0.009 2 6 2 2 TYR HD2 H 7.120 0.009 2 7 2 2 TYR HE1 H 6.811 0.005 2 8 2 2 TYR HE2 H 6.811 0.005 2 9 3 3 GLU H H 8.321 0.003 1 10 3 3 GLU HA H 4.377 0.011 1 11 3 3 GLU HB2 H 1.992 -0.005 1 12 3 3 GLU HB3 H 1.859 0.004 1 13 3 3 GLU HG2 H 2.316 -0.002 2 14 3 3 GLU HG3 H 2.316 -0.002 2 15 4 4 ILE H H 8.284 0.007 1 16 4 4 ILE HA H 4.422 -0.019 1 17 4 4 ILE HB H 1.846 0.008 1 18 4 4 ILE HG12 H 1.499 0.003 1 19 4 4 ILE HG2 H 0.926 0.006 1 20 5 5 THR H H 8.145 -0.006 1 21 5 5 THR HA H 4.388 0.003 1 22 5 5 THR HB H 4.156 0.002 1 23 5 5 THR HG2 H 1.167 0.010 1 24 6 6 THR H H 8.197 0.002 1 25 6 6 THR HA H 4.322 0.004 1 26 6 6 THR HB H 4.173 0.001 1 27 6 6 THR HG2 H 1.140 -0.004 1 28 7 7 ILE H H 8.108 0.004 1 29 7 7 ILE HA H 4.905 0.005 1 30 7 7 ILE HB H 1.813 0.003 1 31 7 7 ILE HG12 H 0.837 0.002 1 32 7 7 ILE HG2 H 1.390 0.001 1 33 8 8 HIS H H 8.626 0.004 1 34 8 8 HIS HA H 4.725 0.003 1 35 8 8 HIS HB2 H 3.249 0.002 1 36 8 8 HIS HB3 H 3.140 0.008 1 37 8 8 HIS HD2 H 7.278 0.002 1 38 9 9 ASN H H 8.495 0.003 1 39 9 9 ASN HA H 4.677 0.004 1 40 9 9 ASN HB2 H 2.813 0.003 2 41 9 9 ASN HB3 H 2.813 0.003 2 42 10 10 LEU HA H 4.306 0.001 1 43 10 10 LEU HB2 H 1.624 0.008 2 44 10 10 LEU HB3 H 1.624 0.008 2 45 10 10 LEU HG H 1.577 0.006 1 46 10 10 LEU HD1 H 0.869 0.004 2 47 10 10 LEU HD2 H 0.869 0.004 2 48 10 10 LEU H H 8.336 0.005 1 49 11 11 ALA H H 8.267 0.002 1 50 11 11 ALA HA H 4.283 0.003 1 51 11 11 ALA HB H 1.386 0.002 1 52 12 12 ARG H H 8.209 0.002 1 53 12 12 ARG HA H 4.374 0.002 1 54 12 12 ARG HB2 H 1.755 0.002 2 55 12 12 ARG HB3 H 1.755 0.002 2 56 12 12 ARG HG2 H 1.662 0.002 2 57 12 12 ARG HG3 H 1.662 0.002 2 58 13 13 LYS H H 8.361 0.004 1 59 13 13 LYS HA H 4.297 0.002 1 60 13 13 LYS HB2 H 1.755 0.005 2 61 13 13 LYS HB3 H 1.755 0.005 2 62 13 13 LYS HG2 H 1.454 0.004 2 63 13 13 LYS HG3 H 1.454 0.004 2 64 13 13 LYS HD2 H 1.674 0.003 2 65 13 13 LYS HD3 H 1.674 0.003 2 66 14 14 LEU H H 8.419 0.003 1 67 14 14 LEU HA H 4.351 0.002 1 68 14 14 LEU HB2 H 1.630 0.001 2 69 14 14 LEU HB3 H 1.630 0.001 2 70 14 14 LEU HG H 1.579 0.002 1 71 14 14 LEU HD1 H 0.882 0.002 2 72 14 14 LEU HD2 H 0.882 0.002 2 73 15 15 THR H H 8.145 0.003 1 74 15 15 THR HA H 4.301 0.002 1 75 15 15 THR HB H 4.156 0.002 1 76 15 15 THR HG2 H 1.166 0.003 1 77 16 16 HIS H H 8.547 0.003 1 78 16 16 HIS HA H 4.730 0.002 1 79 16 16 HIS HB2 H 3.277 0.004 1 80 16 16 HIS HB3 H 3.149 0.002 1 81 16 16 HIS HD2 H 7.292 0.003 1 82 17 17 ARG H H 8.495 0.002 1 83 17 17 ARG HA H 4.392 0.002 1 84 17 17 ARG HB2 H 1.819 0.003 1 85 17 17 ARG HB3 H 1.766 0.002 1 86 17 17 ARG HG2 H 1.614 0.002 2 87 17 17 ARG HG3 H 1.614 0.002 2 88 17 17 ARG HD2 H 3.200 0.002 2 89 17 17 ARG HD3 H 3.200 0.002 2 90 18 18 LEU H H 8.361 0.003 1 91 18 18 LEU HA H 4.418 0.002 1 92 18 18 LEU HB2 H 1.626 0.001 2 93 18 18 LEU HB3 H 1.626 0.001 2 94 18 18 LEU HG H 1.541 0.002 1 95 18 18 LEU HD1 H 0.862 0.002 2 96 18 18 LEU HD2 H 0.862 0.002 2 97 19 19 ALA H H 8.369 0.002 1 98 19 19 ALA HA H 4.303 0.003 1 99 19 19 ALA HB H 1.375 0.002 1 100 20 20 ARG H H 8.211 0.002 1 101 20 20 ARG HA H 4.279 0.002 1 102 20 20 ARG HB2 H 1.894 0.003 1 103 20 20 ARG HB3 H 1.817 0.002 1 104 20 20 ARG HG2 H 1.652 0.002 2 105 20 20 ARG HG3 H 1.652 0.002 2 106 20 20 ARG HD2 H 3.292 0.002 2 107 20 20 ARG HD3 H 3.292 0.002 2 108 21 21 ARG H H 8.211 0.002 1 109 21 21 ARG HA H 4.303 0.002 1 110 21 21 ARG HB2 H 1.761 0.002 2 111 21 21 ARG HB3 H 1.761 0.002 2 112 21 21 ARG HG2 H 1.632 0.002 2 113 21 21 ARG HG3 H 1.632 0.002 2 114 21 21 ARG HD2 H 3.209 0.002 2 115 21 21 ARG HD3 H 3.209 0.002 2 116 22 22 ASN H H 8.568 0.003 1 117 22 22 ASN HA H 4.675 0.004 1 118 22 22 ASN HB2 H 2.847 0.003 1 119 22 22 ASN HB3 H 2.763 0.002 1 120 23 23 ALA H H 8.396 0.002 1 121 23 23 ALA HA H 4.309 0.003 1 122 23 23 ALA HB H 1.407 0.002 1 123 24 24 GLY H H 8.390 0.003 1 124 24 24 GLY HA2 H 3.948 0.002 2 125 24 24 GLY HA3 H 3.948 0.002 2 126 25 25 ALA H H 8.147 -0.035 1 127 25 25 ALA HA H 4.301 0.002 1 128 25 25 ALA HB H 1.402 0.008 1 129 26 26 THR H H 8.278 0.003 1 130 26 26 THR HA H 4.350 0.002 1 131 26 26 THR HB H 4.151 0.002 1 132 26 26 THR HG2 H 1.199 0.003 1 133 27 27 LEU H H 8.319 0.003 1 134 27 27 LEU HA H 4.378 0.002 1 135 27 27 LEU HB2 H 1.740 0.001 2 136 27 27 LEU HB3 H 1.740 0.001 2 137 27 27 LEU HG H 1.635 0.002 1 138 27 27 LEU HD1 H 0.876 0.002 2 139 27 27 LEU HD2 H 0.876 0.002 2 140 28 28 ARG H H 8.037 0.002 1 141 28 28 ARG HA H 4.227 0.002 1 142 28 28 ARG HB2 H 1.867 0.003 1 143 28 28 ARG HB3 H 1.732 0.002 1 144 28 28 ARG HG2 H 1.595 0.002 2 145 28 28 ARG HG3 H 1.595 0.002 2 146 28 28 ARG HD2 H 3.204 0.002 2 147 28 28 ARG HD3 H 3.204 0.002 2 stop_ save_