data_34092 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Peptide-membrane interaction between targeting and lysis ; _BMRB_accession_number 34092 _BMRB_flat_file_name bmr34092.str _Entry_type original _Submission_date 2017-01-24 _Accession_date 2017-01-24 _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 Schneider G. . . 2 Blatter M. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 92 "13C chemical shifts" 55 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-10-17 update BMRB 'update entry citation' 2017-02-16 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 34090 'peptide GLFDIVKKVVGALG(NH2)' 34091 'peptide WYHRLSHLHSRLQD(NH2)' stop_ _Original_release_date 2017-02-14 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Peptide-Membrane Interaction between Targeting and Lysis. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28763193 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Stutz Katharina . . 2 Muller Alex T. . 3 Hiss Jan A. . 4 Schneider Petra . . 5 Blatter Markus . . 6 Pfeiffer Bernhard . . 7 Posselt Gernot . . 8 Kanfer Gil . . 9 Kornmann Benoit . . 10 Wrede Paul . . 11 Altmann Karl-Heinz H. . 12 Wessler Silja . . 13 Schneider Gisbert . . stop_ _Journal_abbreviation 'ACS Chem. Biol.' _Journal_name_full 'ACS chemical biology' _Journal_volume 12 _Journal_issue 9 _Journal_ISSN 1554-8937 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2254 _Page_last 2259 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name TRP-TYR-HIS-ARG-LEU-SER-HIS-ILE-HIS-SER-ARG-LEU-GLN-ASP-NH2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 1851.080 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 15 _Mol_residue_sequence ; WYHRLSHIHSRLQDX ; loop_ _Residue_seq_code _Residue_label 1 TRP 2 TYR 3 HIS 4 ARG 5 LEU 6 SER 7 HIS 8 ILE 9 HIS 10 SER 11 ARG 12 LEU 13 GLN 14 ASP 15 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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_1 . 32630 . . . . 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_1 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '100 % peptide, trifluoroethanol/water' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name AMBER _Version 3.97 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version 3.97 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_NOESY_STRUCTURE_a_DETERMINATION._1 _Saveframe_category NMR_applied_experiment _Experiment_name 'NOESY STRUCTURE a DETERMINATION.' _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' 100 . mM pH 7.0 . pH pressure 1 . atm temperature 293 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 0.000 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 'NOESY STRUCTURE a DETERMINATION.' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 TRP HA H 4.138 . 1 2 1 1 TRP HB2 H 3.232 . 2 3 1 1 TRP HB3 H 3.167 . 2 4 1 1 TRP HD1 H 7.106 . 1 5 1 1 TRP HE1 H 10.033 . 1 6 1 1 TRP HE3 H 7.424 . 1 7 1 1 TRP HZ2 H 7.321 . 1 8 1 1 TRP HZ3 H 6.939 . 1 9 1 1 TRP HH2 H 7.052 . 1 10 1 1 TRP CA C 56.039 . 1 11 1 1 TRP CB C 29.413 . 1 12 1 1 TRP CD1 C 127.935 . 1 13 1 1 TRP CE3 C 120.673 . 1 14 1 1 TRP CZ2 C 114.582 . 1 15 1 1 TRP CZ3 C 122.061 . 1 16 1 1 TRP CH2 C 124.726 . 1 17 2 2 TYR H H 8.186 . 1 18 2 2 TYR HA H 4.347 . 1 19 2 2 TYR HB2 H 2.771 . 2 20 2 2 TYR HB3 H 2.696 . 2 21 2 2 TYR HD1 H 6.839 . 1 22 2 2 TYR HD2 H 6.839 . 1 23 2 2 TYR HE1 H 6.605 . 1 24 2 2 TYR HE2 H 6.605 . 1 25 2 2 TYR CA C 58.192 . 1 26 2 2 TYR CB C 38.840 . 1 27 2 2 TYR CD1 C 132.906 . 1 28 2 2 TYR CE1 C 118.049 . 1 29 3 3 HIS H H 8.179 . 1 30 3 3 HIS HA H 4.405 . 1 31 3 3 HIS HB2 H 3.012 . 2 32 3 3 HIS HB3 H 2.912 . 2 33 3 3 HIS HD2 H 8.306 . 1 34 3 3 HIS HE1 H 7.020 . 1 35 3 3 HIS CA C 55.024 . 1 36 3 3 HIS CB C 28.744 . 1 37 3 3 HIS CD2 C 135.995 . 1 38 3 3 HIS CE1 C 119.848 . 1 39 4 4 ARG H H 8.122 . 1 40 4 4 ARG HA H 4.054 . 1 41 4 4 ARG HB2 H 1.676 . 2 42 4 4 ARG HB3 H 1.614 . 2 43 4 4 ARG HG2 H 1.482 . 2 44 4 4 ARG HG3 H 1.456 . 2 45 4 4 ARG HD2 H 3.018 . 2 46 4 4 ARG HD3 H 3.018 . 2 47 4 4 ARG CA C 56.849 . 1 48 4 4 ARG CB C 30.796 . 1 49 4 4 ARG CG C 27.203 . 1 50 4 4 ARG CD C 43.238 . 1 51 5 5 LEU H H 8.106 . 1 52 5 5 LEU HA H 4.205 . 1 53 5 5 LEU HB2 H 1.514 . 2 54 5 5 LEU HB3 H 1.419 . 2 55 5 5 LEU HG H 1.458 . 1 56 5 5 LEU HD1 H 0.750 . 2 57 5 5 LEU HD2 H 0.696 . 2 58 5 5 LEU CA C 55.456 . 1 59 5 5 LEU CB C 42.099 . 1 60 5 5 LEU CG C 26.862 . 1 61 5 5 LEU CD1 C 24.495 . 1 62 5 5 LEU CD2 C 22.950 . 1 63 6 6 SER H H 7.954 . 1 64 6 6 SER HA H 4.217 . 1 65 6 6 SER HB2 H 3.710 . 2 66 6 6 SER HB3 H 3.662 . 2 67 6 6 SER CA C 58.704 . 1 68 6 6 SER CB C 63.736 . 1 69 7 7 HIS H H 8.267 . 1 70 7 7 HIS HA H 4.536 . 1 71 7 7 HIS HB2 H 3.164 . 2 72 7 7 HIS HB3 H 3.041 . 2 73 7 7 HIS HD2 H 8.437 . 1 74 7 7 HIS HE1 H 7.135 . 1 75 7 7 HIS CA C 55.872 . 1 76 7 7 HIS CB C 28.619 . 1 77 7 7 HIS CD2 C 136.109 . 1 78 7 7 HIS CE1 C 119.935 . 1 79 8 8 ILE H H 7.861 . 1 80 8 8 ILE HA H 3.889 . 1 81 8 8 ILE HB H 1.675 . 1 82 8 8 ILE HG12 H 1.264 . 2 83 8 8 ILE HG13 H 0.980 . 2 84 8 8 ILE HG2 H 0.686 . 1 85 8 8 ILE HD1 H 0.681 . 1 86 8 8 ILE CA C 62.154 . 1 87 8 8 ILE CB C 38.559 . 1 88 8 8 ILE CG1 C 27.370 . 1 89 8 8 ILE CG2 C 16.960 . 1 90 8 8 ILE CD1 C 12.493 . 1 91 9 9 HIS H H 8.350 . 1 92 9 9 HIS HA H 4.517 . 1 93 9 9 HIS HB2 H 3.143 . 2 94 9 9 HIS HB3 H 3.072 . 2 95 9 9 HIS HD2 H 8.428 . 1 96 9 9 HIS HE1 H 7.139 . 1 97 9 9 HIS CA C 55.876 . 1 98 9 9 HIS CB C 28.643 . 1 99 9 9 HIS CD2 C 136.099 . 1 100 9 9 HIS CE1 C 119.925 . 1 101 10 10 SER H H 8.043 . 1 102 10 10 SER HA H 4.282 . 1 103 10 10 SER HB2 H 3.802 . 2 104 10 10 SER HB3 H 3.702 . 2 105 10 10 SER CA C 58.764 . 1 106 10 10 SER CB C 63.852 . 1 107 11 11 ARG H H 8.182 . 1 108 11 11 ARG HA H 4.164 . 1 109 11 11 ARG HB2 H 1.764 . 2 110 11 11 ARG HB3 H 1.670 . 2 111 11 11 ARG HG2 H 1.526 . 2 112 11 11 ARG HG3 H 1.497 . 2 113 11 11 ARG HD2 H 3.047 . 2 114 11 11 ARG HD3 H 3.047 . 2 115 11 11 ARG CA C 56.843 . 1 116 11 11 ARG CB C 30.319 . 1 117 11 11 ARG CG C 27.019 . 1 118 11 11 ARG CD C 43.120 . 1 119 12 12 LEU H H 8.104 . 1 120 12 12 LEU HA H 4.182 . 1 121 12 12 LEU HB2 H 1.486 . 2 122 12 12 LEU HB3 H 1.401 . 2 123 12 12 LEU HG H 1.434 . 1 124 12 12 LEU HD1 H 0.752 . 2 125 12 12 LEU HD2 H 0.695 . 2 126 12 12 LEU CA C 55.449 . 1 127 12 12 LEU CB C 42.101 . 1 128 12 12 LEU CG C 26.873 . 1 129 12 12 LEU CD1 C 24.488 . 1 130 12 12 LEU CD2 C 22.943 . 1 131 13 13 GLN H H 7.945 . 1 132 13 13 GLN HA H 4.116 . 1 133 13 13 GLN HB2 H 1.958 . 2 134 13 13 GLN HB3 H 1.859 . 2 135 13 13 GLN HG2 H 2.190 . 2 136 13 13 GLN HG3 H 2.190 . 2 137 13 13 GLN CA C 56.048 . 1 138 13 13 GLN CB C 29.208 . 1 139 13 13 GLN CG C 33.775 . 1 140 14 14 ASP H H 7.990 . 1 141 14 14 ASP HA H 4.540 . 1 142 14 14 ASP HB2 H 2.760 . 2 143 14 14 ASP HB3 H 2.721 . 2 144 14 14 ASP CA C 52.774 . 1 145 14 14 ASP CB C 38.282 . 1 146 15 15 NH2 HN1 H 7.210 . 2 147 15 15 NH2 HN2 H 6.918 . 2 stop_ save_