data_34090 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Peptide-membrane interaction between targeting and lysis ; _BMRB_accession_number 34090 _BMRB_flat_file_name bmr34090.str _Entry_type original _Submission_date 2017-01-23 _Accession_date 2017-01-23 _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" 82 "13C chemical shifts" 49 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 34091 'peptide WYHRLSHLHSRLQD(NH2)' 34092 'peptide WYHRLSHIHSRLQD(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 GLY-LEU-PHE-ASP-ILE-VAL-LYS-LYS-VAL-VAL-GLY-ALA-LEU-GLY-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 1415.743 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 15 _Mol_residue_sequence ; GLFDIVKKVVGALGX ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 LEU 3 PHE 4 ASP 5 ILE 6 VAL 7 LYS 8 LYS 9 VAL 10 VAL 11 GLY 12 ALA 13 LEU 14 GLY 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 '1 % peptide, trifluoroethanol/water' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name AMBER _Version . 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 'Avance III' _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 GLY HA2 H 3.855 . 2 2 1 1 GLY HA3 H 3.707 . 2 3 1 1 GLY CA C 43.327 . 1 4 2 2 LEU H H 8.599 . 1 5 2 2 LEU HA H 3.944 . 1 6 2 2 LEU HB2 H 1.414 . 2 7 2 2 LEU HB3 H 1.390 . 2 8 2 2 LEU HG H 1.366 . 1 9 2 2 LEU HD1 H 0.675 . 2 10 2 2 LEU HD2 H 0.657 . 2 11 2 2 LEU CA C 58.028 . 1 12 2 2 LEU CB C 42.181 . 1 13 2 2 LEU CG C 26.827 . 1 14 2 2 LEU CD1 C 24.998 . 1 15 2 2 LEU CD2 C 24.108 . 1 16 3 3 PHE H H 8.347 . 1 17 3 3 PHE HA H 4.108 . 1 18 3 3 PHE HB2 H 3.016 . 2 19 3 3 PHE HB3 H 2.910 . 2 20 3 3 PHE HD1 H 7.055 . 1 21 3 3 PHE HD2 H 7.055 . 1 22 3 3 PHE HE1 H 7.141 . 1 23 3 3 PHE HE2 H 7.141 . 1 24 3 3 PHE HZ H 7.089 . 1 25 3 3 PHE CA C 60.656 . 1 26 3 3 PHE CB C 38.204 . 1 27 3 3 PHE CD1 C 131.179 . 1 28 3 3 PHE CE1 C 131.108 . 1 29 3 3 PHE CZ C 129.619 . 1 30 4 4 ASP H H 7.630 . 1 31 4 4 ASP HA H 4.175 . 1 32 4 4 ASP HB2 H 2.790 . 2 33 4 4 ASP HB3 H 2.696 . 2 34 4 4 ASP CA C 56.296 . 1 35 4 4 ASP CB C 38.520 . 1 36 5 5 ILE H H 7.350 . 1 37 5 5 ILE HA H 3.609 . 1 38 5 5 ILE HB H 1.938 . 1 39 5 5 ILE HG12 H 1.472 . 2 40 5 5 ILE HG13 H 1.012 . 2 41 5 5 ILE HG2 H 0.712 . 1 42 5 5 ILE HD1 H 0.675 . 1 43 5 5 ILE CA C 64.305 . 1 44 5 5 ILE CB C 37.800 . 1 45 5 5 ILE CG1 C 28.197 . 1 46 5 5 ILE CG2 C 16.710 . 1 47 5 5 ILE CD1 C 12.028 . 1 48 6 6 VAL H H 7.824 . 1 49 6 6 VAL HA H 3.263 . 1 50 6 6 VAL HB H 1.919 . 1 51 6 6 VAL HG1 H 0.829 . 2 52 6 6 VAL HG2 H 0.719 . 2 53 6 6 VAL CA C 67.151 . 1 54 6 6 VAL CB C 31.551 . 1 55 6 6 VAL CG1 C 22.110 . 1 56 6 6 VAL CG2 C 20.656 . 1 57 7 7 LYS H H 7.858 . 1 58 7 7 LYS HA H 3.625 . 1 59 7 7 LYS HB2 H 1.534 . 2 60 7 7 LYS HB3 H 1.534 . 2 61 7 7 LYS HG2 H 1.226 . 2 62 7 7 LYS HG3 H 1.123 . 2 63 7 7 LYS HD2 H 1.454 . 2 64 7 7 LYS HD3 H 1.454 . 2 65 7 7 LYS HE2 H 2.701 . 2 66 7 7 LYS HE3 H 2.701 . 2 67 7 7 LYS CA C 59.823 . 1 68 7 7 LYS CB C 32.212 . 1 69 7 7 LYS CG C 25.059 . 1 70 7 7 LYS CD C 29.451 . 1 71 7 7 LYS CE C 41.907 . 1 72 8 8 LYS H H 7.384 . 1 73 8 8 LYS HA H 3.909 . 1 74 8 8 LYS HB2 H 1.851 . 2 75 8 8 LYS HB3 H 1.851 . 2 76 8 8 LYS HG2 H 1.426 . 2 77 8 8 LYS HG3 H 1.291 . 2 78 8 8 LYS HD2 H 1.519 . 2 79 8 8 LYS HD3 H 1.519 . 2 80 8 8 LYS HE2 H 2.802 . 2 81 8 8 LYS HE3 H 2.802 . 2 82 8 8 LYS CA C 58.974 . 1 83 8 8 LYS CB C 32.256 . 1 84 8 8 LYS CG C 24.877 . 1 85 8 8 LYS CD C 28.987 . 1 86 8 8 LYS CE C 42.014 . 1 87 9 9 VAL H H 8.124 . 1 88 9 9 VAL HA H 3.469 . 1 89 9 9 VAL HB H 2.012 . 1 90 9 9 VAL HG1 H 0.848 . 2 91 9 9 VAL HG2 H 0.740 . 2 92 9 9 VAL CA C 66.579 . 1 93 9 9 VAL CB C 31.853 . 1 94 9 9 VAL CG1 C 22.015 . 1 95 9 9 VAL CG2 C 20.821 . 1 96 10 10 VAL H H 8.562 . 1 97 10 10 VAL HA H 3.448 . 1 98 10 10 VAL HB H 1.896 . 1 99 10 10 VAL HG1 H 0.838 . 2 100 10 10 VAL HG2 H 0.721 . 2 101 10 10 VAL CA C 66.495 . 1 102 10 10 VAL CB C 31.495 . 1 103 10 10 VAL CG1 C 22.301 . 1 104 10 10 VAL CG2 C 20.707 . 1 105 11 11 GLY H H 7.866 . 1 106 11 11 GLY HA2 H 3.684 . 2 107 11 11 GLY HA3 H 3.684 . 2 108 11 11 GLY CA C 46.629 . 1 109 12 12 ALA H H 7.743 . 1 110 12 12 ALA HA H 4.108 . 1 111 12 12 ALA HB H 1.358 . 1 112 12 12 ALA CA C 53.987 . 1 113 12 12 ALA CB C 18.317 . 1 114 13 13 LEU H H 7.931 . 1 115 13 13 LEU HA H 4.098 . 1 116 13 13 LEU HB2 H 1.667 . 2 117 13 13 LEU HB3 H 1.667 . 2 118 13 13 LEU HG H 1.698 . 1 119 13 13 LEU HD1 H 0.712 . 2 120 13 13 LEU HD2 H 0.666 . 2 121 13 13 LEU CA C 55.957 . 1 122 13 13 LEU CB C 42.217 . 1 123 13 13 LEU CG C 26.523 . 1 124 13 13 LEU CD1 C 23.137 . 1 125 13 13 LEU CD2 C 22.093 . 1 126 14 14 GLY H H 7.864 . 1 127 14 14 GLY HA2 H 3.747 . 2 128 14 14 GLY HA3 H 3.747 . 2 129 14 14 GLY CA C 45.116 . 1 130 15 15 NH2 HN1 H 7.195 . 2 131 15 15 NH2 HN2 H 6.846 . 2 stop_ save_