data_20095 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Effects of Peptoid Residue Substitutions on Structural Flexibility and Bacterial-Cell Selectivity of Piscidin 1 ; _BMRB_accession_number 20095 _BMRB_flat_file_name bmr20095.str _Entry_type new _Submission_date 2009-08-18 _Accession_date 2009-08-18 _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 Jin-Kyoung . . 2 Lee Sung-Ah . . 3 Lee Jee-Young . . 4 Kim Yangmee . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 127 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-03-17 update BMRB 'PDBj annotated the coordinate file' 2010-10-27 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 20094 'trans Pis-1[NkG]' 20098 Pis-1[PG] stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural flexibility and the positive charges are the key factors in bacterial cell selectivity and membrane penetration of peptoid-substituted analog of Piscidin 1.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20603100 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kim Jin-Kyoung . . 2 Lee Sung-Ah . . 3 Shin Soyoung . . 4 Lee Jee-Young . . 5 Jeong Ki-Woong . . 6 Nan 'Yong Hae' . . 7 Park 'Yong Sun' . . 8 Shin 'Song Yub' . . 9 Kim Yangmee . . stop_ _Journal_abbreviation 'Biochim. Biophys. Acta' _Journal_name_full 'Biochimica et biophysica acta' _Journal_volume 1798 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1913 _Page_last 1925 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'cis Pis-1[NkG]' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'cis Pis-1[NkG]' $cis_Pis-1_NkG 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_cis_Pis-1_NkG _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'cis Pis-1[NkG]' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 22 _Mol_residue_sequence ; FFHHIFRXIVHVGKTIHRLV TG ; loop_ _Residue_seq_code _Residue_label 1 PHE 2 PHE 3 HIS 4 HIS 5 ILE 6 PHE 7 ARG 8 X 9 ILE 10 VAL 11 HIS 12 VAL 13 GLY 14 LYS 15 THR 16 ILE 17 HIS 18 ARG 19 LEU 20 VAL 21 THR 22 GLY 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 BMRB 20094 trans_Pis-1[NkG] 100.00 22 100.00 100.00 1.29e-03 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $cis_Pis-1_NkG . . . . . . 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 $cis_Pis-1_NkG '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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $cis_Pis-1_NkG . mM 1 2 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version . loop_ _Vendor _Address _Electronic_address Brunger . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 400 _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_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 313 . K pH 4.1 . pH 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 $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'cis Pis-1[NkG]' _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 PHE HB2 H 3.162 0.001 2 2 1 1 PHE HB3 H 3.162 0.001 2 3 1 1 PHE HD1 H 6.924 0.003 3 4 1 1 PHE HD2 H 6.924 0.003 3 5 2 2 PHE H H 8.501 0.004 1 6 2 2 PHE HA H 4.34 0.001 1 7 2 2 PHE HB2 H 3.122 0.001 1 8 2 2 PHE HB3 H 2.824 0.005 1 9 2 2 PHE HD1 H 7.137 0.001 3 10 2 2 PHE HD2 H 7.137 0.001 3 11 3 3 HIS H H 8.488 0.002 1 12 3 3 HIS HA H 4.501 0.002 1 13 3 3 HIS HB2 H 3.147 0.004 1 14 3 3 HIS HB3 H 3.042 0.003 1 15 3 3 HIS HD2 H 7.075 0.001 1 16 4 4 HIS H H 8.154 0.004 1 17 4 4 HIS HA H 4.601 0.009 1 18 4 4 HIS HB2 H 3.12 0.004 1 19 4 4 HIS HB3 H 2.995 0.003 1 20 4 4 HIS HD2 H 7.237 0.005 1 21 5 5 ILE H H 8.055 0.003 1 22 5 5 ILE HA H 4.075 0.003 1 23 5 5 ILE HB H 1.723 0.005 1 24 5 5 ILE HD1 H 0.698 0.005 1 25 5 5 ILE HG12 H 1.066 0.005 1 26 5 5 ILE HG13 H 1.279 0.004 1 27 5 5 ILE HG2 H 0.745 0.005 1 28 6 6 PHE H H 8.21 0.003 1 29 6 6 PHE HB2 H 3.146 0.003 1 30 6 6 PHE HB3 H 2.992 0.002 1 31 6 6 PHE HD1 H 7.278 0.001 3 32 6 6 PHE HD2 H 7.278 0.001 3 33 7 7 ARG H H 8.112 0.005 1 34 7 7 ARG HA H 4.718 0.003 1 35 7 7 ARG HB2 H 1.786 0.013 2 36 7 7 ARG HB3 H 1.786 0.013 2 37 7 7 ARG HD2 H 3.158 0.004 2 38 7 7 ARG HD3 H 3.158 0.004 2 39 7 7 ARG HE H 7.31 0.002 1 40 7 7 ARG HG2 H 1.6 0.008 2 41 7 7 ARG HG3 H 1.6 0.008 2 42 8 8 X HA1 H 4.294 0.004 2 43 8 8 X HA2 H 4.294 0.004 2 44 8 8 X HB2 H 3.603 0.008 1 45 8 8 X HB3 H 3.077 0.007 1 46 8 8 X HD2 H 1.678 0.001 2 47 8 8 X HD3 H 1.678 0.001 2 48 8 8 X HE2 H 2.971 0.006 2 49 8 8 X HE3 H 2.971 0.006 2 50 8 8 X HG2 H 1.574 0.006 2 51 8 8 X HG3 H 1.574 0.006 2 52 9 9 ILE H H 8.536 0.003 1 53 9 9 ILE HA H 4.169 0.004 1 54 9 9 ILE HB H 1.849 0.005 1 55 9 9 ILE HD1 H 0.831 0.004 1 56 9 9 ILE HG12 H 1.488 0.003 1 57 10 10 VAL H H 7.988 0.002 1 58 10 10 VAL HA H 4.071 0.002 1 59 10 10 VAL HB H 1.982 0.006 1 60 10 10 VAL HG1 H 0.831 0.003 2 61 10 10 VAL HG2 H 0.831 0.003 2 62 11 11 HIS H H 8.582 0.006 1 63 11 11 HIS HA H 4.782 0.004 1 64 11 11 HIS HB2 H 3.306 0.007 1 65 11 11 HIS HB3 H 3.271 0.012 1 66 11 11 HIS HD2 H 7.314 0.001 1 67 12 12 VAL H H 8.421 0.002 1 68 12 12 VAL HA H 3.903 0.005 1 69 12 12 VAL HB H 2.167 0.006 1 70 12 12 VAL HG1 H 0.965 0.003 2 71 12 12 VAL HG2 H 0.931 0.001 2 72 13 13 GLY H H 8.805 0.003 1 73 13 13 GLY HA2 H 3.972 0.011 1 74 13 13 GLY HA3 H 3.76 0.01 1 75 14 14 LYS H H 8.269 0.003 1 76 14 14 LYS HA H 4.147 0.008 1 77 14 14 LYS HB2 H 1.866 0.009 1 78 14 14 LYS HB3 H 1.648 0.003 1 79 14 14 LYS HD2 H 1.528 0.005 2 80 14 14 LYS HD3 H 1.528 0.005 2 81 14 14 LYS HE2 H 2.939 0.004 2 82 14 14 LYS HE3 H 2.939 0.004 2 83 14 14 LYS HG2 H 1.444 0.008 2 84 14 14 LYS HG3 H 1.444 0.008 2 85 14 14 LYS HZ H 7.252 0.001 1 86 15 15 THR H H 7.987 0.001 1 87 15 15 THR HA H 4.278 0.007 1 88 15 15 THR HB H 4.033 0.008 1 89 15 15 THR HG2 H 1.211 0.001 1 90 16 16 ILE H H 8.266 0.001 1 91 16 16 ILE HA H 3.775 0.006 1 92 16 16 ILE HB H 1.939 0.006 1 93 16 16 ILE HD1 H 0.823 0.003 1 94 16 16 ILE HG2 H 0.881 0.001 1 95 17 17 HIS H H 8.34 0.002 1 96 17 17 HIS HA H 4.292 0.002 1 97 17 17 HIS HB2 H 3.342 0.02 1 98 17 17 HIS HB3 H 3.286 0.003 1 99 17 17 HIS HD2 H 7.255 0.007 1 100 18 18 ARG H H 7.991 0.002 1 101 18 18 ARG HA H 4.154 0.002 1 102 18 18 ARG HB2 H 1.944 0.004 2 103 18 18 ARG HB3 H 1.944 0.004 2 104 18 18 ARG HD2 H 3.225 0.003 2 105 18 18 ARG HD3 H 3.225 0.003 2 106 18 18 ARG HE H 7.415 0.001 1 107 18 18 ARG HG2 H 1.718 0.009 1 108 18 18 ARG HG3 H 1.671 0.004 1 109 19 19 LEU H H 7.898 0.006 1 110 19 19 LEU HA H 4.167 0.015 1 111 19 19 LEU HB2 H 1.861 0.008 2 112 19 19 LEU HB3 H 1.861 0.008 2 113 19 19 LEU HD1 H 0.888 0.002 2 114 19 19 LEU HD2 H 0.888 0.002 2 115 19 19 LEU HG H 1.581 0.003 1 116 20 20 VAL H H 7.648 0.002 1 117 20 20 VAL HA H 4.111 0.006 1 118 20 20 VAL HB H 2.199 0.01 1 119 20 20 VAL HG1 H 0.975 0.002 2 120 20 20 VAL HG2 H 0.941 0.004 2 121 21 21 THR H H 7.836 0.003 1 122 21 21 THR HA H 4.318 0.005 1 123 21 21 THR HB H 4.215 0.005 1 124 21 21 THR HG2 H 1.132 0.001 1 125 22 22 GLY H H 7.954 0.002 1 126 22 22 GLY HA2 H 3.916 0.001 1 127 22 22 GLY HA3 H 3.736 0.001 1 stop_ save_