data_20098 ####################### # 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 20098 _BMRB_flat_file_name bmr20098.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" 126 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]' 20095 'cis Pis-1[NkG]' 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 'Pis-1 [PG]' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Pis-1 [PG]' $Pis-1_PG 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_Pis-1_PG _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Pis-1 [PG]' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 22 _Mol_residue_sequence ; FFHHIFRPIVHVGKTIHRLV TG ; loop_ _Residue_seq_code _Residue_label 1 PHE 2 PHE 3 HIS 4 HIS 5 ILE 6 PHE 7 ARG 8 PRO 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 PDB 2OJN "Solution Structure And Cell Selectivity Of Piscidin 1 And Its Analogues" 100.00 22 100.00 100.00 6.65e-05 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Pis-1_PG . . . . . . 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 $Pis-1_PG '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 $Pis-1_PG 1 mM '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 4.2 . 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 'Pis-1 [PG]' _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 HA H 4.412 0.004 1 2 1 1 PHE HB2 H 3.062 0.001 2 3 1 1 PHE HB3 H 3.062 0.001 2 4 1 1 PHE HD1 H 7.031 0.002 3 5 1 1 PHE HD2 H 7.031 0.002 3 6 2 2 PHE HA H 4.336 0.001 1 7 2 2 PHE HB2 H 3.084 0.004 1 8 2 2 PHE HB3 H 2.847 0.001 1 9 2 2 PHE HD1 H 7.129 0.002 3 10 2 2 PHE HD2 H 7.129 0.002 3 11 3 3 HIS H H 8.435 0.004 1 12 3 3 HIS HA H 4.121 0.007 1 13 3 3 HIS HB2 H 3.208 0.009 1 14 3 3 HIS HB3 H 3.068 0.003 1 15 3 3 HIS HD2 H 7.172 0.001 1 16 4 4 HIS H H 8.398 0.016 1 17 4 4 HIS HB2 H 3.102 0.002 2 18 4 4 HIS HB3 H 3.102 0.002 2 19 4 4 HIS HD2 H 7.171 0.003 1 20 5 5 ILE H H 7.980 0.004 1 21 5 5 ILE HA H 4.123 0.004 1 22 5 5 ILE HB H 1.849 0.004 1 23 5 5 ILE HD1 H 0.758 0.003 1 24 5 5 ILE HG12 H 1.321 0.011 1 25 5 5 ILE HG13 H 1.130 0.008 1 26 6 6 PHE H H 7.946 0.004 1 27 6 6 PHE HA H 4.485 0.002 1 28 6 6 PHE HB2 H 3.115 0.002 1 29 6 6 PHE HB3 H 3.080 0.003 1 30 6 6 PHE HD1 H 7.229 0.003 3 31 6 6 PHE HD2 H 7.229 0.003 3 32 7 7 ARG H H 7.943 0.007 1 33 7 7 ARG HA H 4.219 0.004 1 34 7 7 ARG HB2 H 1.907 0.004 1 35 7 7 ARG HB3 H 1.739 0.003 1 36 7 7 ARG HD2 H 3.210 0.002 2 37 7 7 ARG HD3 H 3.210 0.002 2 38 7 7 ARG HE H 7.226 0.002 1 39 7 7 ARG HG2 H 1.617 0.012 2 40 7 7 ARG HG3 H 1.617 0.012 2 41 8 8 PRO HA H 4.416 0.003 1 42 8 8 PRO HB2 H 2.304 0.003 1 43 8 8 PRO HB3 H 2.068 0.019 1 44 8 8 PRO HD2 H 3.637 0.003 2 45 8 8 PRO HD3 H 3.637 0.003 2 46 8 8 PRO HG2 H 1.995 0.002 2 47 8 8 PRO HG3 H 1.770 0.004 2 48 9 9 ILE H H 7.655 0.004 1 49 9 9 ILE HA H 3.880 0.003 1 50 9 9 ILE HB H 2.026 0.004 1 51 9 9 ILE HD1 H 0.880 0.002 1 52 9 9 ILE HG12 H 1.205 0.001 2 53 9 9 ILE HG13 H 1.205 0.001 2 54 10 10 VAL H H 7.941 0.005 1 55 10 10 VAL HA H 3.744 0.003 1 56 10 10 VAL HB H 2.085 0.006 1 57 10 10 VAL HG1 H 0.884 0.004 2 58 10 10 VAL HG2 H 0.857 0.012 2 59 11 11 HIS H H 8.224 0.003 1 60 11 11 HIS HA H 4.518 0.004 1 61 11 11 HIS HB2 H 3.360 0.004 1 62 11 11 HIS HB3 H 3.293 0.002 1 63 11 11 HIS HD2 H 7.126 0.004 1 64 12 12 VAL H H 8.323 0.002 1 65 12 12 VAL HA H 3.801 0.001 1 66 12 12 VAL HB H 2.258 0.004 1 67 12 12 VAL HG1 H 1.077 0.001 2 68 12 12 VAL HG2 H 0.956 0.003 2 69 13 13 GLY H H 8.707 0.004 1 70 13 13 GLY HA2 H 3.806 0.002 1 71 13 13 GLY HA3 H 3.730 0.003 1 72 14 14 LYS H H 8.386 0.006 1 73 14 14 LYS HA H 4.106 0.004 1 74 14 14 LYS HB2 H 1.912 0.005 2 75 14 14 LYS HB3 H 1.912 0.005 2 76 14 14 LYS HD2 H 1.658 0.003 2 77 14 14 LYS HD3 H 1.658 0.003 2 78 14 14 LYS HE2 H 2.913 0.004 2 79 14 14 LYS HE3 H 2.913 0.004 2 80 14 14 LYS HG2 H 1.454 0.006 2 81 14 14 LYS HG3 H 1.454 0.006 2 82 14 14 LYS HZ H 7.168 0.004 1 83 15 15 THR H H 7.929 0.005 1 84 15 15 THR HA H 4.306 0.002 1 85 15 15 THR HB H 3.984 0.004 1 86 15 15 THR HG2 H 1.217 0.002 1 87 16 16 ILE H H 8.326 0.003 1 88 16 16 ILE HA H 3.731 0.003 1 89 16 16 ILE HB H 1.966 0.002 1 90 16 16 ILE HD1 H 0.850 0.032 1 91 16 16 ILE HG12 H 1.739 0.001 2 92 16 16 ILE HG13 H 1.739 0.001 2 93 16 16 ILE HG2 H 0.889 0.001 1 94 17 17 HIS H H 8.382 0.005 1 95 17 17 HIS HA H 4.221 0.002 1 96 17 17 HIS HB2 H 3.410 0.003 1 97 17 17 HIS HB3 H 3.235 0.006 1 98 17 17 HIS HD2 H 7.162 0.006 1 99 18 18 ARG H H 7.938 0.004 1 100 18 18 ARG HA H 4.110 0.004 1 101 18 18 ARG HB2 H 1.950 0.005 2 102 18 18 ARG HB3 H 1.950 0.005 2 103 18 18 ARG HD2 H 3.217 0.008 2 104 18 18 ARG HD3 H 3.217 0.008 2 105 18 18 ARG HE H 7.394 0.002 1 106 18 18 ARG HG2 H 1.681 0.003 2 107 18 18 ARG HG3 H 1.681 0.003 2 108 19 19 LEU H H 7.897 0.004 1 109 19 19 LEU HA H 4.166 0.002 1 110 19 19 LEU HB2 H 1.926 0.004 1 111 19 19 LEU HB3 H 1.893 0.004 1 112 19 19 LEU HD1 H 0.895 0.001 2 113 19 19 LEU HD2 H 0.895 0.001 2 114 19 19 LEU HG H 1.572 0.002 1 115 20 20 VAL H H 7.669 0.003 1 116 20 20 VAL HA H 4.078 0.003 1 117 20 20 VAL HB H 2.225 0.003 1 118 20 20 VAL HG1 H 1.004 0.001 2 119 20 20 VAL HG2 H 0.946 0.001 2 120 21 21 THR H H 7.783 0.004 1 121 21 21 THR HA H 4.299 0.003 1 122 21 21 THR HB H 4.196 0.005 1 123 21 21 THR HG2 H 1.106 0.002 1 124 22 22 GLY H H 7.889 0.003 1 125 22 22 GLY HA2 H 3.877 0.003 1 126 22 22 GLY HA3 H 3.727 0.003 1 stop_ save_