data_25012 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Cysteine Deleted Protegrin-1 (CDP-1): Anti-bacterial Activity, Outer-Membrane Disruption and Selectivity ; _BMRB_accession_number 25012 _BMRB_flat_file_name bmr25012.str _Entry_type original _Submission_date 2014-06-12 _Accession_date 2014-06-12 _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 Mohanram Harini . . 2 Bhattacharjya Surajit . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 46 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-09-26 update BMRB 'update entry citation' 2014-07-28 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 25011 'Cysteine Deleted Protegrin-1 (CDP-1): rr11' 25009 'Cysteine Deleted Protegrin-1 (CDP-1): rr14' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Cysteine deleted protegrin-1 (CDP-1): Anti-bacterial activity, outer-membrane disruption and selectivity.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24997421 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mohanram Harini . . 2 Bhattacharjya Surajit . . stop_ _Journal_abbreviation 'Biochim. Biophys. Acta' _Journal_name_full 'Biochimica et biophysica acta' _Journal_volume 1840 _Journal_issue 10 _Journal_ISSN 0006-3002 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3006 _Page_last 3016 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Cysteine Deleted Protegrin-1 (CDP-1): lr10' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Cysteine Deleted Protegrin-1 (CDP-1): lr10' $CDP-1 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_CDP-1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 1325.622 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 10 _Mol_residue_sequence LYRRRFVVGR loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 LEU 2 2 TYR 3 3 ARG 4 4 ARG 5 5 ARG 6 6 PHE 7 7 VAL 8 8 VAL 9 9 GLY 10 10 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 $CDP-1 . . . . . . 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 $CDP-1 'chemical synthesis' . Escherichia coli . na 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 $CDP-1 55.1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 278 . K pH 4.5 . pH pressure 1 . atm 'ionic strength' 55.1 . mM 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 0.00 internal direct . . . 1.000000000 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' 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 'Cysteine Deleted Protegrin-1 (CDP-1): lr10' _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 LEU HA H 3.983 0.020 1 2 1 1 LEU HB2 H 1.552 0.020 2 3 1 1 LEU HB3 H 1.552 0.020 2 4 1 1 LEU HG H 1.587 0.020 1 5 1 1 LEU H H 8.617 0.020 1 6 2 2 TYR H H 8.735 0.020 1 7 2 2 TYR HA H 4.622 0.020 1 8 2 2 TYR HB2 H 2.99 0.020 2 9 3 3 ARG H H 8.19 0.020 1 10 3 3 ARG HA H 4.233 0.020 1 11 3 3 ARG HB2 H 1.76 0.020 2 12 3 3 ARG HG2 H 1.546 0.020 2 13 3 3 ARG HG3 H 1.546 0.020 2 14 4 4 ARG H H 8.258 0.020 1 15 4 4 ARG HA H 4.169 0.020 1 16 4 4 ARG HB2 H 1.715 0.020 2 17 4 4 ARG HB3 H 1.715 0.020 2 18 4 4 ARG HG2 H 1.575 0.020 2 19 4 4 ARG HG3 H 1.575 0.020 2 20 5 5 ARG H H 8.349 0.020 1 21 5 5 ARG HA H 4.276 0.020 1 22 5 5 ARG HB2 H 1.706 0.020 2 23 5 5 ARG HB3 H 1.706 0.020 2 24 5 5 ARG HG2 H 1.566 0.020 2 25 5 5 ARG HG3 H 1.566 0.020 2 26 6 6 PHE H H 8.314 0.020 1 27 6 6 PHE HA H 4.671 0.020 1 28 6 6 PHE HB2 H 3.064 0.020 2 29 6 6 PHE HB3 H 3.019 0.020 2 30 7 7 VAL H H 8.125 0.020 1 31 7 7 VAL HA H 4.073 0.020 1 32 7 7 VAL HB H 1.953 0.020 1 33 7 7 VAL HG1 H 0.874 0.020 2 34 7 7 VAL HG2 H 0.874 0.020 2 35 8 8 VAL H H 8.259 0.020 1 36 8 8 VAL HA H 4.087 0.020 1 37 8 8 VAL HB H 2.044 0.020 1 38 8 8 VAL HG1 H 0.984 0.020 2 39 8 8 VAL HG2 H 0.984 0.020 2 40 9 9 GLY H H 8.503 0.020 1 41 9 9 GLY HA2 H 4.044 0.020 1 42 9 9 GLY HA3 H 4.044 0.020 1 43 10 10 ARG H H 8.295 0.020 1 44 10 10 ARG HA H 4.311 0.020 1 45 10 10 ARG HB2 H 1.887 0.020 2 46 10 10 ARG HB3 H 1.887 0.020 2 stop_ save_