data_25009 ####################### # 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 25009 _BMRB_flat_file_name bmr25009.str _Entry_type original _Submission_date 2014-06-11 _Accession_date 2014-06-11 _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" 57 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): rr1' 25012 'Cysteine Deleted Protegrin-1 (CDP-1): lr10' 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): rr14' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Cysteine Deleted Protegrin-1 (CDP-1): rr14' $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 CDP-1 _Molecular_mass 1754.115 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 14 _Mol_residue_sequence RGGRLYRRRFVVGR loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ARG 2 2 GLY 3 3 GLY 4 4 ARG 5 5 LEU 6 6 TYR 7 7 ARG 8 8 ARG 9 9 ARG 10 10 PHE 11 11 VAL 12 12 VAL 13 13 GLY 14 14 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 % '[U-100% 2H]' 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): rr14' _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 ARG HA H 4.301 0.020 1 2 1 1 ARG HB2 H 3.182 0.020 2 3 1 1 ARG HB3 H 3.182 0.020 2 4 2 2 GLY H H 8.803 0.020 1 5 2 2 GLY HA2 H 4.06 0.020 1 6 2 2 GLY HA3 H 4.06 0.020 1 7 3 3 GLY H H 8.501 0.020 1 8 3 3 GLY HA2 H 4.037 0.020 1 9 3 3 GLY HA3 H 4.037 0.020 1 10 4 4 ARG H H 8.403 0.020 1 11 4 4 ARG HA H 3.999 0.020 1 12 4 4 ARG HB2 H 1.711 0.020 2 13 4 4 ARG HB3 H 1.711 0.020 2 14 5 5 LEU H H 8.303 0.020 1 15 5 5 LEU HA H 4.273 0.020 1 16 5 5 LEU HB2 H 1.718 0.020 2 17 5 5 LEU HB3 H 1.718 0.020 2 18 5 5 LEU HG H 0.972 0.020 1 19 6 6 TYR H H 8.29 0.020 1 20 6 6 TYR HA H 4.551 0.020 1 21 6 6 TYR HB2 H 2.973 0.020 2 22 6 6 TYR HB3 H 2.973 0.020 2 23 7 7 ARG H H 8.193 0.020 1 24 7 7 ARG HA H 4.262 0.020 1 25 7 7 ARG HB2 H 1.676 0.020 2 26 7 7 ARG HB3 H 1.676 0.020 2 27 8 8 ARG H H 8.154 0.020 1 28 8 8 ARG HA H 4.266 0.020 1 29 8 8 ARG HB2 H 1.701 0.020 2 30 8 8 ARG HB3 H 1.701 0.020 2 31 9 9 ARG H H 8.335 0.020 1 32 9 9 ARG HA H 4.199 0.020 1 33 9 9 ARG HB2 H 1.706 0.020 2 34 9 9 ARG HB3 H 1.706 0.020 2 35 9 9 ARG HG2 H 1.549 0.020 2 36 9 9 ARG HG3 H 1.549 0.020 2 37 10 10 PHE H H 8.316 0.020 1 38 10 10 PHE HA H 4.665 0.020 1 39 10 10 PHE HB2 H 3.077 0.020 2 40 10 10 PHE HB3 H 2.978 0.020 2 41 11 11 VAL H H 8.127 0.020 1 42 11 11 VAL HA H 4.086 0.020 1 43 11 11 VAL HB H 1.946 0.020 1 44 11 11 VAL HG1 H 0.870 0.020 2 45 11 11 VAL HG2 H 0.870 0.020 2 46 12 12 VAL H H 8.262 0.020 1 47 12 12 VAL HA H 4.048 0.020 1 48 12 12 VAL HB H 2.035 0.020 1 49 12 12 VAL HG1 H 0.970 0.020 2 50 12 12 VAL HG2 H 0.970 0.020 2 51 13 13 GLY H H 8.502 0.020 1 52 13 13 GLY HA2 H 4.299 0.020 1 53 13 13 GLY HA3 H 4.299 0.020 1 54 14 14 ARG H H 8.303 0.020 1 55 14 14 ARG HA H 4.02 0.020 1 56 14 14 ARG HB2 H 1.879 0.020 2 57 14 14 ARG HB3 H 1.879 0.020 2 stop_ save_