data_17438 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; LAK160-P7 ; _BMRB_accession_number 17438 _BMRB_flat_file_name bmr17438.str _Entry_type original _Submission_date 2011-02-01 _Accession_date 2011-02-01 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Synthetic cationic anti-microbial peptide LAK160-P7' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Vermeer Louic S. . 2 Bui Tam T. . 3 Lan Yun . . 4 Jumagulova Elmira . . 5 Kozlowska Justyna . . 6 McIntyre Caitlin . . 7 Drake Alex F. . 8 Mason James A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 49 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-04-23 update author 'update entry citation' 2012-01-30 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 17441 LAK160-P12 17442 LAK160-P710 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Conformational flexibility determines selectivity and antibacterial, antiplasmodial, and anticancer potency of cationic alpha-helical peptides' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22869378 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Vermeer Louic S. . 2 Lan Yun . . 3 Abbate Vincenzo . . 4 Ruh Emrah . . 5 Bui Tam T. . 6 Wilkinson Louise J. . 7 Kanno Tokuwa . . 8 Jumagulova Elmira . . 9 Kozlowska Justyna . . 10 Patel Jayneil . . 11 McIntyre Caitlin A. . 12 Yam W. C. . 13 Siu Gilman . . 14 Atkinson R. Andrew . 15 Lam Jenny K.W. . 16 Bansal Sukhvinder S. . 17 Drake Alex F. . 18 Mitchell Graham H. . 19 Mason A. James . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 287 _Journal_issue 41 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 34120 _Page_last 34133 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name LAK160-P7 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label LAK160-P7 $LAK160-P7 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_LAK160-P7 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common LAK160-P7 _Molecular_mass 2666.540 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 24 _Mol_residue_sequence ; KKLKLAPAKLALLWKALALK LKKA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 LYS 2 2 LYS 3 3 LEU 4 4 LYS 5 5 LEU 6 6 ALA 7 7 PRO 8 8 ALA 9 9 LYS 10 10 LEU 11 11 ALA 12 12 LEU 13 13 LEU 14 14 TRP 15 15 LYS 16 16 ALA 17 17 LEU 18 18 ALA 19 19 LEU 20 20 LYS 21 21 LEU 22 22 LYS 23 23 LYS 24 24 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-11-10 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 2L96 "Solution Structure Of Lak160-P7" 100.00 24 100.00 100.00 1.97e-02 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $LAK160-P7 . . . . . . 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 $LAK160-P7 'obtained from a vendor' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type micelle _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $LAK160-P7 1 mM 'natural abundance' SDS 100 mM 'natural abundance' TRIS 5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.113 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version 2.2 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version 3.5.4 loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_AQUA _Saveframe_category software _Name AQUA _Version 3.2 loop_ _Vendor _Address _Electronic_address 'Rullmann, Doreleijers and Kaptein' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CNSSOLVE _Saveframe_category software _Name CNSSOLVE _Version 1.21 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details 'Used by aria, so some CNS files were replaced according to the ARIA installation instructions.' save_ save_Python _Saveframe_category software _Name Python _Version 2.6.5 loop_ _Vendor _Address _Electronic_address 'Python Software Foundation' . . stop_ loop_ _Task 'data analysis' stop_ _Details 'in-house developed python scripts to analyse results, details are in the paper.' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 7 . pH pressure 1 . atm temperature 310 . K 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label TSP H 1 'methyl carbons' ppm 0.00 internal direct . . . 1.0 $entry_citation $entry_citation 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 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name LAK160-P7 _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 LYS H H 7.543 0.000 1 2 1 1 LYS HA H 4.104 0.003 1 3 2 2 LYS H H 8.545 0.001 1 4 2 2 LYS HA H 4.353 0.006 1 5 3 3 LEU H H 7.891 0.003 1 6 3 3 LEU HA H 4.385 0.008 1 7 4 4 LYS H H 8.105 0.000 1 8 4 4 LYS HA H 4.271 0.005 1 9 5 5 LEU H H 7.586 0.000 1 10 5 5 LEU HA H 4.319 0.001 1 11 6 6 ALA H H 7.884 0.002 1 12 6 6 ALA HA H 4.601 0.001 1 13 7 7 PRO HA H 4.283 0.005 1 14 7 7 PRO HD2 H 3.847 0.067 1 15 7 7 PRO HD3 H 3.847 0.067 1 16 8 8 ALA H H 8.274 0.001 1 17 8 8 ALA HA H 4.164 0.000 1 18 9 9 LYS H H 7.869 0.002 1 19 9 9 LYS HA H 4.161 0.003 1 20 10 10 LEU H H 7.744 0.005 1 21 10 10 LEU HA H 4.095 0.000 1 22 11 11 ALA H H 7.951 0.002 1 23 11 11 ALA HA H 4.106 0.000 1 24 12 12 LEU H H 7.548 0.002 1 25 12 12 LEU HA H 4.041 0.000 1 26 13 13 LEU H H 7.728 0.002 1 27 13 13 LEU HA H 4.097 0.005 1 28 14 14 TRP H H 8.193 0.010 1 29 14 14 TRP HA H 4.433 0.004 1 30 15 15 LYS H H 7.944 0.006 1 31 15 15 LYS HA H 3.789 0.002 1 32 16 16 ALA H H 7.784 0.010 1 33 16 16 ALA HA H 4.095 0.013 1 34 17 17 LEU H H 8.175 0.003 1 35 17 17 LEU HA H 3.933 0.001 1 36 18 18 ALA H H 8.384 0.002 1 37 18 18 ALA HA H 3.700 0.004 1 38 19 19 LEU H H 7.518 0.013 1 39 19 19 LEU HA H 4.032 0.006 1 40 20 20 LYS H H 7.666 0.005 1 41 20 20 LYS HA H 4.137 0.008 1 42 21 21 LEU H H 8.077 0.007 1 43 21 21 LEU HA H 4.149 0.000 1 44 22 22 LYS H H 7.909 0.004 1 45 22 22 LYS HA H 4.138 0.007 1 46 23 23 LYS H H 7.817 0.005 1 47 23 23 LYS HA H 4.175 0.000 1 48 24 24 ALA H H 7.826 0.000 1 49 24 24 ALA HA H 4.209 0.000 1 stop_ save_