data_19457 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solid-state NMR structure of piscidin 3 in aligned 1:1 phosphatidylethanolamine/phosphoglycerol lipid bilayers ; _BMRB_accession_number 19457 _BMRB_flat_file_name bmr19457.str _Entry_type original _Submission_date 2013-08-28 _Accession_date 2013-08-28 _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 Fu R. . . 2 Tian Y. . . 3 'Perrin Jr.' B. S. . 4 Grant C. V. . 5 Pastor R. W. . 6 Cotten M. L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "15N chemical shifts" 21 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-04-28 update BMRB 'update entry citation' 2014-01-21 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 19454 'piscidin 1 in aligned 3:1 phosphatidylethanolamine/phosphoglycerol lipid bilayers' 19455 'piscidin 1 in aligned 1:1 phosphatidylethanolamine/phosphoglycerol lipid bilayers' 19456 'piscidin 3 in aligned 3:1 phosphatidylcholine/phosphoglycerol lipid bilayers' stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'High-Resolution Structures and Orientations of Antimicrobial Peptides Piscidin 1 and Piscidin 3 in Fluid Bilayers Reveal Tilting, Kinking, and Bilayer Immersion' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24410116 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'Perrin Jr.' B. S. . 2 Fu R. . . 3 Tian Y. . . 4 Grant C. V. . 5 Wieczorek W. E. . 6 Dao A. E. . 7 Hayden R. M. . 8 Burzynski C. M. . 9 Venable R. M. . 10 Opella S. J. . 11 Pastor R. W. . 12 Cotten M. L. . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_volume 136 _Journal_issue 9 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3491 _Page_last 3504 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'piscidin 3 in aligned 1:1 phosphatidylethanolamine/phosphoglycerol lipid bilayers' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Piscidin 3' $Piscidin_3 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_Piscidin_3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Piscidin_3 _Molecular_mass 2490.9 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 23 _Mol_residue_sequence ; FIHHIFRGIVHAGRSIGRFL TGX ; loop_ _Residue_seq_code _Residue_label 1 PHE 2 ILE 3 HIS 4 HIS 5 ILE 6 PHE 7 ARG 8 GLY 9 ILE 10 VAL 11 HIS 12 ALA 13 GLY 14 ARG 15 SER 16 ILE 17 GLY 18 ARG 19 PHE 20 LEU 21 THR 22 GLY 23 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-11-09 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 19456 Piscidin_3 95.65 23 100.00 100.00 1.29e-04 PDB 2MCW "Solid-state Nmr Structure Of Piscidin 3 In Aligned 3:1 Phosphatidylcholine/phosphoglycerol Lipid Bilayers" 95.65 23 100.00 100.00 1.29e-04 PDB 2MCX "Solid-state Nmr Structure Of Piscidin 3 In Aligned 1:1 Phosphatidylethanolamine/phosphoglycerol Lipid Bilayers" 95.65 23 100.00 100.00 1.29e-04 SP P0C006 "RecName: Full=Piscidin-3 [Morone chrysops x Morone saxatilis]" 95.65 22 100.00 100.00 1.30e-04 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'AMINO GROUP' _BMRB_code NH2 _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N HN1 ? ? SING N HN2 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic _Details $Piscidin_3 'White bass' 46259 Eukaryota Metazoa Morone chrysops P0C006.1 'Mast cells (gill, skin and gut), and lining blood vessels in the viscera, also found in Morone saxatilis' 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 _Details $Piscidin_3 'chemical synthesis' . . . . . 'Synthetic construct (Morone chrysops x Morone saxatilis)' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type 'oriented membrane film' _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Piscidin_3 . mM 15 20 [15N]-F1S15 '1:1 (molar) 1-palmitoyl-2-oleoyl-sn-glycero-phosphatidylethanolamine/1-palmitoyl-2-oleoyl-sn-glycero-phosphoglycerol' . mM 300 400 'natural abundance' H2O 100 % . . 'natural abundance' 'phosphate buffer' 40 mM . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type 'oriented membrane film' _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Piscidin_3 . mM 15 20 [15N]-I2I5G8 '1:1 (molar) 1-palmitoyl-2-oleoyl-sn-glycero-phosphatidylethanolamine/1-palmitoyl-2-oleoyl-sn-glycero-phosphoglycerol' . mM 300 400 'natural abundance' H2O 100 % . . 'natural abundance' 'phosphate buffer' 40 mM . . 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type 'oriented membrane film' _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Piscidin_3 . mM 15 20 [U-15N]-H3 '1:1 (molar) 1-palmitoyl-2-oleoyl-sn-glycero-phosphatidylethanolamine/1-palmitoyl-2-oleoyl-sn-glycero-phosphoglycerol' . mM 300 400 'natural abundance' H2O 100 % . . 'natural abundance' 'phosphate buffer' 40 mM . . 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type 'oriented membrane film' _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Piscidin_3 . mM 15 20 [U-15N]-H4 '1:1 (molar) 1-palmitoyl-2-oleoyl-sn-glycero-phosphatidylethanolamine/1-palmitoyl-2-oleoyl-sn-glycero-phosphoglycerol' . mM 300 400 'natural abundance' H2O 100 % . . 'natural abundance' 'phosphate buffer' 40 mM . . 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type 'oriented membrane film' _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Piscidin_3 . mM 15 20 [15N]-F6I9 '1:1 (molar) 1-palmitoyl-2-oleoyl-sn-glycero-phosphatidylethanolamine/1-palmitoyl-2-oleoyl-sn-glycero-phosphoglycerol' . mM 300 400 'natural abundance' H2O 100 % . . 'natural abundance' 'phosphate buffer' 40 mM . . 'natural abundance' stop_ save_ save_sample_6 _Saveframe_category sample _Sample_type 'oriented membrane film' _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Piscidin_3 . mM 15 20 [U-15N]-R7 '1:1 (molar) 1-palmitoyl-2-oleoyl-sn-glycero-phosphatidylethanolamine/1-palmitoyl-2-oleoyl-sn-glycero-phosphoglycerol' . mM 300 400 'natural abundance' H2O 100 % . . 'natural abundance' 'phosphate buffer' 40 mM . . 'natural abundance' stop_ save_ save_sample_7 _Saveframe_category sample _Sample_type 'oriented membrane film' _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Piscidin_3 . mM 15 20 [15N]-V10G13I16 '1:1 (molar) 1-palmitoyl-2-oleoyl-sn-glycero-phosphatidylethanolamine/1-palmitoyl-2-oleoyl-sn-glycero-phosphoglycerol' . mM 300 400 'natural abundance' H2O 100 % . . 'natural abundance' 'phosphate buffer' 40 mM . . 'natural abundance' stop_ save_ save_sample_8 _Saveframe_category sample _Sample_type 'oriented membrane film' _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Piscidin_3 . mM 15 20 [U-15N]-H11 '1:1 (molar) 1-palmitoyl-2-oleoyl-sn-glycero-phosphatidylethanolamine/1-palmitoyl-2-oleoyl-sn-glycero-phosphoglycerol' . mM 300 400 'natural abundance' H2O 100 % . . 'natural abundance' 'phosphate buffer' 40 mM . . 'natural abundance' stop_ save_ save_sample_9 _Saveframe_category sample _Sample_type 'oriented membrane film' _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Piscidin_3 . mM 15 20 [U-15N]-R14 '1:1 (molar) 1-palmitoyl-2-oleoyl-sn-glycero-phosphatidylethanolamine/1-palmitoyl-2-oleoyl-sn-glycero-phosphoglycerol' . mM 300 400 'natural abundance' H2O 100 % . . 'natural abundance' 'phosphate buffer' 40 mM . . 'natural abundance' stop_ save_ save_sample_10 _Saveframe_category sample _Sample_type 'oriented membrane film' _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Piscidin_3 . mM 15 20 [15N]-G17F19L20 '1:1 (molar) 1-palmitoyl-2-oleoyl-sn-glycero-phosphatidylethanolamine/1-palmitoyl-2-oleoyl-sn-glycero-phosphoglycerol' . mM 300 400 'natural abundance' H2O 100 % . . 'natural abundance' 'phosphate buffer' 40 mM . . 'natural abundance' stop_ save_ save_sample_11 _Saveframe_category sample _Sample_type 'oriented membrane film' _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Piscidin_3 . mM 15 20 [U-15N]-R18 '1:1 (molar) 1-palmitoyl-2-oleoyl-sn-glycero-phosphatidylethanolamine/1-palmitoyl-2-oleoyl-sn-glycero-phosphoglycerol' . mM 300 400 'natural abundance' H2O 100 % . . 'natural abundance' 'phosphate buffer' 40 mM . . 'natural abundance' stop_ save_ save_sample_12 _Saveframe_category sample _Sample_type 'oriented membrane film' _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Piscidin_3 . mM 15 20 [15N]-T21G22 '1:1 (molar) 1-palmitoyl-2-oleoyl-sn-glycero-phosphatidylethanolamine/1-palmitoyl-2-oleoyl-sn-glycero-phosphoglycerol' . mM 300 400 'natural abundance' H2O 100 % . . 'natural abundance' 'phosphate buffer' 40 mM . . 'natural abundance' stop_ save_ save_sample_13 _Saveframe_category sample _Sample_type 'oriented membrane film' _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Piscidin_3 . mM 15 20 [15N]-A12G17 '1:1 (molar) 1-palmitoyl-2-oleoyl-sn-glycero-phosphatidylethanolamine/1-palmitoyl-2-oleoyl-sn-glycero-phosphoglycerol' . mM 300 400 'natural abundance' H2O 100 % . . 'natural abundance' 'phosphate buffer' 40 mM . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Brunger A. T. et.al.' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_15N_1H_solid-state_de-HETCOR_1 _Saveframe_category NMR_applied_experiment _Experiment_name '15N_1H solid-state de-HETCOR' _Sample_label $sample_1 save_ save_15N_1H_solid-state_de-HETCOR_2 _Saveframe_category NMR_applied_experiment _Experiment_name '15N_1H solid-state de-HETCOR' _Sample_label $sample_2 save_ save_15N_1H_solid-state_de-HETCOR_3 _Saveframe_category NMR_applied_experiment _Experiment_name '15N_1H solid-state de-HETCOR' _Sample_label $sample_3 save_ save_15N_1H_solid-state_de-HETCOR_4 _Saveframe_category NMR_applied_experiment _Experiment_name '15N_1H solid-state de-HETCOR' _Sample_label $sample_4 save_ save_15N_1H_solid-state_de-HETCOR_5 _Saveframe_category NMR_applied_experiment _Experiment_name '15N_1H solid-state de-HETCOR' _Sample_label $sample_5 save_ save_15N_1H_solid-state_de-HETCOR_6 _Saveframe_category NMR_applied_experiment _Experiment_name '15N_1H solid-state de-HETCOR' _Sample_label $sample_6 save_ save_15N_1H_solid-state_de-HETCOR_7 _Saveframe_category NMR_applied_experiment _Experiment_name '15N_1H solid-state de-HETCOR' _Sample_label $sample_7 save_ save_15N_1H_solid-state_de-HETCOR_8 _Saveframe_category NMR_applied_experiment _Experiment_name '15N_1H solid-state de-HETCOR' _Sample_label $sample_8 save_ save_15N_1H_solid-state_de-HETCOR_9 _Saveframe_category NMR_applied_experiment _Experiment_name '15N_1H solid-state de-HETCOR' _Sample_label $sample_9 save_ save_15N_1H_solid-state_de-HETCOR_10 _Saveframe_category NMR_applied_experiment _Experiment_name '15N_1H solid-state de-HETCOR' _Sample_label $sample_10 save_ save_15N_1H_solid-state_de-HETCOR_11 _Saveframe_category NMR_applied_experiment _Experiment_name '15N_1H solid-state de-HETCOR' _Sample_label $sample_11 save_ save_15N_1H_solid-state_de-HETCOR_12 _Saveframe_category NMR_applied_experiment _Experiment_name '15N_1H solid-state de-HETCOR' _Sample_label $sample_12 save_ save_15N_1H_solid-state_de-HETCOR_13 _Saveframe_category NMR_applied_experiment _Experiment_name '15N_1H solid-state de-HETCOR' _Sample_label $sample_13 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 40 . mM pH 6.0 . pH pressure 1 . atm temperature 305 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'reference for 15N was (15NH4)2SO4' 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 '[15N] ammonium sulfate' N 15 nitrogen ppm 26.8 external 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 '15N_1H solid-state de-HETCOR' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 $sample_4 $sample_5 $sample_6 $sample_7 $sample_8 $sample_9 $sample_10 $sample_11 $sample_12 $sample_13 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Piscidin 3' _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 2 2 ILE N N 82.0 2.00 1 2 3 3 HIS N N 62.5 2.00 1 3 4 4 HIS N N 71.5 2.00 1 4 5 5 ILE N N 51.3 2.00 1 5 6 6 PHE N N 67.4 2.00 1 6 7 7 ARG N N 41.5 2.00 1 7 8 8 GLY N N 47.1 2.00 1 8 9 9 ILE N N 51.8 2.00 1 9 10 10 VAL N N 44.2 2.00 1 10 11 11 HIS N N 61.5 2.00 1 11 12 12 ALA N N 51.4 2.00 1 12 13 13 GLY N N 54.6 2.00 1 13 14 14 ARG N N 50.3 2.00 1 14 15 15 SER N N 65.6 2.00 1 15 16 16 ILE N N 36.5 2.00 1 16 17 17 GLY N N 41.8 2.00 1 17 18 18 ARG N N 57.8 2.00 1 18 19 19 PHE N N 58.6 2.00 1 19 20 20 LEU N N 50.0 2.00 1 20 21 21 THR N N 41.1 2.00 1 21 22 22 GLY N N 39.0 2.00 1 stop_ save_