data_15583 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of N-terminal Fowlicidin-1 in the presence of LPS ; _BMRB_accession_number 15583 _BMRB_flat_file_name bmr15583.str _Entry_type original _Submission_date 2007-12-06 _Accession_date 2007-12-06 _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 Bhunia Anirban . . 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" 75 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-02-20 update BMRB 'complete entry citation' 2008-10-31 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Lipopolysaccharide bound structures of the active fragments of fowlicidin-1, a cathelicidin family of antimicrobial and antiendotoxic peptide from chicken, determined by transferred nuclear overhauser effect spectroscopy ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18844294 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bhunia Anirban . . 2 Mohanram Harini . . 3 Bhattacharjya Surajit . . stop_ _Journal_abbreviation Biopolymers _Journal_volume 92 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 9 _Page_last 22 _Year 2009 _Details . loop_ _Keyword Cathelicidin Fowlicidin-1 LPS NMR RG16 stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name RG16 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label RG16 $RG16 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'Antimicrobial peptide, hemolytic assay' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_RG16 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common RG16 _Molecular_mass 1868.359 _Mol_thiol_state 'not present' loop_ _Biological_function 'Antimicrobial peptide' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 16 _Mol_residue_sequence RVKRVWPLVIRTVIAG loop_ _Residue_seq_code _Residue_label 1 ARG 2 VAL 3 LYS 4 ARG 5 VAL 6 TRP 7 PRO 8 LEU 9 VAL 10 ILE 11 ARG 12 THR 13 VAL 14 ILE 15 ALA 16 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-30 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 15978 Fowlicidin-1 100.00 16 100.00 100.00 2.80e+00 BMRB 21013 RI23 100.00 23 100.00 100.00 1.77e+00 PDB 2AMN "Solution Structure Of Fowlicidin-1, A Novel Cathelicidin Antimicrobial Peptide From Chicken" 100.00 26 100.00 100.00 1.48e+00 DBJ BAF75952 "cathelicidin-1 [Gallus gallus]" 100.00 148 100.00 100.00 3.16e-01 GB AAS99323 "cathelicidin [Gallus gallus]" 100.00 148 100.00 100.00 3.16e-01 GB AAZ42399 "fowlicidin-1 [Gallus gallus]" 100.00 148 100.00 100.00 3.16e-01 GB AAZ65841 "fowlicidin-1 [Gallus gallus]" 100.00 148 100.00 100.00 2.93e-01 GB ACR22842 "fowlicidin-1 [Gallus gallus]" 100.00 148 100.00 100.00 3.16e-01 GB ADZ99028 "fowlicidin-1 [Gallus gallus]" 100.00 148 100.00 100.00 3.16e-01 REF NP_001001605 "cathelicidin-1 precursor [Gallus gallus]" 100.00 148 100.00 100.00 3.16e-01 SP Q6QLQ5 "RecName: Full=Cathelicidin-1; Short=CATH-1; AltName: Full=Fowlicidin-1; Flags: Precursor" 100.00 148 100.00 100.00 3.16e-01 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $RG16 . . . . Standard "F-moc solid phase peptide synthesis" 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 $RG16 'Standard F-moc solid phase peptide synthesised' . Solid "phase peptide 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 $RG16 0.5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_DYANA _Saveframe_category software _Name DYANA _Version 1.5 loop_ _Vendor _Address _Electronic_address 'Guntert, Braun and Wuthrich' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details 'equipped with cryo-probe' 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_trNOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H trNOESY' _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 pH 4.5 . pH temperature 298 . 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 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_ _Software_label $DYANA stop_ loop_ _Experiment_label '2D 1H-1H trNOESY' 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 RG16 _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 4.09 0.020 1 2 1 1 ARG HE H 7.13 0.020 1 3 2 2 VAL H H 8.63 0.020 1 4 2 2 VAL HA H 4.16 0.020 1 5 2 2 VAL HB H 2.05 0.020 1 6 2 2 VAL HG1 H 0.95 0.020 2 7 2 2 VAL HG2 H 0.95 0.020 2 8 3 3 LYS H H 8.52 0.020 1 9 3 3 LYS HA H 4.30 0.020 1 10 3 3 LYS HB2 H 1.77 0.020 2 11 3 3 LYS HB3 H 1.77 0.020 2 12 3 3 LYS HE3 H 3.00 0.020 1 13 3 3 LYS HG2 H 1.42 0.020 2 14 4 4 ARG H H 8.32 0.020 1 15 4 4 ARG HA H 4.24 0.020 1 16 4 4 ARG HB3 H 1.60 0.020 2 17 4 4 ARG HD2 H 2.94 0.020 2 18 4 4 ARG HE H 6.85 0.020 1 19 4 4 ARG HG2 H 1.37 0.020 2 20 5 5 VAL H H 8.14 0.020 1 21 5 5 VAL HA H 4.10 0.020 1 22 5 5 VAL HB H 1.92 0.020 1 23 5 5 VAL HG1 H 0.84 0.020 2 24 5 5 VAL HG2 H 0.84 0.020 2 25 6 6 TRP H H 8.42 0.020 1 26 6 6 TRP HA H 4.94 0.020 1 27 6 6 TRP HB2 H 3.35 0.020 2 28 6 6 TRP HB3 H 3.05 0.020 2 29 6 6 TRP HD1 H 7.26 0.020 1 30 6 6 TRP HE1 H 10.10 0.020 1 31 6 6 TRP HE3 H 7.69 0.020 1 32 6 6 TRP HZ2 H 7.47 0.020 1 33 7 7 PRO HB2 H 2.29 0.020 2 34 7 7 PRO HB3 H 2.03 0.020 2 35 7 7 PRO HD2 H 3.83 0.020 2 36 7 7 PRO HD3 H 3.68 0.020 2 37 8 8 LEU H H 8.26 0.020 1 38 8 8 LEU HA H 4.35 0.020 1 39 8 8 LEU HB3 H 1.61 0.020 2 40 8 8 LEU HD1 H 0.94 0.020 2 41 9 9 VAL H H 8.20 0.020 1 42 9 9 VAL HA H 4.11 0.020 1 43 9 9 VAL HB H 2.01 0.020 1 44 9 9 VAL HG1 H 0.93 0.020 2 45 9 9 VAL HG2 H 0.93 0.020 2 46 10 10 ILE H H 8.36 0.020 1 47 10 10 ILE HA H 4.18 0.020 1 48 10 10 ILE HB H 1.85 0.020 1 49 10 10 ILE HD1 H 0.87 0.020 1 50 10 10 ILE HG13 H 1.19 0.020 2 51 11 11 ARG H H 8.49 0.020 1 52 11 11 ARG HA H 4.43 0.020 1 53 11 11 ARG HB2 H 1.84 0.020 2 54 11 11 ARG HD2 H 3.19 0.020 2 55 11 11 ARG HE H 7.18 0.020 1 56 11 11 ARG HG2 H 1.64 0.020 2 57 12 12 THR H H 8.24 0.020 1 58 12 12 THR HA H 4.33 0.020 1 59 12 12 THR HB H 4.14 0.020 1 60 12 12 THR HG2 H 1.18 0.020 1 61 13 13 VAL H H 8.27 0.020 1 62 13 13 VAL HA H 4.13 0.020 1 63 13 13 VAL HB H 2.04 0.020 1 64 13 13 VAL HG1 H 0.91 0.020 2 65 13 13 VAL HG2 H 0.91 0.020 2 66 14 14 ILE H H 8.29 0.020 1 67 14 14 ILE HA H 4.14 0.020 1 68 14 14 ILE HB H 1.84 0.020 1 69 14 14 ILE HD1 H 0.91 0.020 1 70 14 14 ILE HG13 H 1.18 0.020 2 71 15 15 ALA H H 8.49 0.020 1 72 15 15 ALA HA H 4.32 0.020 1 73 15 15 ALA HB H 1.38 0.020 1 74 16 16 GLY H H 8.41 0.020 1 75 16 16 GLY HA2 H 3.87 0.020 2 stop_ save_