data_21008 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; LPS bound structure of Temporin-1Tl ; _BMRB_accession_number 21008 _BMRB_flat_file_name bmr21008.str _Entry_type original _Submission_date 2011-04-27 _Accession_date 2011-04-27 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'A short antimicrobial peptide from frog skin' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bhattacharyya Surajit . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 structure_coordinate_set 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 82 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-06-28 update BMRB 'coordinate file not annotated' 2011-07-11 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 21005 'related peptides' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR Structures and Interactions of Temporin-1Tl and Temporin-1Tb with Lipopolysaccharide Micelles: MECHANISTIC INSIGHTS INTO OUTER MEMBRANE PERMEABILIZATION AND SYNERGISTIC ACTIVITY' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21586570 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bhunia Anirban . . 2 Saravanan Rathi . . 3 Mohanram Harini . . 4 Mangoni Maria L. . 5 Bhattacharjya Surajit . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 286 _Journal_issue 27 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 24394 _Page_last 24406 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name TemporinL _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'TemporinL, chain 1' $TemporinL_dimer 'TemporinL, chain 2' $TemporinL_dimer stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'homodimer of two helices' save_ ######################## # Monomeric polymers # ######################## save_TemporinL_dimer _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 3838.507 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 13 _Mol_residue_sequence FVQWFSKFLGRIL loop_ _Residue_seq_code _Residue_label 1 PHE 2 VAL 3 GLN 4 TRP 5 PHE 6 SER 7 LYS 8 PHE 9 LEU 10 GLY 11 ARG 12 ILE 13 LEU 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 $TemporinL_dimer 'common frog' 8407 Eukaryota Metazoa Rana temporaria 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 $TemporinL_dimer 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.5mM TemporinL and 14.5micro molar of E.coli LPS' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TemporinL_dimer 0.5 mM 'natural abundance' LPS 14.5 microM 'natural abundance' H20 90 % 'natural abundance' D20 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 600 _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_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 290 . K pH 4.5 . pH stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_1H _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 'methylene protons' ppm 0 internal direct . . . 1 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_temporinL _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 $1H _Mol_system_component_name 'TemporinL, chain 1' _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 PHE HA H 4.030 0.003 1 2 1 1 PHE HB2 H 3.172 0.004 2 3 1 1 PHE HB3 H 3.172 0.004 2 4 1 1 PHE HD1 H 7.219 0.001 3 5 1 1 PHE HD2 H 7.219 0.001 3 6 1 1 PHE HE1 H 7.356 0.002 3 7 1 1 PHE HE2 H 7.356 0.002 3 8 2 2 VAL H H 8.609 0.022 1 9 2 2 VAL HA H 4.720 0.057 1 10 2 2 VAL HB H 1.613 0.030 1 11 2 2 VAL HG1 H 0.734 0.019 2 12 2 2 VAL HG2 H 0.849 0.003 2 13 3 3 GLN H H 8.440 0.028 1 14 3 3 GLN HA H 4.423 0.007 1 15 3 3 GLN HB2 H 2.269 0.006 2 16 3 3 GLN HB3 H 2.046 0.013 2 17 3 3 GLN HG2 H 2.185 0.005 2 18 3 3 GLN HG3 H 2.185 0.005 2 19 4 4 TRP H H 8.256 0.013 1 20 4 4 TRP HA H 4.149 0.003 1 21 4 4 TRP HB2 H 1.849 0.005 2 22 4 4 TRP HB3 H 1.849 0.005 2 23 4 4 TRP HD1 H 7.211 0.016 1 24 4 4 TRP HE1 H 10.155 0.012 1 25 4 4 TRP HE3 H 7.555 0.018 1 26 4 4 TRP HZ2 H 7.481 0.007 1 27 4 4 TRP HZ3 H 7.103 0.004 1 28 4 4 TRP HH2 H 7.134 0.004 1 29 5 5 PHE H H 7.873 0.016 1 30 5 5 PHE HA H 4.485 0.007 1 31 5 5 PHE HB2 H 2.861 0.015 2 32 5 5 PHE HB3 H 2.901 0.013 2 33 5 5 PHE HE1 H 7.348 0.006 3 34 5 5 PHE HE2 H 7.348 0.006 3 35 6 6 SER H H 8.469 0.005 1 36 6 6 SER HA H 3.935 0.009 1 37 6 6 SER HB2 H 3.730 0.004 2 38 6 6 SER HB3 H 3.825 0.012 2 39 7 7 LYS H H 8.256 0.031 1 40 7 7 LYS HA H 4.179 0.007 1 41 7 7 LYS HB2 H 2.977 0.026 2 42 7 7 LYS HB3 H 2.782 0.010 2 43 7 7 LYS HG2 H 1.232 0.007 2 44 7 7 LYS HG3 H 1.232 0.007 2 45 7 7 LYS HD2 H 1.616 0.019 2 46 7 7 LYS HD3 H 1.616 0.019 2 47 8 8 PHE H H 8.194 0.022 1 48 8 8 PHE HA H 4.599 0.003 1 49 8 8 PHE HB2 H 3.126 0.041 2 50 8 8 PHE HB3 H 3.005 0.060 2 51 8 8 PHE HE1 H 7.347 0.001 3 52 8 8 PHE HE2 H 7.347 0.001 3 53 9 9 LEU H H 8.149 0.114 1 54 9 9 LEU HA H 4.307 0.035 1 55 9 9 LEU HB2 H 1.577 0.015 2 56 9 9 LEU HB3 H 1.577 0.015 2 57 9 9 LEU HG H 1.551 0.081 1 58 9 9 LEU HD1 H 0.906 0.002 2 59 9 9 LEU HD2 H 0.847 0.002 2 60 10 10 GLY H H 8.162 0.007 1 61 10 10 GLY HA2 H 3.845 0.005 2 62 10 10 GLY HA3 H 3.845 0.005 2 63 11 11 ARG H H 8.069 0.021 1 64 11 11 ARG HA H 4.339 0.014 1 65 11 11 ARG HB2 H 1.741 0.007 2 66 11 11 ARG HB3 H 1.837 0.008 2 67 11 11 ARG HG2 H 1.581 0.005 2 68 11 11 ARG HG3 H 1.581 0.005 2 69 11 11 ARG HD2 H 3.164 0.003 2 70 11 11 ARG HD3 H 3.164 0.003 2 71 12 12 ILE H H 8.320 0.029 1 72 12 12 ILE HA H 4.160 0.006 1 73 12 12 ILE HB H 1.845 0.004 1 74 12 12 ILE HG12 H 1.496 0.004 2 75 12 12 ILE HG2 H 1.184 0.015 1 76 12 12 ILE HD1 H 0.888 0.008 1 77 13 13 LEU H H 8.292 0.148 1 78 13 13 LEU HA H 4.312 0.008 1 79 13 13 LEU HB2 H 1.618 0.018 2 80 13 13 LEU HB3 H 1.618 0.018 2 81 13 13 LEU HD1 H 0.864 0.005 2 82 13 13 LEU HD2 H 0.852 0.008 2 stop_ save_