data_6041 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of the antimicrobial hexapeptide cyc-(RRWWRF) bound to DPC and SDS micelles ; _BMRB_accession_number 6041 _BMRB_flat_file_name bmr6041.str _Entry_type original _Submission_date 2003-12-11 _Accession_date 2003-12-11 _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 Appelt C. . . 2 Soumlderhaumlll J. A. . 3 Bienert M. . . 4 Dathe M. . . 5 Schmieder P. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 99 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-09-09 original BMRB . stop_ _Original_release_date 2003-12-11 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure of the Antimicrobial, Cationic Hexapeptide Cyclo(RRWWRF) and Its Analogues in Solution and Bound to Detergent Micelles ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16075425 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Appelt C. . . 2 Wessolowski A. . . 3 Soderhall J. A. . 4 Dathe M. . . 5 Schmieder P. . . stop_ _Journal_abbreviation ChemBioChem _Journal_volume 6 _Journal_issue 9 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1654 _Page_last 1662 _Year 2005 _Details . loop_ _Keyword 'antimicrobial peptide' 'cyclic peptide' stop_ save_ ################################## # Molecular system description # ################################## save_system_c-RW _Saveframe_category molecular_system _Mol_system_name c-RW _Abbreviation_common c-RW _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label c-RW $c-RW stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_c-RW _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common c-RW _Abbreviation_common c-RW _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 6 _Mol_residue_sequence ; RRWWRF ; loop_ _Residue_seq_code _Residue_label 1 ARG 2 ARG 3 TRP 4 TRP 5 ARG 6 PHE 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 $c-RW . . . . . . 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 $c-RW 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type micelles _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $c-RW 2.5 mM . DPC 50 mM [U-2H] H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type micelles _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $c-RW 2.5 mM . SDS 25 mM [U-2H] H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version 2.6 loop_ _Task collection stop_ _Details Bruker save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.1 loop_ _Task 'data analysis' stop_ _Details 'Goddard, T.D. and Kneller, D.G.' save_ save_AMBER _Saveframe_category software _Name AMBER _Version 6 loop_ _Task refinement 'structure solution' stop_ _Details Case save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_2D_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label . save_ save_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.3 . pH pressure 1 . atm temperature 300 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 . H 1 . ppm . . . . . . 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D NOESY' '2D TOCSY' DQF-COSY stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name c-RW _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 ARG HA H 3.925 0.003 . 2 . 1 ARG HB2 H 1.920 0.007 . 3 . 1 ARG HD2 H 3.208 0.001 . 4 . 1 ARG HE H 7.519 0.002 . 5 . 1 ARG HG2 H 1.588 0.009 . 6 . 1 ARG H H 8.969 0.001 . 7 . 2 ARG HA H 4.253 0.005 . 8 . 2 ARG HB2 H 1.587 0.005 . 9 . 2 ARG HD2 H 3.126 0.003 . 10 . 2 ARG HE H 7.504 0.001 . 11 . 2 ARG HG2 H 1.750 0.004 . 12 . 2 ARG HG3 H 1.432 0.002 . 13 . 2 ARG H H 8.361 0.002 . 14 . 3 TRP HA H 4.683 0.001 . 15 . 3 TRP HB2 H 3.450 0.003 . 16 . 3 TRP HB3 H 3.239 0.001 . 17 . 3 TRP HD1 H 7.365 0.001 . 18 . 3 TRP HE1 H 10.621 0.001 . 19 . 3 TRP HE3 H 7.716 0.003 . 20 . 3 TRP HH2 H 7.025 0.000 . 21 . 3 TRP H H 7.428 0.002 . 22 . 3 TRP HZ2 H 7.364 0.000 . 23 . 3 TRP HZ3 H 7.088 0.000 . 24 . 4 TRP HA H 4.177 0.003 . 25 . 4 TRP HB2 H 2.382 0.002 . 26 . 4 TRP HB3 H 3.122 0.003 . 27 . 4 TRP HD1 H 7.239 0.001 . 28 . 4 TRP HE1 H 10.923 0.001 . 29 . 4 TRP HE3 H 7.371 0.003 . 30 . 4 TRP HH2 H 7.075 0.000 . 31 . 4 TRP H H 8.902 0.001 . 32 . 4 TRP HZ2 H 7.480 0.002 . 33 . 4 TRP HZ3 H 7.004 0.002 . 34 . 5 ARG HA H 3.849 0.003 . 35 . 5 ARG HB2 H 0.222 0.007 . 36 . 5 ARG HB3 H 1.390 0.002 . 37 . 5 ARG HD2 H 2.573 0.004 . 38 . 5 ARG HD3 H 2.273 0.034 . 39 . 5 ARG HE H 7.055 0.002 . 40 . 5 ARG HG2 H 0.478 0.005 . 41 . 5 ARG HG3 H -0.055 0.005 . 42 . 5 ARG H H 6.298 0.003 . 43 . 6 PHE HA H 4.743 0.003 . 44 . 6 PHE HB2 H 3.219 0.005 . 45 . 6 PHE HB3 H 3.659 0.005 . 46 . 6 PHE HD1 H 7.400 0.003 . 47 . 6 PHE HE1 H 7.240 0.003 . 48 . 6 PHE H H 8.293 0.002 . stop_ save_ save_chemical_shift_set_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D NOESY' '2D TOCSY' DQF-COSY stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name c-RW _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 ARG HA H 4.073 0.005 . 2 . 1 ARG HB2 H 2.084 0.007 . 3 . 1 ARG HB3 H 1.957 0.004 . 4 . 1 ARG HD2 H 3.261 0.008 . 5 . 1 ARG HD3 H 3.313 0.001 . 6 . 1 ARG HE H 7.155 0.003 . 7 . 1 ARG HG2 H 1.808 0.007 . 8 . 1 ARG HG3 H 1.720 0.006 . 9 . 1 ARG H H 8.374 0.003 . 10 . 2 ARG HA H 4.265 0.005 . 11 . 2 ARG HB2 H 1.508 0.008 . 12 . 2 ARG HD2 H 3.058 0.005 . 13 . 2 ARG HE H 6.895 0.003 . 14 . 2 ARG HG2 H 1.420 0.008 . 15 . 2 ARG H H 8.203 0.004 . 16 . 3 TRP HA H 4.751 0.001 . 17 . 3 TRP HB2 H 3.278 0.002 . 18 . 3 TRP HB3 H 3.336 0.003 . 19 . 3 TRP HD1 H 7.374 0.004 . 20 . 3 TRP HE1 H 9.734 0.006 . 21 . 3 TRP HE3 H 7.704 0.003 . 22 . 3 TRP HH2 H 7.012 0.005 . 23 . 3 TRP HZ2 H 7.316 0.003 . 24 . 3 TRP HZ3 H 7.092 0.004 . 25 . 3 TRP H H 7.085 0.003 . 26 . 4 TRP HA H 4.207 0.004 . 27 . 4 TRP HB2 H 2.499 0.007 . 28 . 4 TRP HB3 H 3.165 0.007 . 29 . 4 TRP HD1 H 7.322 0.010 . 30 . 4 TRP HE1 H 10.182 0.004 . 31 . 4 TRP HE3 H 7.260 0.005 . 32 . 4 TRP HH2 H 7.075 0.005 . 33 . 4 TRP HZ2 H 7.490 0.003 . 34 . 4 TRP HZ3 H 6.963 0.004 . 35 . 4 TRP H H 8.721 0.003 . 36 . 5 ARG HA H 3.890 0.004 . 37 . 5 ARG HB2 H 0.090 0.004 . 38 . 5 ARG HB3 H 1.284 0.006 . 39 . 5 ARG HD2 H 2.406 0.003 . 40 . 5 ARG HD3 H 2.173 0.005 . 41 . 5 ARG HE H 6.528 0.002 . 42 . 5 ARG HG2 H 0.315 0.005 . 43 . 5 ARG HG3 H -0.340 0.006 . 44 . 5 ARG H H 6.098 0.002 . 45 . 6 PHE HA H 4.841 0.002 . 46 . 6 PHE HB2 H 3.330 0.003 . 47 . 6 PHE HB3 H 3.882 0.006 . 48 . 6 PHE HD1 H 7.372 0.006 . 49 . 6 PHE HE1 H 7.415 0.006 . 50 . 6 PHE HZ H 7.272 0.008 . 51 . 6 PHE H H 8.249 0.003 . stop_ save_