data_17450 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of AS1p-Tar in 10% negatively charged bicelles ; _BMRB_accession_number 17450 _BMRB_flat_file_name bmr17450.str _Entry_type original _Submission_date 2011-02-09 _Accession_date 2011-02-09 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Solution structure of AS1p-Tar in 10% negatively charged bicelles' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Unnerstale Sofia . . 2 'von Heijne' Gunnar . . 3 Draheim Roger R. . 4 Maler Lena . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 80 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-08-17 original author . stop_ _Original_release_date 2011-08-17 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural characterization of AS1-membrane interactions from a subset of HAMP domains.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21763270 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Unnerstale Sofia . . 2 Maler Lena . . 3 Draheim Roger R. . stop_ _Journal_abbreviation 'Biochim. Biophys. Acta.' _Journal_name_full 'Biochimica et biophysica acta' _Journal_volume 1808 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2403 _Page_last 2412 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name AS1p-TarEc _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label AS1p-TarEc $AS1p-TarEc 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_AS1p-TarEc _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common AS1p-TarEc _Molecular_mass 2120.664 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 19 _Mol_residue_sequence RMLLTPLAKIIAHIREIAG loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ARG 2 2 MET 3 3 LEU 4 4 LEU 5 5 THR 6 6 PRO 7 7 LEU 8 8 ALA 9 9 LYS 10 10 ILE 11 11 ILE 12 12 ALA 13 13 HIS 14 14 ILE 15 15 ARG 16 16 GLU 17 17 ILE 18 18 ALA 19 19 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 2L9G "Solution Structure Of As1p-Tar In 10% Negatively Charged Bicelles" 100.00 19 100.00 100.00 1.22e-02 DBJ BAA15702 "methyl-accepting chemotaxis protein II [Escherichia coli str. K12 substr. W3110]" 100.00 553 100.00 100.00 3.98e-02 DBJ BAB36019 "methyl-accepting chemotaxis protein II [Escherichia coli O157:H7 str. Sakai]" 100.00 553 100.00 100.00 3.83e-02 DBJ BAG77645 "methyl-accepting chemotaxis protein II [Escherichia coli SE11]" 100.00 553 100.00 100.00 3.98e-02 DBJ BAI25977 "methyl-accepting chemotaxis protein II [Escherichia coli O26:H11 str. 11368]" 100.00 553 100.00 100.00 4.68e-02 DBJ BAI30940 "methyl-accepting chemotaxis protein II [Escherichia coli O103:H2 str. 12009]" 100.00 553 100.00 100.00 4.06e-02 EMBL CAP76374 "Methyl-accepting chemotaxis protein II [Escherichia coli LF82]" 100.00 553 100.00 100.00 4.46e-02 EMBL CAQ32363 "tar, subunit of MCP-II [Escherichia coli BL21(DE3)]" 100.00 553 100.00 100.00 3.98e-02 EMBL CAQ98826 "methyl-accepting chemotaxis protein II [Escherichia coli IAI1]" 100.00 553 100.00 100.00 3.98e-02 EMBL CAR03245 "methyl-accepting chemotaxis protein II [Escherichia coli S88]" 100.00 553 100.00 100.00 4.34e-02 EMBL CAR08345 "methyl-accepting chemotaxis protein II [Escherichia coli ED1a]" 100.00 553 100.00 100.00 4.34e-02 GB AAA23566 "methyl-accepting chemotaxis protein II [Escherichia coli]" 100.00 553 100.00 100.00 4.02e-02 GB AAC74956 "methyl-accepting chemotaxis protein II [Escherichia coli str. K-12 substr. MG1655]" 100.00 553 100.00 100.00 3.98e-02 GB AAG56876 "methyl-accepting chemotaxis protein II, aspartate sensor receptor [Escherichia coli O157:H7 str. EDL933]" 100.00 553 100.00 100.00 3.72e-02 GB AAN80760 "Methyl-accepting chemotaxis protein II [Escherichia coli CFT073]" 100.00 560 100.00 100.00 4.07e-02 GB AAZ87948 "methyl-accepting chemotaxis protein II [Shigella sonnei Ss046]" 100.00 553 100.00 100.00 4.17e-02 REF NP_310623 "methyl-accepting chemotaxis protein II [Escherichia coli O157:H7 str. Sakai]" 100.00 553 100.00 100.00 3.83e-02 REF NP_416400 "methyl-accepting chemotaxis protein II [Escherichia coli str. K-12 substr. MG1655]" 100.00 553 100.00 100.00 3.98e-02 REF WP_000610393 "methyl-accepting chemotaxis protein [Escherichia coli]" 100.00 524 100.00 100.00 4.86e-02 REF WP_001178545 "chemotaxis protein [Shigella dysenteriae]" 100.00 326 100.00 100.00 4.77e-02 REF WP_001178547 "hypothetical protein [Shigella boydii]" 100.00 397 100.00 100.00 4.68e-02 SP P07017 "RecName: Full=Methyl-accepting chemotaxis protein II; Short=MCP-II; AltName: Full=Aspartate chemoreceptor protein" 100.00 553 100.00 100.00 3.98e-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 $AS1p-TarEc 'E. coli' 562 Bacteria . Escherichia coli 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 $AS1p-TarEc 'chemical synthesis' . Escherichia coli . . 'Obtained from PolyPeptide Group (Strasbourg, France) and were used without further purification.' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '2 mM AS1p-TarEc and 300 mM [DMPC/DMPG 9:1]/[DHPC] phospholipid bicelles, q-ratio 0.25, dissolved in 50 mM sodium phosphate buffer, pH 7.2.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium phosphate' 50 mM 'natural abundance' DHPC 240 mM [U-2H] DMPC 54 mM [U-2H] DMPG 6 mM [U-2H] H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' $AS1p-TarEc 2 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.114 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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 '298 K' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.05 . M pH 7.2 . pH pressure 1 . atm 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label water H 1 protons ppm 4.753 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' '2D 1H-1H TOCSY' 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 AS1p-TarEc _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 3.848 0.02 1 2 1 1 ARG HB2 H 1.957 0.02 2 3 1 1 ARG HB3 H 1.76 0.02 2 4 1 1 ARG HG2 H 1.624 0.02 2 5 1 1 ARG HG3 H 1.581 0.02 2 6 1 1 ARG H H 8.695 0.02 1 7 2 2 MET H H 8.626 0.02 1 8 2 2 MET HA H 4.287 0.02 1 9 2 2 MET HB2 H 2.026 0.02 2 10 2 2 MET HG2 H 2.507 0.02 2 11 2 2 MET HG3 H 2.418 0.02 2 12 3 3 LEU H H 7.861 0.02 1 13 3 3 LEU HA H 4.203 0.02 1 14 3 3 LEU HB2 H 1.582 0.02 2 15 3 3 LEU HG H 1.461 0.02 1 16 3 3 LEU HD1 H 0.832 0.02 1 17 3 3 LEU HD2 H 0.755 0.02 1 18 4 4 LEU H H 7.706 0.02 1 19 4 4 LEU HA H 4.011 0.02 1 20 4 4 LEU HB2 H 1.728 0.02 2 21 4 4 LEU HG H 1.516 0.02 1 22 4 4 LEU HD1 H 0.846 0.02 1 23 4 4 LEU HD2 H 0.75 0.02 2 24 5 5 THR H H 8.072 0.02 1 25 5 5 THR HA H 4.301 0.02 1 26 5 5 THR HB H 4.106 0.02 1 27 5 5 THR HG2 H 1.167 0.02 1 28 6 6 PRO HB3 H 2.074 0.02 2 29 6 6 PRO HD2 H 3.701 0.02 2 30 7 7 LEU H H 7.482 0.02 1 31 7 7 LEU HA H 3.989 0.02 1 32 7 7 LEU HB2 H 1.683 0.02 2 33 7 7 LEU HD1 H 0.794 0.02 1 34 7 7 LEU HD2 H 0.753 0.02 1 35 8 8 ALA H H 8.24 0.02 1 36 8 8 ALA HA H 3.808 0.02 1 37 8 8 ALA HB H 1.464 0.02 1 38 9 9 LYS H H 7.809 0.02 1 39 9 9 LYS HA H 3.982 0.02 1 40 9 9 LYS HB2 H 1.889 0.02 2 41 9 9 LYS HG2 H 1.539 0.02 2 42 9 9 LYS HD2 H 1.784 0.02 2 43 10 10 ILE H H 7.854 0.02 1 44 10 10 ILE HA H 3.733 0.02 1 45 10 10 ILE HG13 H 1.016 0.02 2 46 10 10 ILE HG2 H 0.831 0.02 1 47 10 10 ILE HD1 H 0.755 0.02 1 48 11 11 ILE H H 8.206 0.02 1 49 11 11 ILE HA H 3.805 0.02 1 50 11 11 ILE HG13 H 1.012 0.02 2 51 11 11 ILE HG2 H 0.787 0.02 1 52 11 11 ILE HD1 H 0.711 0.02 1 53 12 12 ALA H H 8.016 0.02 1 54 12 12 ALA HA H 3.978 0.02 1 55 12 12 ALA HB H 1.4 0.02 1 56 13 13 HIS H H 7.85 0.02 1 57 13 13 HIS HA H 4.494 0.02 1 58 14 14 ILE H H 8.206 0.02 1 59 14 14 ILE HA H 3.804 0.02 1 60 14 14 ILE HG13 H 1.012 0.02 2 61 14 14 ILE HG2 H 0.787 0.02 1 62 14 14 ILE HD1 H 0.71 0.02 1 63 16 16 GLU H H 7.672 0.02 1 64 16 16 GLU HA H 3.965 0.02 1 65 16 16 GLU HB2 H 2.107 0.02 2 66 16 16 GLU HB3 H 2.051 0.02 2 67 16 16 GLU HG2 H 2.302 0.02 2 68 17 17 ILE H H 7.692 0.02 1 69 17 17 ILE HA H 3.838 0.02 1 70 17 17 ILE HB H 1.82 0.02 1 71 17 17 ILE HG12 H 1.414 0.02 2 72 17 17 ILE HG13 H 1.122 0.02 2 73 17 17 ILE HG2 H 0.751 0.02 1 74 17 17 ILE HD1 H 0.651 0.02 1 75 18 18 ALA H H 8.041 0.02 1 76 18 18 ALA HA H 4.098 0.02 1 77 18 18 ALA HB H 1.301 0.02 1 78 19 19 GLY H H 7.646 0.02 1 79 19 19 GLY HA2 H 3.803 0.02 2 80 19 19 GLY HA3 H 3.769 0.02 2 stop_ save_