data_5708 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the N-terminal membrane anchor of E. coli enzyme IIA(Glucose) ; _BMRB_accession_number 5708 _BMRB_flat_file_name bmr5708.str _Entry_type original _Submission_date 2003-02-25 _Accession_date 2003-02-25 _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 Wang G. . . 2 Keifer P. A. . 3 Peterkofsky A. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 161 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-05-22 original author . stop_ _Original_release_date 2003-05-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution Structure of the N-terminal Amphitropic Domain of Escherichia coli Glucose-specific Enzyme IIA in Membrane-mimetic Micelles ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 22603289 _PubMed_ID 12717030 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wang G. . . 2 Keifer P. A. . 3 Peterkofsky A. . . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_volume 12 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1087 _Page_last 1096 _Year 2003 _Details . loop_ _Keyword 'amphipathic helix' stop_ save_ ################################## # Molecular system description # ################################## save_System_PTS _Saveframe_category molecular_system _Mol_system_name 'PTS system, glucose-specific IIA component (E.C.2.7.1.69)' _Abbreviation_common PTS _Enzyme_commission_number 2.7.1.69 loop_ _Mol_system_component_name _Mol_label 'PTS system, glucose-specific IIA component' $PTS 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_PTS _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PTS _Abbreviation_common PTS _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 15 _Mol_residue_sequence GLFDKLKSLVSDDKK loop_ _Residue_seq_code _Residue_label 1 GLY 2 LEU 3 PHE 4 ASP 5 LYS 6 LEU 7 LYS 8 SER 9 LEU 10 VAL 11 SER 12 ASP 13 ASP 14 LYS 15 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 EMBL CDL35253 "PTS system, glucose-specific IIA component [Enterobacter cloacae ISC8]" 100.00 72 100.00 100.00 7.93e+00 GB EHV05336 "glucose-specific phosphotransferase enzyme IIA component [Escherichia coli DEC4D]" 100.00 63 100.00 100.00 7.11e+00 GB EKP27219 "PTS system glucose-specific transporter subunit IIA [Klebsiella oxytoca M5al]" 100.00 48 100.00 100.00 9.51e+00 REF WP_004870785 "PTS system glucose-specific transporter subunit IIA [Klebsiella oxytoca]" 100.00 48 100.00 100.00 9.51e+00 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $PTS 'E. coli' 562 Eukaryota . 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 $PTS 'recombinant technology' . . . . . 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 $PTS 5 mM . H2O 90 % . D2O 10 % . SDS 100 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type micelles _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PTS 5 mM . DHPG 50 mM . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.1 loop_ _Task 'data processing' stop_ _Details 'Delaglio, F.' save_ save_nmrDraw _Saveframe_category software _Name nmrDraw _Version 2.1 loop_ _Task 'data processing' stop_ _Details 'Delaglio, F.' save_ save_PIPP _Saveframe_category software _Name PIPP _Version 1.0 loop_ _Task 'NOE picking' stop_ _Details 'Garrett, D.' save_ save_XPLOR-NIH _Saveframe_category software _Name XPLOR-NIH _Version 1.06 loop_ _Task 'structural calculations' stop_ _Details 'Schwieters, C.D., Kuszewski, J., Tjandra, N, Clore, G.M.' save_ save_MOLMOL _Saveframe_category software _Name MOLMOL _Version 2K.1 loop_ _Task 'structural analysis' 'structural viewing' stop_ _Details 'Koradi, R.' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _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_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label . save_ save_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.4 . n/a temperature 298 . K 'ionic strength' 0 . M pressure 1 . atm 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 _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.0 internal 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'PTS system, glucose-specific IIA component' _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 GLY HA2 H 4.02 0.01 1 2 . 1 GLY HA3 H 4.16 0.01 1 3 . 2 LEU H H 8.71 0.01 1 4 . 2 LEU HD1 H 0.96 0.01 1 5 . 2 LEU HD2 H 0.88 0.01 1 6 . 2 LEU HB2 H 1.69 0.01 1 7 . 2 LEU HB3 H 1.56 0.01 1 8 . 2 LEU HA H 4.03 0.01 1 9 . 2 LEU HG H 1.58 0.01 1 10 . 3 PHE H H 8.47 0.01 1 11 . 3 PHE HE1 H 7.21 0.01 1 12 . 3 PHE HE2 H 7.21 0.01 1 13 . 3 PHE HZ H 7.21 0.01 1 14 . 3 PHE HD1 H 7.26 0.01 1 15 . 3 PHE HD2 H 7.26 0.01 1 16 . 3 PHE HA H 4.41 0.01 1 17 . 3 PHE HB2 H 3.24 0.01 1 18 . 4 ASP H H 7.86 0.01 1 19 . 4 ASP HA H 4.27 0.01 1 20 . 4 ASP HB2 H 2.73 0.01 1 21 . 4 ASP HB3 H 2.81 0.01 1 22 . 5 LYS H H 7.90 0.01 1 23 . 5 LYS HB2 H 1.94 0.01 1 24 . 5 LYS HB3 H 2.07 0.01 1 25 . 5 LYS HG2 H 1.55 0.01 1 26 . 5 LYS HG3 H 1.49 0.01 1 27 . 5 LYS HD2 H 1.71 0.01 1 28 . 5 LYS HE2 H 3.02 0.01 1 29 . 5 LYS HA H 4.14 0.01 1 30 . 6 LEU H H 8.18 0.01 1 31 . 6 LEU HB2 H 1.64 0.01 1 32 . 6 LEU HB3 H 1.86 0.01 1 33 . 6 LEU HD1 H 0.94 0.01 1 34 . 6 LEU HD2 H 0.90 0.01 1 35 . 6 LEU HG H 1.57 0.01 1 36 . 6 LEU HA H 4.08 0.01 1 37 . 7 LYS H H 8.27 0.01 1 38 . 7 LYS HB2 H 1.73 0.01 1 39 . 7 LYS HB3 H 1.81 0.01 1 40 . 7 LYS HG2 H 1.41 0.01 1 41 . 7 LYS HG3 H 1.29 0.01 1 42 . 7 LYS HD2 H 1.62 0.01 1 43 . 7 LYS HE2 H 2.78 0.01 1 44 . 7 LYS HA H 3.81 0.01 1 45 . 8 SER H H 7.79 0.01 1 46 . 8 SER HA H 4.27 0.01 1 47 . 8 SER HB2 H 4.04 0.01 1 48 . 9 LEU H H 7.77 0.01 1 49 . 9 LEU HB2 H 1.69 0.01 1 50 . 9 LEU HB3 H 1.96 0.01 1 51 . 9 LEU HG H 1.86 0.01 1 52 . 9 LEU HD1 H 0.95 0.01 1 53 . 9 LEU HD2 H 0.92 0.01 1 54 . 9 LEU HA H 4.22 0.01 1 55 . 10 VAL H H 7.68 0.01 1 56 . 10 VAL HG1 H 1.03 0.01 1 57 . 10 VAL HG2 H 0.97 0.01 1 58 . 10 VAL HA H 3.97 0.01 1 59 . 10 VAL HB H 2.24 0.01 1 60 . 11 SER H H 7.93 0.01 1 61 . 11 SER HB2 H 3.94 0.01 1 62 . 11 SER HB3 H 4.02 0.01 1 63 . 11 SER HA H 4.37 0.01 1 64 . 12 ASP H H 8.22 0.01 1 65 . 12 ASP HA H 4.68 0.01 1 66 . 12 ASP HB2 H 2.87 0.01 1 67 . 13 ASP H H 8.16 0.01 1 68 . 13 ASP HB2 H 2.82 0.01 1 69 . 13 ASP HB3 H 2.89 0.01 1 70 . 13 ASP HA H 4.71 0.01 1 71 . 14 LYS H H 7.93 0.01 1 72 . 14 LYS HB2 H 1.83 0.01 1 73 . 14 LYS HB3 H 1.96 0.01 1 74 . 14 LYS HG2 H 1.50 0.01 1 75 . 14 LYS HD2 H 1.73 0.01 1 76 . 14 LYS HE2 H 3.05 0.01 1 77 . 14 LYS HA H 4.37 0.01 1 78 . 15 LYS H H 7.83 0.01 1 79 . 15 LYS HB2 H 1.88 0.01 1 80 . 15 LYS HB3 H 1.94 0.01 1 81 . 15 LYS HG2 H 1.44 0.01 1 82 . 15 LYS HD2 H 1.78 0.01 1 83 . 15 LYS HE2 H 3.00 0.01 1 84 . 15 LYS HA H 4.19 0.01 1 stop_ save_ save_chemical_shift_set_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'PTS system, glucose-specific IIA component' _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 GLY HA2 H 3.94 0.01 1 2 . 2 LEU H H 9.17 0.01 1 3 . 2 LEU HB2 H 1.42 0.01 1 4 . 2 LEU HB3 H 1.63 0.01 1 5 . 2 LEU HD1 H 0.88 0.01 1 6 . 2 LEU HD2 H 0.82 0.01 1 7 . 2 LEU HG H 1.47 0.01 1 8 . 2 LEU HA H 4.06 0.01 1 9 . 3 PHE H H 8.95 0.01 1 10 . 3 PHE HA H 4.35 0.01 1 11 . 3 PHE HB2 H 3.19 0.01 1 12 . 3 PHE HD1 H 7.25 0.01 1 13 . 3 PHE HD2 H 7.25 0.01 1 14 . 3 PHE HE1 H 7.19 0.01 1 15 . 3 PHE HE2 H 7.19 0.01 1 16 . 3 PHE HZ H 7.19 0.01 1 17 . 4 ASP H H 7.90 0.01 1 18 . 4 ASP HA H 4.27 0.01 1 19 . 4 ASP HB2 H 2.75 0.01 1 20 . 5 LYS H H 7.99 0.01 1 21 . 5 LYS HA H 4.15 0.01 1 22 . 5 LYS HB2 H 1.89 0.01 1 23 . 5 LYS HB3 H 1.99 0.01 1 24 . 5 LYS HG2 H 1.53 0.01 1 25 . 5 LYS HG3 H 1.49 0.01 1 26 . 5 LYS HD2 H 1.68 0.01 1 27 . 5 LYS HE2 H 2.98 0.01 1 28 . 6 LEU H H 8.18 0.01 1 29 . 6 LEU HB2 H 1.81 0.01 1 30 . 6 LEU HB3 H 1.58 0.01 1 31 . 6 LEU HD1 H 0.92 0.01 1 32 . 6 LEU HD2 H 0.84 0.01 1 33 . 7 LYS H H 8.14 0.01 1 34 . 7 LYS HA H 3.84 0.01 1 35 . 7 LYS HB2 H 1.83 0.01 1 36 . 7 LYS HB3 H 1.74 0.01 1 37 . 7 LYS HG2 H 1.42 0.01 1 38 . 7 LYS HG3 H 1.34 0.01 1 39 . 7 LYS HD2 H 1.63 0.01 1 40 . 7 LYS HE2 H 2.90 0.01 1 41 . 8 SER H H 7.79 0.01 1 42 . 8 SER HA H 4.30 0.01 1 43 . 8 SER HB2 H 4.01 0.01 1 44 . 9 LEU H H 7.72 0.01 1 45 . 9 LEU HA H 4.25 0.01 1 46 . 9 LEU HB2 H 1.92 0.01 1 47 . 9 LEU HB3 H 1.63 0.01 1 48 . 9 LEU HD1 H 0.88 0.01 1 49 . 9 LEU HG H 1.84 0.01 1 50 . 10 VAL H H 7.59 0.01 1 51 . 10 VAL HA H 4.14 0.01 1 52 . 10 VAL HB H 2.25 0.01 1 53 . 10 VAL HG1 H 0.97 0.01 1 54 . 10 VAL HG2 H 0.94 0.01 1 55 . 11 SER H H 7.93 0.01 1 56 . 11 SER HA H 4.45 0.01 1 57 . 11 SER HB2 H 3.94 0.01 1 58 . 11 SER HB3 H 3.89 0.01 1 59 . 12 ASP H H 8.33 0.01 1 60 . 12 ASP HA H 4.66 0.01 1 61 . 12 ASP HB2 H 2.77 0.01 1 62 . 13 ASP H H 8.24 0.01 1 63 . 13 ASP HA H 4.63 0.01 1 64 . 13 ASP HB2 H 2.74 0.01 1 65 . 14 LYS H H 8.08 0.01 1 66 . 14 LYS HB2 H 1.89 0.01 1 67 . 14 LYS HB3 H 1.79 0.01 1 68 . 14 LYS HG2 H 1.45 0.01 1 69 . 14 LYS HD2 H 1.68 0.01 1 70 . 14 LYS HE2 H 3.00 0.01 1 71 . 15 LYS H H 7.87 0.01 1 72 . 15 LYS HA H 4.15 0.01 1 73 . 15 LYS HB2 H 1.83 0.01 1 74 . 15 LYS HB3 H 1.72 0.01 1 75 . 15 LYS HG2 H 1.39 0.01 1 76 . 15 LYS HD2 H 1.67 0.01 1 77 . 15 LYS HE2 H 3.01 0.01 1 stop_ save_