data_5790 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the Hypothetical protein AQ_1857 from Aquifex aeolicus: Northeast Structural Genomics Consortium Target QR6 ; _BMRB_accession_number 5790 _BMRB_flat_file_name bmr5790.str _Entry_type original _Submission_date 2003-05-01 _Accession_date 2003-05-01 _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 Xu D. . . 2 Liu G. . . 3 Xiao R. . . 4 Acton T. . . 5 Montelione G. T. . 6 Szyperski T. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "coupling constants" 50 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-03-15 original author . stop_ _Original_release_date 2004-03-15 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR structure of the hypothetical protein AQ-1857 encoded by the Y157 gene from Aquifex aeolicus reveals a novel protein fold. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 14997575 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Xu D. . . 2 Liu G. . . 3 Xiao R. . . 4 Acton T. . . 5 Goldsmith-Fischman S. . . 6 Honig B. . . 7 Montelione G. T. . 8 Szyperski T. . . stop_ _Journal_abbreviation Proteins _Journal_volume 54 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 794 _Page_last 796 _Year 2004 _Details . loop_ _Keyword QR6 'structural genomics' 'Reduced Dimensionality NMR' stop_ save_ ################################## # Molecular system description # ################################## save_system_AQ _Saveframe_category molecular_system _Mol_system_name 'Hypothetical protein AQ_1857' _Abbreviation_common 'Hypothetical protein AQ_1857' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Glutamate receptor interacting protein' $AQ stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_AQ _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Hypothetical protein AQ_1857' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 124 _Mol_residue_sequence ; MQEQAQQFIFKVTDKAVEEI KKVAQENNIENPILRIRVVP GGCSGFQYAMGFDDTVEEGD HVFEYDGVKVVIDPFSMPYV NGAELDYVVDFMGGGFTIRN PNATGSCGCGSSFSCGLEHH HHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLN 3 GLU 4 GLN 5 ALA 6 GLN 7 GLN 8 PHE 9 ILE 10 PHE 11 LYS 12 VAL 13 THR 14 ASP 15 LYS 16 ALA 17 VAL 18 GLU 19 GLU 20 ILE 21 LYS 22 LYS 23 VAL 24 ALA 25 GLN 26 GLU 27 ASN 28 ASN 29 ILE 30 GLU 31 ASN 32 PRO 33 ILE 34 LEU 35 ARG 36 ILE 37 ARG 38 VAL 39 VAL 40 PRO 41 GLY 42 GLY 43 CYS 44 SER 45 GLY 46 PHE 47 GLN 48 TYR 49 ALA 50 MET 51 GLY 52 PHE 53 ASP 54 ASP 55 THR 56 VAL 57 GLU 58 GLU 59 GLY 60 ASP 61 HIS 62 VAL 63 PHE 64 GLU 65 TYR 66 ASP 67 GLY 68 VAL 69 LYS 70 VAL 71 VAL 72 ILE 73 ASP 74 PRO 75 PHE 76 SER 77 MET 78 PRO 79 TYR 80 VAL 81 ASN 82 GLY 83 ALA 84 GLU 85 LEU 86 ASP 87 TYR 88 VAL 89 VAL 90 ASP 91 PHE 92 MET 93 GLY 94 GLY 95 GLY 96 PHE 97 THR 98 ILE 99 ARG 100 ASN 101 PRO 102 ASN 103 ALA 104 THR 105 GLY 106 SER 107 CYS 108 GLY 109 CYS 110 GLY 111 SER 112 SER 113 PHE 114 SER 115 CYS 116 GLY 117 LEU 118 GLU 119 HIS 120 HIS 121 HIS 122 HIS 123 HIS 124 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-25 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 5683 QR6_monomer 93.55 116 100.00 100.00 1.27e-78 PDB 1NWB "Solution Nmr Structure Of Protein Aq_1857 From Aquifex Aeolicus: Northeast Structural Genomics Consortium Target Qr6" 99.19 124 100.00 100.00 8.01e-85 GB AAC07682 "hypothetical protein aq_1857 [Aquifex aeolicus VF5]" 93.55 116 100.00 100.00 1.27e-78 REF NP_214277 "hypothetical protein aq_1857 [Aquifex aeolicus VF5]" 93.55 116 100.00 100.00 1.27e-78 REF WP_010881213 "hypothetical protein [Aquifex aeolicus]" 93.55 116 100.00 100.00 1.27e-78 SP O67709 "RecName: Full=Protein aq_1857 [Aquifex aeolicus VF5]" 93.55 116 100.00 100.00 1.27e-78 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $AQ 'Aquifex aeolicus' 63363 Eubacteria . Aquifex aeolicus 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 $AQ 'recombinant technology' 'E. coli' Escherichia coli BL21(DE3) PET21 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 $AQ 1.08 mM '[U-15N; U-13C]' MES 20 mM . NaCl 50 mM . DTT 5 mM . D2O 5 % . NaN3 0.02 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $AQ 1.01 mM '[U-15N; U-5% 13C]' MES 20 mM . NaCl 100 mM . DTT 10 mM . D2O 5 % . NaN3 0.02 % . stop_ save_ ############################ # Computer software used # ############################ save_DYANA _Saveframe_category software _Name DYANA _Version 1.5 loop_ _Task 'structure solution' stop_ _Details Guentert save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 1.0 loop_ _Task processing stop_ _Details Bax save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.3.1 loop_ _Task 'data analysis' stop_ _Details 'Tai-he Xia' save_ save_PROSA _Saveframe_category software _Name PROSA _Version 5.0 loop_ _Task processing stop_ _Details Guentert save_ save_CYANA _Saveframe_category software _Name CYANA _Version 1.0.3 loop_ _Task 'structure solution' refinement stop_ _Details Guentert save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_13C-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label . save_ save_3D_15N-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label . save_ save_HNHA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_ct-13C-HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name ct-13C-HSQC _Sample_label . save_ save_3D-HNNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-HNNCACB _Sample_label . save_ save_3D-RD-HABCABcoNHN_6 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-RD-HABCABcoNHN _Sample_label . save_ save_3D-RD-HCCH-COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-RD-HCCH-COSY _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name ct-13C-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-HNNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-RD-HABCABcoNHN _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-RD-HCCH-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 6.5 . n/a temperature 293 . K 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 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants_1 _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Spectrometer_frequency_1H 750 _Mol_system_component_name 'Glutamate receptor interacting protein' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 4 GLN H 4 GLN HA 6.7 . . 1.5 2 3JHNHA 5 ALA H 5 ALA HA 5.2 . . 1.5 3 3JHNHA 6 GLN H 6 GLN HA 6.5 . . 3.0 4 3JHNHA 7 GLN H 7 GLN HA 9.6 . . 3.0 5 3JHNHA 8 PHE H 8 PHE HA 8.9 . . 3.0 6 3JHNHA 9 ILE H 9 ILE HA 4.2 . . 3.0 7 3JHNHA 10 PHE H 10 PHE HA 5.2 . . 2.0 8 3JHNHA 11 LYS H 11 LYS HA 7.0 . . 2.5 9 3JHNHA 12 VAL H 12 VAL HA 6.8 . . 3.0 10 3JHNHA 13 THR H 13 THR HA 2.5 . . 3.0 11 3JHNHA 15 LYS H 15 LYS HA 2.4 . . 3.0 12 3JHNHA 16 ALA H 16 ALA HA 3.8 . . 3.0 13 3JHNHA 22 LYS H 22 LYS HA 3.5 . . 3.0 14 3JHNHA 24 ALA H 24 ALA HA 1.9 . . 4.0 15 3JHNHA 25 GLN H 25 GLN HA 3.0 . . 2.5 16 3JHNHA 27 ASN H 27 ASN HA 10.9 . . 3.0 17 3JHNHA 28 ASN H 28 ASN HA 6.7 . . 3.0 18 3JHNHA 29 ILE H 29 ILE HA 11.0 . . 3.0 19 3JHNHA 33 ILE H 33 ILE HA 7.0 . . 2.5 20 3JHNHA 34 LEU H 34 LEU HA 7.7 . . 3.0 21 3JHNHA 35 ARG H 35 ARG HA 7.7 . . 3.0 22 3JHNHA 36 ILE H 36 ILE HA 8.5 . . 2.5 23 3JHNHA 46 PHE H 46 PHE HA 4.7 . . 3.0 24 3JHNHA 47 GLN H 47 GLN HA 6.3 . . 3.0 25 3JHNHA 49 ALA H 49 ALA HA 7.0 . . 2.5 26 3JHNHA 50 MET H 50 MET HA 10.1 . . 3.0 27 3JHNHA 53 ASP H 53 ASP HA 7.8 . . 3.0 28 3JHNHA 55 THR H 55 THR HA 3.8 . . 2.0 29 3JHNHA 56 VAL H 56 VAL HA 7.3 . . 1.5 30 3JHNHA 57 GLU H 57 GLU HA 6.7 . . 3.0 31 3JHNHA 61 HIS H 61 HIS HA 8.5 . . 3.0 32 3JHNHA 62 VAL H 62 VAL HA 6.7 . . 1.5 33 3JHNHA 63 PHE H 63 PHE HA 6.6 . . 3.0 34 3JHNHA 64 GLU H 64 GLU HA 8.0 . . 3.0 35 3JHNHA 68 VAL H 68 VAL HA 8.6 . . 3.0 36 3JHNHA 69 LYS H 69 LYS HA 8.0 . . 2.5 37 3JHNHA 70 VAL H 70 VAL HA 7.1 . . 2.5 38 3JHNHA 71 VAL H 71 VAL HA 6.1 . . 2.5 39 3JHNHA 72 ILE H 72 ILE HA 5.6 . . 3.0 40 3JHNHA 75 PHE H 75 PHE HA 10.2 . . 3.0 41 3JHNHA 80 VAL H 80 VAL HA 8.2 . . 3.0 42 3JHNHA 83 ALA H 83 ALA HA 3.7 . . 3.0 43 3JHNHA 84 GLU H 84 GLU HA 6.6 . . 3.0 44 3JHNHA 86 ASP H 86 ASP HA 5.1 . . 3.0 45 3JHNHA 87 TYR H 87 TYR HA 4.3 . . 3.0 46 3JHNHA 88 VAL H 88 VAL HA 9.0 . . 3.0 47 3JHNHA 89 VAL H 89 VAL HA 8.0 . . 3.0 48 3JHNHA 90 ASP H 90 ASP HA 7.8 . . 3.0 49 3JHNHA 91 PHE H 91 PHE HA 1.7 . . 4.0 50 3JHNHA 92 MET H 92 MET HA 7.3 . . 3.0 stop_ save_