data_17093 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure and dynamics of a molten globular enzyme ; _BMRB_accession_number 17093 _BMRB_flat_file_name bmr17093.str _Entry_type original _Submission_date 2010-08-02 _Accession_date 2010-08-02 _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 Pervushin Konstantin . . 2 Vamvaca Katherina . . 3 Vogeli Beat . . 4 Hilvert Donald . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count chemical_rates 1 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-11-10 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 7093 'mMjCM in complex with a TSA' stop_ _Original_release_date 2010-11-10 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure and dynamics of a molten globular enzyme' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17994104 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pervushin Konstantin . . 2 Vamvaca Katherina . . 3 Vogeli Beat . . 4 Hilvert Donald . . stop_ _Journal_abbreviation 'Nat. Struct. Biol.' _Journal_volume 14 _Journal_issue 12 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1202 _Page_last 1206 _Year 2007 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'mMjCM-TSA complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label mMjCM $mMjCM TSA $entity_TSA 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_mMjCM _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common mMjCM _Molecular_mass . _Mol_thiol_state 'all free' _Details 'monomeric chorismate mutase from Methanococcus jannaschii' ############################## # Polymer residue sequence # ############################## _Residue_count 104 _Mol_residue_sequence ; MIEKLAEIRKKIDEIDNKIL KARWPWAEKLIAERNSLAKD VAEIKNQLGIPINDPEREKY IYDRIRKLCKEHNVDENIGI KIFQRLIEHNKALQKQYLEE TLEH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ILE 3 GLU 4 LYS 5 LEU 6 ALA 7 GLU 8 ILE 9 ARG 10 LYS 11 LYS 12 ILE 13 ASP 14 GLU 15 ILE 16 ASP 17 ASN 18 LYS 19 ILE 20 LEU 21 LYS 22 ALA 23 ARG 24 TRP 25 PRO 26 TRP 27 ALA 28 GLU 29 LYS 30 LEU 31 ILE 32 ALA 33 GLU 34 ARG 35 ASN 36 SER 37 LEU 38 ALA 39 LYS 40 ASP 41 VAL 42 ALA 43 GLU 44 ILE 45 LYS 46 ASN 47 GLN 48 LEU 49 GLY 50 ILE 51 PRO 52 ILE 53 ASN 54 ASP 55 PRO 56 GLU 57 ARG 58 GLU 59 LYS 60 TYR 61 ILE 62 TYR 63 ASP 64 ARG 65 ILE 66 ARG 67 LYS 68 LEU 69 CYS 70 LYS 71 GLU 72 HIS 73 ASN 74 VAL 75 ASP 76 GLU 77 ASN 78 ILE 79 GLY 80 ILE 81 LYS 82 ILE 83 PHE 84 GLN 85 ARG 86 LEU 87 ILE 88 GLU 89 HIS 90 ASN 91 LYS 92 ALA 93 LEU 94 GLN 95 LYS 96 GLN 97 TYR 98 LEU 99 GLU 100 GLU 101 THR 102 LEU 103 GLU 104 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-05 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 2GTV "Nmr Structure Of Monomeric Chorismate Mutase From Methanococcus Jannaschii" 100.00 104 100.00 100.00 1.34e-65 stop_ save_ ############# # Ligands # ############# save_TSA _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common '8-HYDROXY-2-OXA-BICYCLO[3.3.1]NON-6-ENE-3,5-DICARBOXYLIC ACID' _BMRB_code TSA _PDB_code TSA _Molecular_mass 228.199 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? O5 O5 O . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? O7 O7 O . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? C10 C10 C . 0 . ? O1 O1 O . 0 . ? O2 O2 O . 0 . ? C11 C11 C . 0 . ? O3 O3 O . 0 . ? O4 O4 O . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H4 H4 H . 0 . ? HO5 HO5 H . 0 . ? H5 H5 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? H8 H8 H . 0 . ? H91 H91 H . 0 . ? H92 H92 H . 0 . ? HO2 HO2 H . 0 . ? HO4 HO4 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING C1 C2 ? ? SING C1 C6 ? ? SING C1 C9 ? ? SING C1 C10 ? ? DOUB C2 C3 ? ? SING C2 H2 ? ? SING C3 C4 ? ? SING C3 H3 ? ? SING C4 O5 ? ? SING C4 C5 ? ? SING C4 H4 ? ? SING O5 HO5 ? ? SING C5 C6 ? ? SING C5 O7 ? ? SING C5 H5 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING O7 C8 ? ? SING C8 C9 ? ? SING C8 C11 ? ? SING C8 H8 ? ? SING C9 H91 ? ? SING C9 H92 ? ? DOUB C10 O1 ? ? SING C10 O2 ? ? SING O2 HO2 ? ? DOUB C11 O3 ? ? SING C11 O4 ? ? SING O4 HO4 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $mMjCM 'Methanococcus jannaschii' 2190 Archaea . Methanococcus jannaschii 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 $mMjCM 'purified from the natural source' . Escherichia coli . na 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 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' $mMjCM 0.6 mM '[U-13C; U-15N]' D2O 5 % 'natural abundance' H2O 95 % 'natural abundance' $entity_TSA 2.5 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' $mMjCM 0.1 uM '[U-13C; U-15N]' D2O 5 % 'natural abundance' H2O 95 % 'natural abundance' $entity_TSA 64 uM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' $mMjCM 0.1 uM '[U-13C; U-15N]' D2O 5 % 'natural abundance' H2O 95 % 'natural abundance' $entity_TSA 90 uM 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' $mMjCM 0.1 uM '[U-13C; U-15N]' D2O 5 % 'natural abundance' H2O 95 % 'natural abundance' $entity_TSA 300 uM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_4 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . pH pressure 1 . atm temperature 293 . K stop_ save_