data_18659 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of peptide epsilon(103-120) from Mycobacterium tuberculosis F-ATPsynthase ; _BMRB_accession_number 18659 _BMRB_flat_file_name bmr18659.str _Entry_type original _Submission_date 2012-08-14 _Accession_date 2012-08-14 _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 Basak Sandip . . 2 Rishikesan Sankaranarayanan . . 3 Gruber Gerhard . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 90 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-08-12 original author . stop_ _Original_release_date 2013-08-12 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Variations of subunit {epsilon} of the Mycobacterium tuberculosis F1FO ATP synthase and a novel model for mechanism of action of the TB drug TMC207.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23089752 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Biukovic Goran . . 2 Basak Sandip . . 3 Manimekalai 'Malathy Sony Subramanian' . . 4 Rishikesan Sankaranarayanan . . 5 Roessle Manfred . . 6 Dick Thomas . . 7 Rao Srinivasa P.S. . 8 Hunke Cornelia . . 9 Gruber Gerhard . . stop_ _Journal_abbreviation 'Antimicrob. Agents Chemother.' _Journal_name_full 'Antimicrobial agents and chemotherapy' _Journal_volume . _Journal_issue 57 _Journal_ASTM 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 168 _Page_last 176 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'peptide epsilon(103-120)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'peptide epsilon(103-120)' $epsilon_103-120 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_epsilon_103-120 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common epsilon_103-120 _Molecular_mass 1924.300 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 18 _Mol_residue_sequence DPRIAARGRARLRAVGAI loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ASP 2 2 PRO 3 3 ARG 4 4 ILE 5 5 ALA 6 6 ALA 7 7 ARG 8 8 GLY 9 9 ARG 10 10 ALA 11 11 ARG 12 12 LEU 13 13 ARG 14 14 ALA 15 15 VAL 16 16 GLY 17 17 ALA 18 18 ILE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 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 2LX5 "Nmr Solution Structure Of Peptide Epsilon(103-120) From Mycobacterium Tuberculosis F-atpsynthase" 100.00 18 100.00 100.00 6.79e-01 DBJ BAH25634 "FOF1 ATP synthase subunit epsilon [Mycobacterium bovis BCG str. Tokyo 172]" 100.00 121 100.00 100.00 1.96e-01 DBJ BAL65266 "F0F1 ATP synthase subunit epsilon [Mycobacterium tuberculosis str. Erdman = ATCC 35801]" 100.00 121 100.00 100.00 1.96e-01 DBJ BAQ05285 "F0F1 ATP synthase subunit epsilon [Mycobacterium tuberculosis str. Kurono]" 100.00 121 100.00 100.00 1.96e-01 DBJ GAA45059 "F0F1 ATP synthase subunit epsilon [Mycobacterium tuberculosis NCGM2209]" 100.00 121 100.00 100.00 1.96e-01 EMBL CAC31527 "ATP synthase [epsilon] chain [Mycobacterium leprae]" 100.00 121 100.00 100.00 1.94e-01 EMBL CAL71358 "PRobable ATP synthase epsilon chain atpC [Mycobacterium bovis BCG str. Pasteur 1173P2]" 100.00 121 100.00 100.00 1.96e-01 EMBL CAR71241 "ATP synthase [epsilon] chain [Mycobacterium leprae Br4923]" 100.00 121 100.00 100.00 1.94e-01 EMBL CCC26405 "putative ATP synthase epsilon chain ATPC [Mycobacterium africanum GM041182]" 100.00 121 100.00 100.00 1.96e-01 EMBL CCC43660 "putative ATP synthase epsilon chain ATPC [Mycobacterium canettii CIPT 140010059]" 100.00 121 100.00 100.00 1.96e-01 GB AAA63105 "atpC [Mycobacterium leprae]" 100.00 124 100.00 100.00 2.13e-01 GB AAK45613 "ATP synthase F1, epsilon subunit [Mycobacterium tuberculosis CDC1551]" 100.00 121 100.00 100.00 1.96e-01 GB ABQ73060 "ATP synthase epsilon chain AtpC [Mycobacterium tuberculosis H37Ra]" 100.00 121 100.00 100.00 1.96e-01 GB ABR05681 "ATP synthase epsilon subunit atpC [Mycobacterium tuberculosis F11]" 100.00 121 100.00 100.00 1.96e-01 GB ACT25749 "ATP synthase subunit epsilon atpC [Mycobacterium tuberculosis KZN 1435]" 100.00 143 100.00 100.00 3.52e-01 PIR T09973 "H+-transporting two-sector ATPase (EC 3.6.3.14) epsilon chain - Mycobacterium leprae [Mycobacterium leprae]" 100.00 124 100.00 100.00 2.13e-01 REF NP_215827 "ATP synthase subunit epsilon [Mycobacterium tuberculosis H37Rv]" 100.00 121 100.00 100.00 1.96e-01 REF NP_301840 "ATP synthase F0F1 subunit epsilon [Mycobacterium leprae TN]" 100.00 121 100.00 100.00 1.94e-01 REF NP_854997 "ATP synthase F0F1 subunit epsilon [Mycobacterium bovis AF2122/97]" 100.00 121 100.00 100.00 1.96e-01 REF WP_003406708 "MULTISPECIES: ATP synthase epsilon chain [Mycobacterium]" 100.00 121 100.00 100.00 1.96e-01 REF WP_007773895 "MULTISPECIES: F0F1 ATP synthase subunit epsilon [Mycobacterium]" 100.00 121 100.00 100.00 1.90e-01 SP A1KI99 "RecName: Full=ATP synthase epsilon chain; AltName: Full=ATP synthase F1 sector epsilon subunit; AltName: Full=F-ATPase epsilon " 100.00 121 100.00 100.00 1.96e-01 SP A5U210 "RecName: Full=ATP synthase epsilon chain; AltName: Full=ATP synthase F1 sector epsilon subunit; AltName: Full=F-ATPase epsilon " 100.00 121 100.00 100.00 1.96e-01 SP B8ZR43 "RecName: Full=ATP synthase epsilon chain; AltName: Full=ATP synthase F1 sector epsilon subunit; AltName: Full=F-ATPase epsilon " 100.00 121 100.00 100.00 1.94e-01 SP C1AMV5 "RecName: Full=ATP synthase epsilon chain; AltName: Full=ATP synthase F1 sector epsilon subunit; AltName: Full=F-ATPase epsilon " 100.00 121 100.00 100.00 1.96e-01 SP P45822 "RecName: Full=ATP synthase epsilon chain; AltName: Full=ATP synthase F1 sector epsilon subunit; AltName: Full=F-ATPase epsilon " 100.00 121 100.00 100.00 1.94e-01 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $epsilon_103-120 'Mycobacterium tuberculosis' 1773 Bacteria . Mycobacterium tuberculosis 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 $epsilon_103-120 'chemical synthesis' . Mycobacterium tuberculosis . . 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 $epsilon_103-120 2 mM 'natural abundance' TFE 50 % '[U-99% 2H]' 'sodium phosphate' 25 mM 'natural abundance' 'sodium chloride' 300 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 processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'chemical shift calculation' 'data analysis' 'peak picking' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement '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 . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . 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 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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 TOCSY' '2D 1H-1H NOESY' 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 'peptide epsilon(103-120)' _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 ASP HB2 H 2.919 0.007 . 2 1 1 ASP HB3 H 2.866 0.002 . 3 1 1 ASP H H 8.654 0.001 1 4 2 2 PRO HA H 4.521 0.002 1 5 2 2 PRO HB3 H 2.447 0.000 . 6 2 2 PRO HG2 H 2.126 0.000 . 7 2 2 PRO HG3 H 2.071 0.000 . 8 2 2 PRO HD2 H 3.952 0.000 . 9 2 2 PRO HD3 H 3.873 0.000 . 10 3 3 ARG H H 8.652 0.005 1 11 3 3 ARG HA H 4.117 0.002 1 12 3 3 ARG HB2 H 1.980 0.004 . 13 3 3 ARG HB3 H 1.905 0.004 . 14 3 3 ARG HG2 H 1.786 0.005 . 15 3 3 ARG HD2 H 3.319 0.003 . 16 3 3 ARG HD3 H 3.165 0.000 . 17 3 3 ARG HE H 8.055 0.005 1 18 4 4 ILE H H 7.490 0.003 1 19 4 4 ILE HA H 3.932 0.002 1 20 4 4 ILE HB H 2.056 0.002 1 21 4 4 ILE HG12 H 1.622 0.003 . 22 4 4 ILE HG13 H 1.301 0.003 . 23 4 4 ILE HG2 H 0.992 0.015 1 24 4 4 ILE HD1 H 0.952 0.005 1 25 5 5 ALA H H 7.788 0.003 1 26 5 5 ALA HA H 4.224 0.003 1 27 5 5 ALA HB H 1.508 0.001 1 28 6 6 ALA H H 7.971 0.003 1 29 6 6 ALA HA H 4.168 0.002 1 30 6 6 ALA HB H 1.536 0.003 1 31 7 7 ARG H H 7.914 0.001 1 32 7 7 ARG HA H 4.181 0.005 1 33 7 7 ARG HB2 H 1.986 0.006 . 34 7 7 ARG HB3 H 1.885 0.005 . 35 7 7 ARG HG2 H 1.729 0.005 . 36 7 7 ARG HD2 H 3.231 0.003 . 37 7 7 ARG HE H 7.244 0.000 1 38 8 8 GLY H H 8.301 0.002 1 39 8 8 GLY HA2 H 3.934 0.003 . 40 9 9 ARG H H 8.108 0.002 1 41 9 9 ARG HA H 4.165 0.005 1 42 9 9 ARG HB2 H 1.963 0.000 . 43 9 9 ARG HB3 H 1.865 0.001 . 44 9 9 ARG HG2 H 1.687 0.000 . 45 9 9 ARG HD2 H 3.236 0.000 . 46 10 10 ALA H H 7.997 0.002 1 47 10 10 ALA HA H 4.175 0.003 1 48 10 10 ALA HB H 1.554 0.000 1 49 11 11 ARG H H 7.937 0.003 1 50 11 11 ARG HA H 4.186 0.004 1 51 11 11 ARG HB2 H 2.021 0.000 . 52 11 11 ARG HB3 H 1.970 0.014 . 53 11 11 ARG HG2 H 1.806 0.001 . 54 11 11 ARG HG3 H 1.727 0.000 . 55 11 11 ARG HD2 H 3.240 0.002 . 56 11 11 ARG HE H 7.187 0.001 1 57 12 12 LEU H H 7.872 0.004 1 58 12 12 LEU HA H 4.234 0.004 1 59 12 12 LEU HB2 H 1.873 0.000 . 60 12 12 LEU HG H 1.630 0.003 1 61 12 12 LEU HD1 H 0.953 0.004 . 62 12 12 LEU HD2 H 0.902 0.003 . 63 13 13 ARG H H 7.998 0.002 1 64 13 13 ARG HA H 4.233 0.002 1 65 13 13 ARG HB2 H 1.993 0.000 . 66 13 13 ARG HB3 H 1.935 0.000 . 67 13 13 ARG HG2 H 1.802 0.000 . 68 13 13 ARG HG3 H 1.715 0.002 . 69 13 13 ARG HD2 H 3.236 0.000 . 70 13 13 ARG HE H 7.246 0.002 1 71 14 14 ALA H H 7.940 0.002 1 72 14 14 ALA HA H 4.293 0.003 1 73 14 14 ALA HB H 1.542 0.003 1 74 15 15 VAL H H 7.863 0.003 1 75 15 15 VAL HA H 4.104 0.002 1 76 15 15 VAL HB H 2.280 0.002 1 77 15 15 VAL HG1 H 1.081 0.004 . 78 15 15 VAL HG2 H 1.014 0.003 . 79 16 16 GLY H H 8.074 0.002 1 80 16 16 GLY HA2 H 3.995 0.004 . 81 16 16 GLY HA3 H 3.940 0.003 . 82 17 17 ALA H H 7.871 0.003 1 83 17 17 ALA HA H 4.369 0.003 1 84 17 17 ALA HB H 1.471 0.003 1 85 18 18 ILE H H 7.640 0.002 1 86 18 18 ILE HA H 4.180 0.002 1 87 18 18 ILE HB H 1.915 0.000 1 88 18 18 ILE HG12 H 1.574 0.000 . 89 18 18 ILE HG13 H 1.203 0.000 . 90 18 18 ILE HG2 H 0.984 0.000 1 stop_ save_