data_6723 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of the heme chaperone CcmE reveals a novel functional motif ; _BMRB_accession_number 6723 _BMRB_flat_file_name bmr6723.str _Entry_type original _Submission_date 2005-07-01 _Accession_date 2005-07-01 _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 Enggist Elisabeth . . 2 Thony-Meyer Linda . . 3 Guntert Peter . . 4 Pervushin Konstantin . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 735 "13C chemical shifts" 369 "15N chemical shifts" 126 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-10-14 original author . stop_ _Original_release_date 2005-10-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR structure of the heme chaperone CcmE reveals a novel functional motif' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 12429096 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Enggist Elisabeth . . 2 Thony-Meyer Linda . . 3 Guntert Peter . . 4 Pervushin Konstantin . . stop_ _Journal_abbreviation 'Structure (Cambridge, MA, U. S.)' _Journal_volume 10 _Journal_issue 11 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1551 _Page_last 1557 _Year 2002 _Details . loop_ _Keyword CcmE 'heme chaperone' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref_1 _Saveframe_category citation _Citation_full ; THE PROGRAM XEASY FOR COMPUTER-SUPPORTED NMR SPECTRAL-ANALYSIS OF BIOLOGICAL MACROMOLECULES BARTELS C, XIA TH, BILLETER M, GUNTERT P, WUTHRICH K JOURNAL OF BIOMOLECULAR NMR, 6 (1): 1-10 JUL 1995. ; _Citation_title . _Citation_status . _Citation_type . _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? _Journal_abbreviation . _Journal_name_full . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first . _Page_last . _Year . _Details . save_ save_ref_2 _Saveframe_category citation _Citation_full ; PROCESSING OF MULTIDIMENSIONAL NMR DATA WITH THE NEW SOFTWARE PROSA GUNTERT P, DOTSCH V, WIDER G, WUTHRICH K JOURNAL OF BIOMOLECULAR NMR, 2 (6): 619-629 NOV 1992. ; _Citation_title . _Citation_status . _Citation_type . _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? _Journal_abbreviation . _Journal_name_full . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first . _Page_last . _Year . _Details . save_ save_ref_4 _Saveframe_category citation _Citation_full ; Torsion angle dynamics for NMR structure calculation with the new program DYANA Guntert P, Mumenthaler C, Wuthrich K JOURNAL OF MOLECULAR BIOLOGY, 273 (1): 283-298 OCT 17 1997. ; _Citation_title 'Torsion angle dynamics for NMR structure calculation with the new program DYANA.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 9367762 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Guntert P . . 2 Mumenthaler C . . 3 Wuthrich K . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 273 _Journal_issue 1 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 283 _Page_last 298 _Year 1997 _Details ; The new program DYANA (DYnamics Algorithm for Nmr Applications) for efficient calculation of three-dimensional protein and nucleic acid structures from distance constraints and torsion angle constraints collected by nuclear magnetic resonance (NMR) experiments performs simulated annealing by molecular dynamics in torsion angle space and uses a fast recursive algorithm to integrate the equations of motions. Torsion angle dynamics can be more efficient than molecular dynamics in Cartesian coordinate space because of the reduced number of degrees of freedom and the concomitant absence of high-frequency bond and angle vibrations, which allows for the use of longer time-steps and/or higher temperatures in the structure calculation. It also represents a significant advance over the variable target function method in torsion angle space with the REDAC strategy used by the predecessor program DIANA. DYANA computation times per accepted conformer in the "bundle" used to represent the NMR structure compare favorably with those of other presently available structure calculation algorithms, and are of the order of 160 seconds for a protein of 165 amino acid residues when using a DEC Alpha 8400 5/300 computer. Test calculations starting from conformers with random torsion angle values further showed that DYANA is capable of efficient calculation of high-quality protein structures with up to 400 amino acid residues, and of nucleic acid structures. ; save_ ################################## # Molecular system description # ################################## save_system_apo-CcmE _Saveframe_category molecular_system _Mol_system_name 'soluble apo-CcmE' _Abbreviation_common apo-CcmE _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label apo-CcmE $apo-CcmE stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic yes _System_thiol_state 'not present' loop_ _Biological_function 'heme chaperone' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_apo-CcmE _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Escherichia coli apo-CcmE' _Name_variant 'soluble apo-CcmE-H6' _Abbreviation_common apo-CcmE _Molecular_mass 15325 _Mol_thiol_state 'not present' _Details 'H130 is binding heme covalently.' ############################## # Polymer residue sequence # ############################## _Residue_count 136 _Mol_residue_sequence ; LRSNIDLFYTPGEILYGKRE TQQMPEVGQRLRVGGMVMPG SVQRDPNSLKVTFTIYDAEG SVDVSYEGILPDLFREGQGV VVQGELEKGNHILAKEVLAK HDENYTPPEVEKAMEANHRR PASVYKDPASHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 30 LEU 2 31 ARG 3 32 SER 4 33 ASN 5 34 ILE 6 35 ASP 7 36 LEU 8 37 PHE 9 38 TYR 10 39 THR 11 40 PRO 12 41 GLY 13 42 GLU 14 43 ILE 15 44 LEU 16 45 TYR 17 46 GLY 18 47 LYS 19 48 ARG 20 49 GLU 21 50 THR 22 51 GLN 23 52 GLN 24 53 MET 25 54 PRO 26 55 GLU 27 56 VAL 28 57 GLY 29 58 GLN 30 59 ARG 31 60 LEU 32 61 ARG 33 62 VAL 34 63 GLY 35 64 GLY 36 65 MET 37 66 VAL 38 67 MET 39 68 PRO 40 69 GLY 41 70 SER 42 71 VAL 43 72 GLN 44 73 ARG 45 74 ASP 46 75 PRO 47 76 ASN 48 77 SER 49 78 LEU 50 79 LYS 51 80 VAL 52 81 THR 53 82 PHE 54 83 THR 55 84 ILE 56 85 TYR 57 86 ASP 58 87 ALA 59 88 GLU 60 89 GLY 61 90 SER 62 91 VAL 63 92 ASP 64 93 VAL 65 94 SER 66 95 TYR 67 96 GLU 68 97 GLY 69 98 ILE 70 99 LEU 71 100 PRO 72 101 ASP 73 102 LEU 74 103 PHE 75 104 ARG 76 105 GLU 77 106 GLY 78 107 GLN 79 108 GLY 80 109 VAL 81 110 VAL 82 111 VAL 83 112 GLN 84 113 GLY 85 114 GLU 86 115 LEU 87 116 GLU 88 117 LYS 89 118 GLY 90 119 ASN 91 120 HIS 92 121 ILE 93 122 LEU 94 123 ALA 95 124 LYS 96 125 GLU 97 126 VAL 98 127 LEU 99 128 ALA 100 129 LYS 101 130 HIS 102 131 ASP 103 132 GLU 104 133 ASN 105 134 TYR 106 135 THR 107 136 PRO 108 137 PRO 109 138 GLU 110 139 VAL 111 140 GLU 112 141 LYS 113 142 ALA 114 143 MET 115 144 GLU 116 145 ALA 117 146 ASN 118 147 HIS 119 148 ARG 120 149 ARG 121 150 PRO 122 151 ALA 123 152 SER 124 153 VAL 125 154 TYR 126 155 LYS 127 156 ASP 128 157 PRO 129 158 ALA 130 159 SER 131 160 HIS 132 161 HIS 133 162 HIS 134 163 HIS 135 164 HIS 136 165 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-11-15 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 1SR3 "Solution Structure Of The Heme Chaperone Ccme Of Escherichia Coli" 100.00 136 100.00 100.00 3.33e-94 DBJ BAB36509 "cytochrome-c biosynthesis heme-carrier protein ccmE [Escherichia coli O157:H7 str. Sakai]" 95.59 159 100.00 100.00 2.16e-89 DBJ BAE76660 "periplasmic heme chaperone [Escherichia coli str. K-12 substr. W3110]" 95.59 159 100.00 100.00 2.16e-89 DBJ BAG77989 "cytochrome c-type biogenesis protein [Escherichia coli SE11]" 95.59 159 100.00 100.00 2.16e-89 DBJ BAI26335 "periplasmic heme chaperone CcmE [Escherichia coli O26:H11 str. 11368]" 95.59 159 100.00 100.00 2.16e-89 DBJ BAI31443 "periplasmic heme chaperone CcmE [Escherichia coli O103:H2 str. 12009]" 95.59 159 100.00 100.00 2.16e-89 EMBL CAP76699 "Cytochrome c-type biogenesis protein ccmE [Escherichia coli LF82]" 95.59 159 100.00 100.00 2.16e-89 EMBL CAQ32600 "ccmE, subunit of CcmCDE protoheme IX reservoir complex, CcmABCDE protoheme IX ABC transporter and CcmEFGH holocytochrome c