data_19174 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of the Regulatory Domain of Human Brain Carnitine Palmitoyltransferase 1 ; _BMRB_accession_number 19174 _BMRB_flat_file_name bmr19174.str _Entry_type original _Submission_date 2013-04-18 _Accession_date 2013-04-18 _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 Samanta Soma . . 2 Situ Alan J. . 3 Ulmer Tobias S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 47 "13C chemical shifts" 91 "15N chemical shifts" 47 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-05 update BMRB 'update entry citation' 2013-09-10 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural characterization of the regulatory domain of brain carnitine palmitoyltransferase 1.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24037959 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Samanta Soma . . 2 Situ Alan J. . 3 Ulmer Tobias S. . stop_ _Journal_abbreviation Biopolymers _Journal_name_full Biopolymers _Journal_volume 101 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 398 _Page_last 405 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Regulatory Domain of Human Brain Carnitine Palmitoyltransferase 1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Palmitoyltransferase_1 $Palmitoyltransferase_1 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_Palmitoyltransferase_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Palmitoyltransferase_1 _Molecular_mass 5711.461 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 50 _Mol_residue_sequence ; MAEAHQAVGFRPSLTSDGAE VELSAPVLQEIYLSGLRSWK RHLSRFWNDF ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 ALA 3 3 GLU 4 4 ALA 5 5 HIS 6 6 GLN 7 7 ALA 8 8 VAL 9 9 GLY 10 10 PHE 11 11 ARG 12 12 PRO 13 13 SER 14 14 LEU 15 15 THR 16 16 SER 17 17 ASP 18 18 GLY 19 19 ALA 20 20 GLU 21 21 VAL 22 22 GLU 23 23 LEU 24 24 SER 25 25 ALA 26 26 PRO 27 27 VAL 28 28 LEU 29 29 GLN 30 30 GLU 31 31 ILE 32 32 TYR 33 33 LEU 34 34 SER 35 35 GLY 36 36 LEU 37 37 ARG 38 38 SER 39 39 TRP 40 40 LYS 41 41 ARG 42 42 HIS 43 43 LEU 44 44 SER 45 45 ARG 46 46 PHE 47 47 TRP 48 48 ASN 49 49 ASP 50 50 PHE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 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 2M76 "Structure Of The Regulatory Domain Of Human Brain Carnitine Palmitoyltransferase 1" 100.00 50 100.00 100.00 9.30e-28 DBJ BAF82402 "unnamed protein product [Homo sapiens]" 100.00 803 100.00 100.00 2.15e-24 DBJ BAF82781 "unnamed protein product [Homo sapiens]" 100.00 803 100.00 100.00 1.95e-24 EMBL CAH90871 "hypothetical protein [Pongo abelii]" 100.00 803 98.00 98.00 2.07e-23 GB AAH29104 "CPT1C protein [Homo sapiens]" 100.00 792 100.00 100.00 2.15e-24 GB AAL99615 "carnitine palmitoyltransferase IC [Homo sapiens]" 100.00 803 100.00 100.00 1.95e-24 GB AAQ14875 "carnitine acyltransferase-like protein 1 [Homo sapiens]" 100.00 803 100.00 100.00 1.95e-24 GB ABM82478 "carnitine palmitoyltransferase 1C [synthetic construct]" 100.00 792 100.00 100.00 2.15e-24 GB ABM85665 "carnitine palmitoyltransferase 1C [synthetic construct]" 100.00 792 100.00 100.00 2.15e-24 REF NP_001125498 "carnitine O-palmitoyltransferase 1, brain isoform [Pongo abelii]" 100.00 803 98.00 98.00 2.07e-23 REF NP_001129524 "carnitine O-palmitoyltransferase 1, brain isoform isoform 1 [Homo sapiens]" 100.00 792 100.00 100.00 2.15e-24 REF NP_001186681 "carnitine O-palmitoyltransferase 1, brain isoform isoform 2 [Homo sapiens]" 100.00 803 100.00 100.00 1.95e-24 REF NP_001186682 "carnitine O-palmitoyltransferase 1, brain isoform isoform 2 [Homo sapiens]" 100.00 803 100.00 100.00 1.95e-24 REF NP_689572 "carnitine O-palmitoyltransferase 1, brain isoform isoform 2 [Homo sapiens]" 100.00 803 100.00 100.00 1.95e-24 SP Q8TCG5 "RecName: Full=Carnitine O-palmitoyltransferase 1, brain isoform; Short=CPT1-B; AltName: Full=CPT IC; AltName: Full=Carnitine O-" 100.00 803 100.00 100.00 1.95e-24 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Palmitoyltransferase_1 Human 9606 Eukaryota Metazoa Homo sapiens 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 $Palmitoyltransferase_1 'recombinant technology' . Escherichia coli . pET44-NCPT1C 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 $Palmitoyltransferase_1 0.5 mM '[U-100% 13C; U-100% 15N; U-80% 2H]' 'dodecyltrimethylammonium chloride' 150 mM 'natural abundance' MES 25 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % '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 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_Quant_J_correlation_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'Quant J correlation' _Sample_label $sample_1 save_ save_Quant_J_correlation_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'Quant J correlation' _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 'ionic strength' 0.175 . M pH 5.6 . pH pressure 1 . atm temperature 308.2 . 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 C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 DSS P 31 'methyl protons' ppm 0.00 na indirect . . . 0.404808636 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 '3D HNCA' '3D HNCACB' 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 Palmitoyltransferase_1 _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 2 2 ALA H H 8.593 0.020 1 2 2 2 ALA CA C 52.536 0.3 1 3 2 2 ALA CB C 19.031 0.3 1 4 2 2 ALA N N 127.400 0.3 1 5 3 3 GLU H H 8.301 0.020 1 6 3 3 GLU CA C 56.295 0.3 1 7 3 3 GLU CB C 29.939 0.3 1 8 3 3 GLU N N 120.977 0.3 1 9 4 4 ALA H H 8.229 0.020 1 10 4 4 ALA CA C 52.509 0.3 1 11 4 4 ALA CB C 19.084 0.3 1 12 4 4 ALA N N 125.568 0.3 1 13 5 5 HIS H H 8.363 0.020 1 14 5 5 HIS CA C 55.157 0.3 1 15 5 5 HIS CB C 28.827 0.3 1 16 5 5 HIS N N 117.815 0.3 1 17 6 6 GLN H H 8.289 0.020 1 18 6 6 GLN CA C 55.739 0.3 1 19 6 6 GLN CB C 29.409 0.3 1 20 6 6 GLN N N 121.556 0.3 1 21 7 7 ALA H H 8.311 0.020 1 22 7 7 ALA CA C 52.404 0.3 1 23 7 7 ALA CB C 18.978 0.3 1 24 7 7 ALA N N 126.411 0.3 1 25 8 8 VAL H H 8.018 0.020 1 26 8 8 VAL CA C 62.491 0.3 1 27 8 8 VAL CB C 32.586 0.3 1 28 8 8 VAL N N 119.771 0.3 1 29 9 9 GLY H H 8.243 0.020 1 30 9 9 GLY CA C 45.044 0.3 1 31 9 9 GLY N N 112.108 0.3 1 32 10 10 PHE H H 7.983 0.020 1 33 10 10 PHE CA C 57.725 0.3 1 34 10 10 PHE CB C 39.628 0.3 1 35 10 10 PHE N N 120.842 0.3 1 36 11 11 ARG H H 8.016 0.020 1 37 11 11 ARG CA C 53.410 0.3 1 38 11 11 ARG CB C 30.574 0.3 1 39 11 11 ARG N N 125.277 0.3 1 40 13 13 SER H H 8.197 0.020 1 41 13 13 SER CA C 58.043 0.3 1 42 13 13 SER CB C 63.774 0.3 1 43 13 13 SER N N 115.938 0.3 1 44 14 14 LEU H H 8.256 0.020 1 45 14 14 LEU CA C 55.422 0.3 1 46 14 14 LEU CB C 42.329 0.3 1 47 14 14 LEU N N 124.186 0.3 1 48 15 15 THR H H 7.913 0.020 1 49 15 15 THR CA C 61.379 0.3 1 50 15 15 THR CB C 69.810 0.3 1 51 15 15 THR N N 112.858 0.3 1 52 16 16 SER H H 8.154 0.020 1 53 16 16 SER CA C 58.678 0.3 1 54 16 16 SER CB C 63.668 0.3 1 55 16 16 SER N N 117.578 0.3 1 56 17 17 ASP H H 8.263 0.020 1 57 17 17 ASP CA C 54.680 0.3 1 58 17 17 ASP CB C 40.899 0.3 1 59 17 17 ASP N N 122.030 0.3 1 60 18 18 GLY H H 8.239 0.020 1 61 18 18 GLY CA C 45.758 0.3 1 62 18 18 GLY N N 108.815 0.3 1 63 19 19 ALA H H 8.001 0.020 1 64 19 19 ALA CA C 53.164 0.3 1 65 19 19 ALA CB C 19.084 0.3 1 66 19 19 ALA N N 123.128 0.3 1 67 20 20 GLU H H 8.231 0.020 1 68 20 20 GLU CA C 57.275 0.3 1 69 20 20 GLU CB C 29.250 0.3 1 70 20 20 GLU N N 117.663 0.3 1 71 21 21 VAL H H 7.767 0.020 1 72 21 21 VAL CA C 62.755 0.3 1 73 21 21 VAL CB C 32.268 0.3 1 74 21 21 VAL N N 119.044 0.3 1 75 22 22 GLU H H 7.969 0.020 1 76 22 22 GLU CA C 56.613 0.3 1 77 22 22 GLU CB C 29.833 0.3 1 78 22 22 GLU N N 121.765 0.3 1 79 23 23 LEU H H 7.917 0.020 1 80 23 23 LEU CA C 54.310 0.3 1 81 23 23 LEU CB C 42.223 0.3 1 82 23 23 LEU N N 120.996 0.3 1 83 24 24 SER H H 7.564 0.020 1 84 24 24 SER CA C 57.593 0.3 1 85 24 24 SER CB C 64.515 0.3 1 86 24 24 SER N N 114.702 0.3 1 87 25 25 ALA H H 8.630 0.020 1 88 25 25 ALA CA C 55.898 0.3 1 89 25 25 ALA CB C 16.330 0.3 1 90 25 25 ALA N N 125.059 0.3 1 91 27 27 VAL H H 7.294 0.020 1 92 27 27 VAL CA C 65.826 0.3 1 93 27 27 VAL CB C 31.686 0.3 1 94 27 27 VAL N N 118.016 0.3 1 95 28 28 LEU H H 7.939 0.020 1 96 28 28 LEU CA C 57.990 0.3 1 97 28 28 LEU CB C 41.429 0.3 1 98 28 28 LEU N N 119.933 0.3 1 99 29 29 GLN H H 8.179 0.020 1 100 29 29 GLN CA C 59.367 0.3 1 101 29 29 GLN CB C 28.297 0.3 1 102 29 29 GLN N N 117.644 0.3 1 103 30 30 GLU H H 7.752 0.020 1 104 30 30 GLU CA C 59.128 0.3 1 105 30 30 GLU CB C 29.038 0.3 1 106 30 30 GLU N N 118.389 0.3 1 107 31 31 ILE H H 8.131 0.020 1 108 31 31 ILE CA C 65.509 0.3 1 109 31 31 ILE CB C 37.775 0.3 1 110 31 31 ILE N N 120.796 0.3 1 111 32 32 TYR H H 8.214 0.020 1 112 32 32 TYR CA C 61.405 0.3 1 113 32 32 TYR CB C 38.358 0.3 1 114 32 32 TYR N N 120.550 0.3 1 115 33 33 LEU H H 8.347 0.020 1 116 33 33 LEU CA C 57.513 0.3 1 117 33 33 LEU CB C 41.657 0.3 1 118 33 33 LEU N N 117.578 0.3 1 119 34 34 SER H H 7.986 0.020 1 120 34 34 SER CA C 61.405 0.3 1 121 34 34 SER CB C 63.403 0.3 1 122 34 34 SER N N 114.635 0.3 1 123 35 35 GLY H H 8.302 0.020 1 124 35 35 GLY CA C 46.897 0.3 1 125 35 35 GLY N N 110.749 0.3 1 126 36 36 LEU H H 8.194 0.020 1 127 36 36 LEU CA C 57.619 0.3 1 128 36 36 LEU CB C 41.799 0.3 1 129 36 36 LEU N N 121.632 0.3 1 130 37 37 ARG H H 7.934 0.020 1 131 37 37 ARG CA C 59.049 0.3 1 132 37 37 ARG CB C 30.044 0.3 1 133 37 37 ARG N N 118.274 0.3 1 134 38 38 SER H H 7.913 0.020 1 135 38 38 SER CA C 60.531 0.3 1 136 38 38 SER CB C 63.509 0.3 1 137 38 38 SER N N 114.239 0.3 1 138 39 39 TRP H H 8.108 0.020 1 139 39 39 TRP CA C 59.870 0.3 1 140 39 39 TRP CB C 28.721 0.3 1 141 39 39 TRP N N 123.095 0.3 1 142 40 40 LYS H H 7.938 0.020 1 143 40 40 LYS CA C 59.525 0.3 1 144 40 40 LYS CB C 32.109 0.3 1 145 40 40 LYS N N 119.629 0.3 1 146 41 41 ARG H H 7.863 0.020 1 147 41 41 ARG CA C 57.857 0.3 1 148 41 41 ARG CB C 30.203 0.3 1 149 41 41 ARG N N 117.834 0.3 1 150 42 42 HIS H H 7.919 0.020 1 151 42 42 HIS CA C 57.487 0.3 1 152 42 42 HIS CB C 30.786 0.3 1 153 42 42 HIS N N 115.774 0.3 1 154 43 43 LEU H H 8.162 0.020 1 155 43 43 LEU CA C 56.745 0.3 1 156 43 43 LEU CB C 42.276 0.3 1 157 43 43 LEU N N 120.243 0.3 1 158 44 44 SER H H 8.033 0.020 1 159 44 44 SER CA C 60.987 0.3 1 160 44 44 SER CB C 62.768 0.3 1 161 44 44 SER N N 114.616 0.3 1 162 45 45 ARG H H 7.763 0.020 1 163 45 45 ARG CA C 57.513 0.3 1 164 45 45 ARG CB C 29.462 0.3 1 165 45 45 ARG N N 120.757 0.3 1 166 46 46 PHE H H 7.673 0.020 1 167 46 46 PHE CA C 59.155 0.3 1 168 46 46 PHE CB C 39.311 0.3 1 169 46 46 PHE N N 118.237 0.3 1 170 47 47 TRP H H 7.614 0.020 1 171 47 47 TRP CA C 58.837 0.3 1 172 47 47 TRP CB C 29.833 0.3 1 173 47 47 TRP N N 118.484 0.3 1 174 48 48 ASN H H 7.811 0.020 1 175 48 48 ASN CA C 54.124 0.3 1 176 48 48 ASN CB C 38.887 0.3 1 177 48 48 ASN N N 114.629 0.3 1 178 49 49 ASP H H 7.775 0.020 1 179 49 49 ASP CA C 54.310 0.3 1 180 49 49 ASP CB C 40.793 0.3 1 181 49 49 ASP N N 118.029 0.3 1 182 50 50 PHE H H 7.327 0.020 1 183 50 50 PHE CA C 59.367 0.3 1 184 50 50 PHE CB C 40.582 0.3 1 185 50 50 PHE N N 121.906 0.3 1 stop_ save_