data_16533 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Back bone chemical shift assignments of the hexadecanoyl-ACP of P. falciparum fatty acid synthesis pathway ; _BMRB_accession_number 16533 _BMRB_flat_file_name bmr16533.str _Entry_type original _Submission_date 2009-09-30 _Accession_date 2009-09-30 _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 Upadhyay 'Santosh Kumar' . . 2 Misra Ashish . . 3 Srivastava Richa . . 4 Surolia Namita . . 5 Surolia Avadhesha . . 6 Sundd Monica . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 69 "15N chemical shifts" 69 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-03 update BMRB 'edit assembly name' 2010-05-20 update BMRB 'complete entry citation' 2010-03-01 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 16506 butyryl-ACP 16529 octanoyl-ACP 16530 decanoyl-ACP 16531 dodecanoyl-ACP 16532 tetradecanoyl-ACP stop_ _Original_release_date 2015-10-27 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Backbone chemical shift assignments of the acyl-acyl carrier protein intermediates of the fatty acid biosynthesis pathway of Plasmodium falciparum. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20182923 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Upadhyay 'Santosh Kumar' . . 2 Misra Ashish . . 3 Surolia Namita . . 4 Surolia Avadhesha . . 5 Sundd Monica . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 4 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 83 _Page_last 85 _Year 2010 _Details . loop_ _Keyword NMR 'acyl carrier protein' 'acyl intermediates' 'fatty acid biosyntheis' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name hexadecanoyl-ACP _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label acyl_carrier_protein $acyl_carrier_protein ligand $PNS-x 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_acyl_carrier_protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common acyl_carrier_protein _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'Biosynthesis of fatty acids in P. falciparum' stop_ _Details ; We are depositing the chemical shifts of the acyl-ACP intermediates i.e. butyryl, octanoyl, decanoyl, dodecanoyl, tetradecanoyl and hexadecanoyl ACPs. The chemical shifts of all these intermediates change as the acyl chain gets longer. ; ############################## # Polymer residue sequence # ############################## _Residue_count 79 _Mol_residue_sequence ; LKSTFDDIKKIISKQLSVEE DKIQMNSNFTKDLGADSLDL VELIMALEEKFNVTISDQDA LKINTVQDAIDYIEKNNKQ ; loop_ _Residue_seq_code _Residue_label 1 LEU 2 LYS 3 SER 4 THR 5 PHE 6 ASP 7 ASP 8 ILE 9 LYS 10 LYS 11 ILE 12 ILE 13 SER 14 LYS 15 GLN 16 LEU 17 SER 18 VAL 19 GLU 20 GLU 21 ASP 22 LYS 23 ILE 24 GLN 25 MET 26 ASN 27 SER 28 ASN 29 PHE 30 THR 31 LYS 32 ASP 33 LEU 34 GLY 35 ALA 36 ASP 37 SER 38 LEU 39 ASP 40 LEU 41 VAL 42 GLU 43 LEU 44 ILE 45 MET 46 ALA 47 LEU 48 GLU 49 GLU 50 LYS 51 PHE 52 ASN 53 VAL 54 THR 55 ILE 56 SER 57 ASP 58 GLN 59 ASP 60 ALA 61 LEU 62 LYS 63 ILE 64 ASN 65 THR 66 VAL 67 GLN 68 ASP 69 ALA 70 ILE 71 ASP 72 TYR 73 ILE 74 GLU 75 LYS 76 ASN 77 ASN 78 LYS 79 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-28 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 16506 acyl_carrier_protein 100.00 79 100.00 100.00 4.62e-45 BMRB 16529 acyl_carrier_protein 100.00 79 100.00 100.00 4.62e-45 BMRB 16530 acyl_carrier_protein 100.00 79 100.00 100.00 4.62e-45 BMRB 16531 acyl_carrier_protein 100.00 79 100.00 100.00 4.62e-45 BMRB 16532 acyl_carrier_protein 100.00 79 100.00 100.00 4.62e-45 BMRB 16661 TP-ACP 100.00 121 100.00 100.00 1.04e-44 PDB 2FQ0 "Solution Structure Of Major Conformation Of Holo-Acyl Carrier Protein From Malaria Parasite Plasmodium Falciparum" 100.00 79 100.00 100.00 4.62e-45 PDB 2FQ2 "Solution Structure Of Minor Conformation Of Holo-Acyl Carrier Protein From Malaria Parasite Plasmodium Falciparum" 100.00 79 100.00 100.00 4.62e-45 PDB 3GZL "Crystal Structure Of Holo Pfacp Disulfide-Linked Dimer" 100.00 81 100.00 100.00 3.52e-45 PDB 3GZM "Crystal Structure Of Holo Pfacp Reduced Monomer" 100.00 81 100.00 100.00 3.52e-45 EMBL CDO62314 "acyl carrier protein [Plasmodium reichenowi]" 100.00 137 100.00 100.00 1.89e-44 GB AAC63959 "acyl carrier protein precursor [Plasmodium falciparum]" 100.00 137 100.00 100.00 1.79e-44 GB AAC71866 "apicoplast ACP [Plasmodium falciparum 3D7]" 100.00 137 100.00 100.00 1.79e-44 GB ETW20884 "acyl carrier protein [Plasmodium falciparum Vietnam Oak-Knoll (FVO)]" 100.00 128 100.00 100.00 1.07e-44 GB ETW27965 "acyl carrier protein [Plasmodium falciparum FCH/4]" 100.00 295 100.00 100.00 4.27e-43 GB ETW39040 "acyl carrier protein [Plasmodium falciparum Tanzania (2000708)]" 100.00 137 100.00 100.00 1.77e-44 REF XP_001349595 "apicoplast ACP [Plasmodium falciparum 3D7]" 100.00 137 100.00 100.00 1.79e-44 REF XP_012760964 "acyl carrier protein [Plasmodium reichenowi]" 100.00 137 100.00 100.00 1.89e-44 stop_ save_ ############# # Ligands # ############# save_PNS-x _Saveframe_category ligand _Mol_type non-polymer _Name_common "phosphopantetheine_attached_to_the_acyl_chain_by_a_thioester_bond (phosphopantetheine attached to the acyl chain by a thioester bond)" _BMRB_code . _PDB_code PNS _Molecular_mass . _Mol_charge . _Mol_paramagnetic no _Mol_aromatic no _Details . _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 $acyl_carrier_protein 'Malaria Parasite P. falciparum' 5833 Eukaryota . Plasmodium falciparum 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 $acyl_carrier_protein 'recombinant technology' . Escherichia coli Bl21(DE3) pet stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '50mM Sodium phosphate buffer, 100 mM Sodium chloride, pH 6.5, 1mM protein' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $acyl_carrier_protein 1 mM '[U-13C; U-15N]' DTT 2.0 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' 'sodium azide' 0.5 % 'natural abundance' D2O 90 % 'natural abundance' H2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.113 loop_ _Vendor _Address _Electronic_address Goddard 'University of California, San Francisco.' http://www.cgl.ucsf.edu/home/sparky/ stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details 'NMR spectrometer equipped with Triple resonance, Z pulsed field gradient probe.' 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_3D_1H-15N_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_C(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _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 temperature 300 . 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 carbons' ppm 0.0 internal direct . . . 1.0 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 nitrogen ppm 0.0 internal direct . . . 1.0 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-15N HSQC' '3D 1H-15N TOCSY' '3D CBCA(CO)NH' '3D HNCACB' '3D C(CO)NH' 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 acyl_carrier_protein _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 7 7 ASP H H 8.100 0.03 1 2 7 7 ASP N N 119.000 0.3 1 3 8 8 ILE H H 8.750 0.03 1 4 8 8 ILE N N 120.300 0.3 1 5 9 9 LYS H H 8.550 0.03 1 6 9 9 LYS N N 121.600 0.3 1 7 10 10 LYS H H 7.500 0.03 1 8 10 10 LYS N N 118.000 0.3 1 9 11 11 ILE H H 7.360 0.03 1 10 11 11 ILE N N 119.500 0.3 1 11 12 12 ILE H H 8.550 0.03 1 12 12 12 ILE N N 119.500 0.3 1 13 13 13 SER H H 8.360 0.03 1 14 13 13 SER N N 113.200 0.3 1 15 14 14 LYS H H 7.620 0.03 1 16 14 14 LYS N N 118.500 0.3 1 17 15 15 GLN H H 8.250 0.03 1 18 15 15 GLN N N 117.200 0.3 1 19 16 16 LEU H H 8.340 0.03 1 20 16 16 LEU N N 113.000 0.3 1 21 17 17 SER H H 7.760 0.03 1 22 17 17 SER N N 114.000 0.3 1 23 18 18 VAL H H 7.430 0.03 1 24 18 18 VAL N N 115.500 0.3 1 25 19 19 GLU H H 8.830 0.03 1 26 19 19 GLU N N 126.400 0.3 1 27 20 20 GLU H H 8.830 0.03 1 28 20 20 GLU N N 122.900 0.3 1 29 21 21 ASP H H 8.400 0.03 1 30 21 21 ASP N N 114.200 0.3 1 31 22 22 LYS H H 7.690 0.03 1 32 22 22 LYS N N 117.200 0.3 1 33 23 23 ILE H H 7.420 0.03 1 34 23 23 ILE N N 119.700 0.3 1 35 24 24 GLN H H 8.830 0.03 1 36 24 24 GLN N N 125.000 0.3 1 37 25 25 MET H H 8.860 0.03 1 38 25 25 MET N N 120.100 0.3 1 39 26 26 ASN H H 7.780 0.03 1 40 26 26 ASN N N 109.700 0.3 1 41 27 27 SER H H 7.690 0.03 1 42 27 27 SER N N 117.200 0.3 1 43 28 28 ASN H H 10.310 0.03 1 44 28 28 ASN N N 125.600 0.3 1 45 29 29 PHE H H 7.850 0.03 1 46 29 29 PHE N N 124.600 0.3 1 47 30 30 THR H H 8.490 0.03 1 48 30 30 THR N N 108.400 0.3 1 49 31 31 LYS H H 8.230 0.03 1 50 31 31 LYS N N 121.000 0.3 1 51 32 32 ASP H H 8.110 0.03 1 52 32 32 ASP N N 113.800 0.3 1 53 33 33 LEU H H 7.260 0.03 1 54 33 33 LEU N N 114.600 0.3 1 55 34 34 GLY H H 7.290 0.03 1 56 34 34 GLY N N 105.700 0.3 1 57 35 35 ALA H H 8.100 0.03 1 58 35 35 ALA N N 121.600 0.3 1 59 36 36 ASP H H 9.390 0.03 1 60 36 36 ASP N N 123.600 0.3 1 61 37 37 SER H H 8.800 0.03 1 62 37 37 SER N N 113.900 0.3 1 63 38 38 LEU H H 7.990 0.03 1 64 38 38 LEU N N 123.300 0.3 1 65 41 41 VAL H H 7.510 0.03 1 66 41 41 VAL N N 118.400 0.3 1 67 42 42 GLU H H 7.620 0.03 1 68 42 42 GLU N N 118.500 0.3 1 69 43 43 LEU H H 8.380 0.03 1 70 43 43 LEU N N 121.700 0.3 1 71 44 44 ILE H H 8.260 0.03 1 72 44 44 ILE N N 119.300 0.3 1 73 45 45 MET H H 8.150 0.03 1 74 45 45 MET N N 118.500 0.3 1 75 46 46 ALA H H 8.000 0.03 1 76 46 46 ALA N N 121.600 0.3 1 77 47 47 LEU H H 8.520 0.03 1 78 47 47 LEU N N 120.100 0.3 1 79 48 48 GLU H H 8.590 0.03 1 80 48 48 GLU N N 119.700 0.3 1 81 49 49 GLU H H 7.870 0.03 1 82 49 49 GLU N N 117.600 0.3 1 83 50 50 LYS H H 7.870 0.03 1 84 50 50 LYS N N 117.600 0.3 1 85 51 51 PHE H H 8.040 0.03 1 86 51 51 PHE N N 112.400 0.3 1 87 52 52 ASN H H 8.060 0.03 1 88 52 52 ASN N N 118.100 0.3 1 89 53 53 VAL H H 7.520 0.03 1 90 53 53 VAL N N 112.700 0.3 1 91 54 54 THR H H 8.210 0.03 1 92 54 54 THR N N 114.800 0.3 1 93 56 56 SER H H 8.840 0.03 1 94 56 56 SER N N 124.100 0.3 1 95 57 57 ASP H H 8.850 0.03 1 96 57 57 ASP N N 122.600 0.3 1 97 58 58 GLN H H 8.150 0.03 1 98 58 58 GLN N N 115.400 0.3 1 99 59 59 ASP H H 7.660 0.03 1 100 59 59 ASP N N 119.400 0.3 1 101 60 60 ALA H H 8.410 0.03 1 102 60 60 ALA N N 124.300 0.3 1 103 61 61 LEU H H 7.280 0.03 1 104 61 61 LEU N N 113.200 0.3 1 105 62 62 LYS H H 7.160 0.03 1 106 62 62 LYS N N 115.700 0.3 1 107 63 63 ILE H H 7.520 0.03 1 108 63 63 ILE N N 121.800 0.3 1 109 64 64 ASN H H 9.240 0.03 1 110 64 64 ASN N N 124.400 0.3 1 111 65 65 THR H H 8.480 0.03 1 112 65 65 THR N N 109.600 0.3 1 113 66 66 VAL H H 7.760 0.03 1 114 66 66 VAL N N 120.900 0.3 1 115 67 67 GLN H H 8.620 0.03 1 116 67 67 GLN N N 119.800 0.3 1 117 68 68 ASP H H 7.700 0.03 1 118 68 68 ASP N N 118.800 0.3 1 119 70 70 ILE H H 8.420 0.03 1 120 70 70 ILE N N 119.100 0.3 1 121 71 71 ASP H H 8.820 0.03 1 122 71 71 ASP N N 119.600 0.3 1 123 72 72 TYR H H 7.800 0.03 1 124 72 72 TYR N N 119.900 0.3 1 125 73 73 ILE H H 8.300 0.03 1 126 73 73 ILE N N 121.100 0.3 1 127 74 74 GLU H H 8.710 0.03 1 128 74 74 GLU N N 117.600 0.3 1 129 75 75 LYS H H 7.690 0.03 1 130 75 75 LYS N N 117.200 0.3 1 131 76 76 ASN H H 7.500 0.03 1 132 76 76 ASN N N 115.900 0.3 1 133 77 77 ASN H H 7.990 0.03 1 134 77 77 ASN N N 119.200 0.3 1 135 78 78 LYS H H 8.170 0.03 1 136 78 78 LYS N N 122.500 0.3 1 137 79 79 GLN H H 8.020 0.03 1 138 79 79 GLN N N 126.500 0.3 1 stop_ save_