data_11070 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; DPC micelle bound structure of 1-28 GBP (growth-blocking peptide) ; _BMRB_accession_number 11070 _BMRB_flat_file_name bmr11070.str _Entry_type original _Submission_date 2009-04-07 _Accession_date 2009-04-07 _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 Umetsu Yoshitaka . . 2 Aizawa Tomoyasu . . 3 Muto Kaori . . 4 Yamamoto Hiroko . . 5 Kamiya Masakatsu . . 6 Kumaki Yasuhiro . . 7 Mizuguchi Mineyuki . . 8 Demura Makoto . . 9 Hayakawa Yoichi . . 10 Kawano Keiichi . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 155 "15N chemical shifts" 24 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-01-21 update BMRB 'complete entry citation' 2009-09-04 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 11068 'solution structure of 1-23 GBP (growth-blocking peptide)' 11069 'solution structure of 1-28 GBP (growth-blocking peptide)' stop_ _Original_release_date 2009-04-07 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; C-terminal elongation of growth-blocking peptide enhances its biological activity and micelle binding affinity. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19710009 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Umetsu Yoshitaka . . 2 Aizawa Tomoyasu . . 3 Muto Kaori . . 4 Yamamoto Hiroko . . 5 Kamiya Masakatsu . . 6 Kumaki Yasuhiro . . 7 Mizuguchi Mineyuki . . 8 Demura Makoto . . 9 Hayakawa Yoichi . . 10 Kawano Keiichi . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 284 _Journal_issue 43 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 29625 _Page_last 29634 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name '1-28 GBP' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label '1-28 GBP' $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common '1-28 GBP' _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 28 _Mol_residue_sequence ; ENFSGGCVAGYMRTPDGRCK PTFYQLIT ; loop_ _Residue_seq_code _Residue_label 1 GLU 2 ASN 3 PHE 4 SER 5 GLY 6 GLY 7 CYS 8 VAL 9 ALA 10 GLY 11 TYR 12 MET 13 ARG 14 THR 15 PRO 16 ASP 17 GLY 18 ARG 19 CYS 20 LYS 21 PRO 22 THR 23 PHE 24 TYR 25 GLN 26 LEU 27 ILE 28 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity armyworm . Eukaryota Metazoa Spodoptera . 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 $entity 'recombinant technology' . Escherichia coli . pET32b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type micelle _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 3 mM 'natural abundance' DPC 200 mM '[U-99% 2H]' DSS 0.1 mM 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type micelle _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1 mM '[U-99% 15N]' DPC 100 mM '[U-99% 2H]' DSS 0.1 mM 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer JEOL _Model ECA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _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_DQF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-15N_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.4 . pH pressure 1 . atm temperature 303 . 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 DSS N 15 'methyl protons' ppm 0.00 external indirect . . . 0.101329118 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 DQF-COSY' '2D 1H-1H NOESY' '2D 1H-15N HSQC' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name '1-28 GBP' _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 ASN H H 8.819 0.02 1 2 2 2 ASN HB2 H 2.681 0.02 2 3 2 2 ASN HB3 H 2.681 0.02 2 4 2 2 ASN HD21 H 6.888 0.02 1 5 2 2 ASN HD22 H 7.553 0.02 1 6 2 2 ASN N N 121.221 0.1 1 7 3 3 PHE H H 8.502 0.02 1 8 3 3 PHE HA H 4.659 0.02 1 9 3 3 PHE HB2 H 3.02 0.02 1 10 3 3 PHE HB3 H 3.153 0.02 1 11 3 3 PHE HD1 H 7.245 0.02 3 12 3 3 PHE HD2 H 7.245 0.02 3 13 3 3 PHE HE1 H 7.302 0.02 3 14 3 3 PHE HE2 H 7.302 0.02 3 15 3 3 PHE N N 121.736 0.1 1 16 4 4 SER H H 8.362 0.02 1 17 4 4 SER HA H 4.405 0.02 1 18 4 4 SER HB2 H 3.833 0.02 2 19 4 4 SER HB3 H 3.833 0.02 2 20 4 4 SER N N 117.525 0.1 1 21 5 5 GLY H H 8.003 0.02 1 22 5 5 GLY HA2 H 3.907 0.02 2 23 5 5 GLY HA3 H 3.907 0.02 2 24 5 5 GLY N N 110.389 0.1 1 25 6 6 GLY H H 8.187 0.02 1 26 6 6 GLY HA2 H 3.939 0.02 2 27 6 6 GLY HA3 H 3.939 0.02 2 28 6 6 GLY N N 108.135 0.1 1 29 7 7 CYS H H 8.203 0.02 1 30 7 7 CYS HA H 4.782 0.02 1 31 7 7 CYS HB2 H 2.679 0.02 1 32 7 7 CYS HB3 H 3.088 0.02 1 33 7 7 CYS N N 118.531 0.1 1 34 8 8 VAL H H 8.143 0.02 1 35 8 8 VAL HA H 4.059 0.02 1 36 8 8 VAL HB H 2.113 0.02 1 37 8 8 VAL HG1 H 0.758 0.02 2 38 8 8 VAL HG2 H 0.884 0.02 2 39 8 8 VAL N N 119.294 0.1 1 40 9 9 ALA H H 8.123 0.02 1 41 9 9 ALA HA H 4.167 0.02 1 42 9 9 ALA HB H 1.37 0.02 1 43 9 9 ALA N N 123.279 0.1 1 44 10 10 GLY H H 8.518 0.02 1 45 10 10 GLY HA2 H 3.557 0.02 1 46 10 10 GLY HA3 H 4.214 0.02 1 47 10 10 GLY N N 108.312 0.1 1 48 11 11 TYR H H 8.327 0.02 1 49 11 11 TYR HA H 4.869 0.02 1 50 11 11 TYR HB2 H 2.575 0.02 1 51 11 11 TYR HB3 H 3.259 0.02 1 52 11 11 TYR HD1 H 6.809 0.02 3 53 11 11 TYR HD2 H 6.809 0.02 3 54 11 11 TYR HE1 H 6.748 0.02 3 55 11 11 TYR HE2 H 6.748 0.02 3 56 11 11 TYR N N 120.379 0.1 1 57 12 12 MET H H 8.992 0.02 1 58 12 12 MET HA H 4.611 0.02 1 59 12 12 MET HB2 H 1.966 0.02 2 60 12 12 MET HB3 H 1.966 0.02 2 61 12 12 MET HG2 H 2.401 0.02 2 62 12 12 MET HG3 H 2.401 0.02 2 63 12 12 MET N N 118.019 0.1 1 64 13 13 ARG H H 8.361 0.02 1 65 13 13 ARG HA H 4.938 0.02 1 66 13 13 ARG HB2 H 1.747 0.02 2 67 13 13 ARG HB3 H 1.747 0.02 2 68 13 13 ARG HD2 H 3.069 0.02 2 69 13 13 ARG HD3 H 3.069 0.02 2 70 13 13 ARG HE H 7.097 0.02 1 71 13 13 ARG HG2 H 1.569 0.02 2 72 13 13 ARG HG3 H 1.569 0.02 2 73 13 13 ARG HH11 H 6.77 0.02 2 74 13 13 ARG HH12 H 6.77 0.02 2 75 13 13 ARG HH21 H 6.607 0.02 2 76 13 13 ARG HH22 H 6.607 0.02 2 77 13 13 ARG N N 123.823 0.1 1 78 14 14 THR H H 8.796 0.02 1 79 14 14 THR HA H 4.704 0.02 1 80 14 14 THR HB H 4.596 0.02 1 81 14 14 THR HG2 H 1.192 0.02 1 82 14 14 THR N N 118.192 0.1 1 83 15 15 PRO HA H 4.339 0.02 1 84 15 15 PRO HB2 H 2.397 0.02 2 85 15 15 PRO HB3 H 2.397 0.02 2 86 15 15 PRO HD2 H 3.786 0.02 1 87 15 15 PRO HD3 H 3.872 0.02 1 88 15 15 PRO HG2 H 2.118 0.02 1 89 15 15 PRO HG3 H 1.987 0.02 1 90 16 16 ASP H H 7.952 0.02 1 91 16 16 ASP HA H 4.562 0.02 1 92 16 16 ASP HB2 H 2.615 0.02 1 93 16 16 ASP HB3 H 2.907 0.02 1 94 16 16 ASP N N 112.858 0.1 1 95 17 17 GLY H H 8.281 0.02 1 96 17 17 GLY HA2 H 4.16 0.02 1 97 17 17 GLY HA3 H 3.59 0.02 1 98 17 17 GLY N N 108.351 0.1 1 99 18 18 ARG H H 7.641 0.02 1 100 18 18 ARG HA H 4.424 0.02 1 101 18 18 ARG HB2 H 1.773 0.02 2 102 18 18 ARG HB3 H 1.773 0.02 2 103 18 18 ARG HD2 H 3.122 0.02 2 104 18 18 ARG HD3 H 3.122 0.02 2 105 18 18 ARG HE H 7.435 0.02 1 106 18 18 ARG HG2 H 1.505 0.02 2 107 18 18 ARG HG3 H 1.505 0.02 2 108 18 18 ARG N N 120.29 0.1 1 109 19 19 CYS H H 8.504 0.02 1 110 19 19 CYS HA H 5.196 0.02 1 111 19 19 CYS HB2 H 2.861 0.02 2 112 19 19 CYS HB3 H 2.861 0.02 2 113 19 19 CYS N N 118.417 0.1 1 114 20 20 LYS H H 9.062 0.02 1 115 20 20 LYS HA H 4.835 0.02 1 116 20 20 LYS HB2 H 1.659 0.02 2 117 20 20 LYS HB3 H 1.659 0.02 2 118 20 20 LYS HD2 H 1.581 0.02 2 119 20 20 LYS HD3 H 1.581 0.02 2 120 20 20 LYS HG2 H 1.326 0.02 2 121 20 20 LYS HG3 H 1.326 0.02 2 122 20 20 LYS N N 125.343 0.1 1 123 21 21 PRO HA H 4 0.02 1 124 21 21 PRO HB2 H 1.767 0.02 1 125 21 21 PRO HB3 H 1.348 0.02 1 126 21 21 PRO HD2 H 3.429 0.02 1 127 21 21 PRO HD3 H 3.705 0.02 1 128 21 21 PRO HG2 H 1.885 0.02 1 129 21 21 PRO HG3 H 1.764 0.02 1 130 22 22 THR H H 8.232 0.02 1 131 22 22 THR HA H 4.112 0.02 1 132 22 22 THR HG2 H 1.071 0.02 1 133 22 22 THR N N 114.773 0.1 1 134 23 23 PHE H H 7.964 0.02 1 135 23 23 PHE HA H 4.369 0.02 1 136 23 23 PHE HB2 H 2.972 0.02 1 137 23 23 PHE HB3 H 3.121 0.02 1 138 23 23 PHE HD1 H 7.095 0.02 3 139 23 23 PHE HD2 H 7.095 0.02 3 140 23 23 PHE HE1 H 7.179 0.02 3 141 23 23 PHE HE2 H 7.179 0.02 3 142 23 23 PHE N N 118.896 0.1 1 143 24 24 TYR H H 7.695 0.02 1 144 24 24 TYR HA H 4.158 0.02 1 145 24 24 TYR HB2 H 2.907 0.02 2 146 24 24 TYR HB3 H 2.907 0.02 2 147 24 24 TYR HD1 H 6.903 0.02 3 148 24 24 TYR HD2 H 6.903 0.02 3 149 24 24 TYR HE1 H 6.76 0.02 3 150 24 24 TYR HE2 H 6.76 0.02 3 151 24 24 TYR N N 119.186 0.1 1 152 25 25 GLN H H 7.889 0.02 1 153 25 25 GLN HA H 4.12 0.02 1 154 25 25 GLN HB2 H 2.03 0.02 2 155 25 25 GLN HB3 H 2.03 0.02 2 156 25 25 GLN HE21 H 6.729 0.02 1 157 25 25 GLN HE22 H 7.446 0.02 1 158 25 25 GLN HG2 H 2.286 0.02 2 159 25 25 GLN HG3 H 2.286 0.02 2 160 26 26 LEU H H 7.783 0.02 1 161 26 26 LEU HA H 4.201 0.02 1 162 26 26 LEU HB2 H 1.799 0.02 1 163 26 26 LEU HB3 H 1.716 0.02 1 164 26 26 LEU HD1 H 0.861 0.02 1 165 26 26 LEU HD2 H 0.922 0.02 1 166 26 26 LEU HG H 1.573 0.02 1 167 26 26 LEU N N 119.569 0.1 1 168 27 27 ILE H H 7.356 0.02 1 169 27 27 ILE HA H 4.308 0.02 1 170 27 27 ILE HB H 1.996 0.02 1 171 27 27 ILE HD1 H 0.814 0.02 1 172 27 27 ILE HG12 H 1.444 0.02 1 173 27 27 ILE HG13 H 1.149 0.02 1 174 27 27 ILE HG2 H 0.849 0.02 1 175 27 27 ILE N N 118.994 0.1 1 176 28 28 THR H H 7.431 0.02 1 177 28 28 THR HA H 4.191 0.02 1 178 28 28 THR HG2 H 1.106 0.02 1 179 28 28 THR N N 115.107 0.1 1 stop_ save_