data_11068 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; solution structure of 1-23 GBP (growth-blocking peptide) ; _BMRB_accession_number 11068 _BMRB_flat_file_name bmr11068.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" 128 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 11069 'solution structure of 1-28 GBP (growth-blocking peptide)' 11070 'DPC micelle bound 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 '1-23 GBP' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label '1-23 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 '1-23 GBP' _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 23 _Mol_residue_sequence ; ENFSGGCVAGYMRTPDGRCK PTF ; 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 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 solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 3 mM 'natural abundance' 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_ ############################# # NMR applied experiments # ############################# save_2D_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _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_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _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 4.4 . pH pressure 1 . atm temperature 283 . 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 DQF-COSY' '2D 1H-1H NOESY' '2D 1H-1H TOCSY' 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 '1-23 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 8.932 0.02 1 2 2 2 ASN HA H 4.737 0.02 1 3 2 2 ASN HB2 H 2.693 0.02 1 4 2 2 ASN HB3 H 2.769 0.02 1 5 2 2 ASN HD21 H 7.004 0.02 1 6 2 2 ASN HD22 H 7.669 0.02 1 7 3 3 PHE H H 8.642 0.02 1 8 3 3 PHE HA H 4.706 0.02 1 9 3 3 PHE HB2 H 3.19 0.02 1 10 3 3 PHE HB3 H 3.031 0.02 1 11 3 3 PHE HD1 H 7.271 0.02 3 12 3 3 PHE HD2 H 7.271 0.02 3 13 3 3 PHE HE1 H 7.33 0.02 3 14 3 3 PHE HE2 H 7.33 0.02 3 15 4 4 SER H H 8.539 0.02 1 16 4 4 SER HA H 4.445 0.02 1 17 4 4 SER HB2 H 3.881 0.02 2 18 4 4 SER HB3 H 3.881 0.02 2 19 5 5 GLY H H 8.081 0.02 1 20 5 5 GLY HA2 H 3.925 0.02 2 21 5 5 GLY HA3 H 3.925 0.02 2 22 6 6 GLY H H 8.307 0.02 1 23 6 6 GLY HA2 H 3.96 0.02 2 24 6 6 GLY HA3 H 3.96 0.02 2 25 7 7 CYS H H 8.295 0.02 1 26 7 7 CYS HA H 4.846 0.02 1 27 7 7 CYS HB2 H 2.625 0.02 1 28 7 7 CYS HB3 H 3.121 0.02 1 29 8 8 VAL H H 8.372 0.02 1 30 8 8 VAL HA H 4.121 0.02 1 31 8 8 VAL HB H 2.144 0.02 1 32 8 8 VAL HG1 H 0.698 0.02 1 33 8 8 VAL HG2 H 0.896 0.02 1 34 9 9 ALA H H 8.19 0.02 1 35 9 9 ALA HA H 4.196 0.02 1 36 9 9 ALA HB H 1.4 0.02 1 37 10 10 GLY H H 8.79 0.02 1 38 10 10 GLY HA2 H 4.321 0.02 1 39 10 10 GLY HA3 H 3.615 0.02 1 40 11 11 TYR H H 8.455 0.02 1 41 11 11 TYR HA H 5.101 0.02 1 42 11 11 TYR HB2 H 3.378 0.02 1 43 11 11 TYR HB3 H 2.474 0.02 1 44 11 11 TYR HD1 H 6.756 0.02 3 45 11 11 TYR HD2 H 6.756 0.02 3 46 11 11 TYR HE1 H 6.778 0.02 3 47 11 11 TYR HE2 H 6.778 0.02 3 48 12 12 MET H H 9.366 0.02 1 49 12 12 MET HA H 4.774 0.02 1 50 12 12 MET HB2 H 1.967 0.02 1 51 12 12 MET HB3 H 1.896 0.02 1 52 12 12 MET HG2 H 2.392 0.02 2 53 12 12 MET HG3 H 2.392 0.02 2 54 13 13 ARG H H 8.604 0.02 1 55 13 13 ARG HA H 5.082 0.02 1 56 13 13 ARG HB2 H 1.812 0.02 2 57 13 13 ARG HB3 H 1.812 0.02 2 58 13 13 ARG HD2 H 3.073 0.02 2 59 13 13 ARG HD3 H 3.073 0.02 2 60 13 13 ARG HE H 7.121 0.02 1 61 13 13 ARG HG2 H 1.614 0.02 2 62 13 13 ARG HG3 H 1.614 0.02 2 63 13 13 ARG HH11 H 6.732 0.02 2 64 13 13 ARG HH12 H 6.732 0.02 2 65 13 13 ARG HH21 H 6.48 0.02 2 66 13 13 ARG HH22 H 6.48 0.02 2 67 14 14 THR H H 9.068 0.02 1 68 14 14 THR HA H 4.749 0.02 1 69 14 14 THR HB H 4.676 0.02 1 70 14 14 THR HG2 H 1.251 0.02 1 71 15 15 PRO HA H 4.373 0.02 1 72 15 15 PRO HB2 H 1.96 0.02 1 73 15 15 PRO HB3 H 2.453 0.02 1 74 15 15 PRO HD2 H 3.833 0.02 1 75 15 15 PRO HD3 H 3.929 0.02 1 76 15 15 PRO HG2 H 2.023 0.02 1 77 15 15 PRO HG3 H 2.161 0.02 1 78 16 16 ASP H H 7.991 0.02 1 79 16 16 ASP HA H 4.591 0.02 1 80 16 16 ASP HB2 H 2.645 0.02 1 81 16 16 ASP HB3 H 2.963 0.02 1 82 17 17 GLY H H 8.364 0.02 1 83 17 17 GLY HA2 H 3.592 0.02 1 84 17 17 GLY HA3 H 4.229 0.02 1 85 18 18 ARG H H 7.667 0.02 1 86 18 18 ARG HA H 4.479 0.02 1 87 18 18 ARG HB2 H 1.823 0.02 2 88 18 18 ARG HB3 H 1.823 0.02 2 89 18 18 ARG HD2 H 3.164 0.02 2 90 18 18 ARG HD3 H 3.164 0.02 2 91 18 18 ARG HE H 7.5 0.02 1 92 18 18 ARG HG2 H 1.514 0.02 2 93 18 18 ARG HG3 H 1.514 0.02 2 94 18 18 ARG HH11 H 6.592 0.02 2 95 18 18 ARG HH12 H 6.592 0.02 2 96 18 18 ARG HH21 H 6.894 0.02 2 97 18 18 ARG HH22 H 6.894 0.02 2 98 19 19 CYS H H 8.615 0.02 1 99 19 19 CYS HA H 5.393 0.02 1 100 19 19 CYS HB2 H 2.839 0.02 2 101 19 19 CYS HB3 H 2.839 0.02 2 102 20 20 LYS H H 9.446 0.02 1 103 20 20 LYS HA H 5.023 0.02 1 104 20 20 LYS HB2 H 1.809 0.02 2 105 20 20 LYS HB3 H 1.809 0.02 2 106 20 20 LYS HE2 H 2.956 0.02 2 107 20 20 LYS HE3 H 2.956 0.02 2 108 20 20 LYS HG2 H 1.414 0.02 2 109 20 20 LYS HG3 H 1.414 0.02 2 110 20 20 LYS HZ H 7.646 0.02 1 111 21 21 PRO HA H 3.845 0.02 1 112 21 21 PRO HB2 H 1.651 0.02 1 113 21 21 PRO HB3 H 1.523 0.02 1 114 21 21 PRO HD2 H 3.73 0.02 1 115 21 21 PRO HD3 H 3.638 0.02 1 116 21 21 PRO HG2 H 1.975 0.02 1 117 21 21 PRO HG3 H 1.745 0.02 1 118 22 22 THR H H 8.048 0.02 1 119 22 22 THR HA H 4.087 0.02 1 120 22 22 THR HG2 H 1.006 0.02 1 121 23 23 PHE H H 7.384 0.02 1 122 23 23 PHE HA H 4.438 0.02 1 123 23 23 PHE HB2 H 3.024 0.02 2 124 23 23 PHE HB3 H 3.024 0.02 2 125 23 23 PHE HD1 H 7.212 0.02 3 126 23 23 PHE HD2 H 7.212 0.02 3 127 23 23 PHE HE1 H 7.273 0.02 3 128 23 23 PHE HE2 H 7.273 0.02 3 stop_ save_