data_11054 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of a novel insect chemokine isolated from integument ; _BMRB_accession_number 11054 _BMRB_flat_file_name bmr11054.str _Entry_type original _Submission_date 2008-07-27 _Accession_date 2008-07-27 _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 Kamiya Masakatsu . . 2 Nakatogawa Shin-ichi . . 3 Oda Yasunori . . 4 Kamijima Tatsuro . . 5 Aizawa Tomoyasu . . 6 Demura Makoto . . 7 Hayakawa Yoichi . . 8 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" 132 "15N chemical shifts" 32 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-10-14 original author . stop_ _Original_release_date 2009-10-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'A novel peptide mediates aggregation and migration of hemocytes from an insect' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19375321 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Nakatogawa Shin-ichi . . 2 Oda Yasunori . . 3 Kamiya Masakatsu . . 4 Kamijima Tatsuro . . 5 Aizawa Tomoyasu . . 6 Clark Kevin D. . 7 Demura Makoto . . 8 Kawano Keiichi . . 9 Strand Michael R. . 10 Hayakawa Yoichi . . stop_ _Journal_abbreviation 'Curr. Biol.' _Journal_volume 19 _Journal_issue 9 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 779 _Page_last 785 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'insect chemokine' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'insect chemokine' $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 'insect chemokine' _Molecular_mass 3545.022 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 32 _Mol_residue_sequence ; SVQILRCPDGMQMLRSGQCV ATTEPPFDPDSY ; loop_ _Residue_seq_code _Residue_label 1 SER 2 VAL 3 GLN 4 ILE 5 LEU 6 ARG 7 CYS 8 PRO 9 ASP 10 GLY 11 MET 12 GLN 13 MET 14 LEU 15 ARG 16 SER 17 GLY 18 GLN 19 CYS 20 VAL 21 ALA 22 THR 23 THR 24 GLU 25 PRO 26 PRO 27 PHE 28 ASP 29 PRO 30 ASP 31 SER 32 TYR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-31 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 2RPS "Solution Structure Of A Novel Insect Chemokine Isolated From Integument" 96.88 32 100.00 100.00 5.00e-13 DBJ BAH03491 "chemokine [Mythimna separata]" 100.00 52 100.00 100.00 1.10e-14 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 'northern armyworm' 271217 Eukaryota Metazoa Mythimna separata 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity . mM 1 3 'natural abundance' DSS 10 uM . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity . mM 1 3 [U-15N] DSS 10 uM . . 'natural abundance' 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_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'data analysis' 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_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer JEOL _Model ECA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 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_ save_3D_HNHA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _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 'ionic strength' 0 . M pH 5.1 . 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 . 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-15N HSQC' '2D 1H-1H TOCSY' '3D 1H-15N TOCSY' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'insect chemokine' _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 VAL HA H 4.179 0.001 1 2 2 2 VAL HB H 2.048 0.004 1 3 2 2 VAL HG1 H 0.938 0.001 2 4 2 2 VAL H H 8.595 0.001 1 5 2 2 VAL N N 120.754 0.000 1 6 3 3 GLN HA H 4.362 0.006 1 7 3 3 GLN HB2 H 1.970 0.004 2 8 3 3 GLN HE21 H 7.554 0.001 2 9 3 3 GLN HE22 H 6.909 0.002 2 10 3 3 GLN HG2 H 2.317 0.004 2 11 3 3 GLN H H 8.580 0.002 1 12 3 3 GLN N N 125.486 0.027 1 13 3 3 GLN NE2 N 112.791 0.005 1 14 4 4 ILE HA H 4.139 0.001 1 15 4 4 ILE HB H 1.828 0.001 1 16 4 4 ILE HD1 H 0.842 0.005 1 17 4 4 ILE HG12 H 1.175 0.001 2 18 4 4 ILE HG13 H 1.456 0.001 2 19 4 4 ILE HG2 H 0.897 0.001 1 20 4 4 ILE H H 8.387 0.002 1 21 4 4 ILE N N 124.242 0.003 1 22 5 5 LEU HA H 4.412 0.003 1 23 5 5 LEU HB2 H 1.618 0.010 2 24 5 5 LEU HD1 H 0.878 0.050 2 25 5 5 LEU HD2 H 0.858 0.000 2 26 5 5 LEU HG H 1.578 0.002 1 27 5 5 LEU H H 8.417 0.003 1 28 5 5 LEU N N 127.219 0.020 1 29 6 6 ARG HA H 4.461 0.000 1 30 6 6 ARG HB2 H 1.716 0.007 2 31 6 6 ARG HB3 H 1.838 0.005 2 32 6 6 ARG HD2 H 3.177 0.001 2 33 6 6 ARG HE H 7.182 0.003 1 34 6 6 ARG HG2 H 1.595 0.007 2 35 6 6 ARG H H 8.167 0.005 1 36 6 6 ARG N N 120.754 0.009 1 37 6 6 ARG NE N 124.760 0.000 1 38 7 7 CYS HA H 5.037 0.005 1 39 7 7 CYS HB2 H 2.865 0.001 2 40 7 7 CYS HB3 H 2.545 0.000 2 41 7 7 CYS H H 8.757 0.004 1 42 7 7 CYS N N 120.534 0.003 1 43 9 9 ASP HA H 4.381 0.007 1 44 9 9 ASP HB2 H 2.604 0.020 2 45 9 9 ASP H H 8.409 0.014 1 46 9 9 ASP N N 119.426 0.022 1 47 10 10 GLY HA2 H 4.217 0.003 2 48 10 10 GLY HA3 H 3.708 0.002 2 49 10 10 GLY H H 8.819 0.004 1 50 10 10 GLY N N 111.112 0.017 1 51 11 11 MET HA H 4.984 0.007 1 52 11 11 MET HB2 H 1.798 0.000 2 53 11 11 MET HB3 H 2.023 0.000 2 54 11 11 MET HE H 2.024 0.000 1 55 11 11 MET HG2 H 2.437 0.002 2 56 11 11 MET HG3 H 2.097 0.000 2 57 11 11 MET H H 7.990 0.006 1 58 11 11 MET N N 118.125 0.001 1 59 12 12 GLN HA H 4.616 0.000 1 60 12 12 GLN HB2 H 1.919 0.002 2 61 12 12 GLN HE21 H 7.367 0.000 2 62 12 12 GLN HE22 H 6.899 0.000 2 63 12 12 GLN HG2 H 2.186 0.005 2 64 12 12 GLN H H 9.125 0.004 1 65 12 12 GLN N N 119.055 0.015 1 66 12 12 GLN NE2 N 112.374 0.000 1 67 13 13 MET HA H 4.798 0.001 1 68 13 13 MET HB2 H 2.011 0.000 2 69 13 13 MET HB3 H 2.245 0.002 2 70 13 13 MET HE H 2.001 0.000 1 71 13 13 MET HG2 H 2.676 0.005 2 72 13 13 MET H H 8.704 0.003 1 73 13 13 MET N N 123.762 0.014 1 74 14 14 LEU HA H 4.627 0.006 1 75 14 14 LEU HB2 H 1.917 0.006 2 76 14 14 LEU HD1 H 0.822 0.004 2 77 14 14 LEU HG H 1.767 0.003 1 78 14 14 LEU H H 8.823 0.002 1 79 14 14 LEU N N 127.679 0.009 1 80 15 15 ARG HA H 4.067 0.007 1 81 15 15 ARG HB2 H 1.858 0.002 2 82 15 15 ARG HD2 H 3.204 0.003 2 83 15 15 ARG HE H 7.260 0.005 1 84 15 15 ARG HG2 H 1.698 0.004 2 85 15 15 ARG H H 8.958 0.022 1 86 15 15 ARG N N 122.063 0.006 1 87 15 15 ARG NE N 124.364 0.000 1 88 16 16 SER HA H 4.270 0.001 1 89 16 16 SER HB2 H 4.089 0.001 2 90 16 16 SER HB3 H 3.882 0.002 2 91 16 16 SER H H 7.751 0.001 1 92 16 16 SER N N 110.846 0.017 1 93 17 17 GLY HA2 H 4.368 0.008 2 94 17 17 GLY HA3 H 3.797 0.002 2 95 17 17 GLY H H 8.272 0.004 1 96 17 17 GLY N N 110.828 0.031 1 97 18 18 GLN HA H 4.341 0.005 1 98 18 18 GLN HB2 H 1.962 0.002 2 99 18 18 GLN HB3 H 1.806 0.001 2 100 18 18 GLN HE21 H 7.579 0.002 2 101 18 18 GLN HE22 H 6.893 0.001 2 102 18 18 GLN HG2 H 2.303 0.000 2 103 18 18 GLN H H 7.357 0.004 1 104 18 18 GLN N N 118.617 0.021 1 105 18 18 GLN NE2 N 112.732 0.038 1 106 19 19 CYS HA H 5.386 0.005 1 107 19 19 CYS HB2 H 2.954 0.004 2 108 19 19 CYS HB3 H 2.817 0.002 2 109 19 19 CYS H H 8.669 0.003 1 110 19 19 CYS N N 121.417 0.006 1 111 20 20 VAL HA H 4.663 0.006 1 112 20 20 VAL HB H 2.176 0.001 1 113 20 20 VAL HG1 H 0.913 0.000 2 114 20 20 VAL HG2 H 0.876 0.000 2 115 20 20 VAL H H 9.182 0.003 1 116 20 20 VAL N N 119.068 0.016 1 117 21 21 ALA HA H 4.593 0.006 1 118 21 21 ALA HB H 1.453 0.000 1 119 21 21 ALA H H 8.789 0.013 1 120 21 21 ALA N N 126.246 0.025 1 121 22 22 THR HA H 4.390 0.009 1 122 22 22 THR HB H 4.196 0.005 1 123 22 22 THR HG2 H 1.140 0.001 1 124 22 22 THR H H 8.262 0.005 1 125 22 22 THR N N 115.107 0.020 1 126 23 23 THR HA H 4.366 0.001 1 127 23 23 THR HB H 4.271 0.013 1 128 23 23 THR HG2 H 1.184 0.004 1 129 23 23 THR H H 8.109 0.011 1 130 23 23 THR N N 115.710 0.064 1 131 24 24 GLU HA H 4.662 0.003 1 132 24 24 GLU HB2 H 2.077 0.004 2 133 24 24 GLU HB3 H 1.879 0.009 2 134 24 24 GLU HG2 H 2.364 0.050 2 135 24 24 GLU H H 8.279 0.026 1 136 24 24 GLU N N 124.041 0.009 1 137 27 27 PHE HA H 4.557 0.005 1 138 27 27 PHE HB2 H 3.101 0.006 2 139 27 27 PHE HB3 H 2.990 0.000 2 140 27 27 PHE HD1 H 7.219 0.000 3 141 27 27 PHE HE1 H 7.313 0.000 3 142 27 27 PHE H H 8.287 0.014 1 143 27 27 PHE HZ H 7.274 0.000 1 144 27 27 PHE N N 120.748 0.000 1 145 28 28 ASP HB2 H 2.821 0.001 2 146 28 28 ASP HB3 H 2.546 0.002 2 147 28 28 ASP H H 8.352 0.005 1 148 28 28 ASP N N 124.041 0.007 1 149 30 30 ASP HA H 4.649 0.000 1 150 30 30 ASP HB2 H 2.806 0.003 2 151 30 30 ASP HB3 H 2.705 0.002 2 152 30 30 ASP H H 8.267 0.004 1 153 30 30 ASP N N 118.244 0.001 1 154 31 31 SER HA H 4.374 0.003 1 155 31 31 SER HB2 H 3.773 0.002 2 156 31 31 SER H H 7.828 0.030 1 157 31 31 SER N N 115.431 0.001 1 158 32 32 TYR HA H 4.392 0.000 1 159 32 32 TYR HB2 H 3.068 0.000 2 160 32 32 TYR HB3 H 2.902 0.000 2 161 32 32 TYR HD1 H 7.103 0.002 3 162 32 32 TYR HE1 H 6.799 0.000 3 163 32 32 TYR H H 7.694 0.020 1 164 32 32 TYR N N 126.186 0.000 1 stop_ save_