data_6085 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of hybrid white striped bass hepcidin ; _BMRB_accession_number 6085 _BMRB_flat_file_name bmr6085.str _Entry_type original _Submission_date 2004-01-28 _Accession_date 2004-01-29 _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 Babon Jeff . . 2 Singh Satenda . . 3 Westerman Mark . . 4 Pennington Mike . . 5 Norton Raymond . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 107 "13C chemical shifts" 59 "15N chemical shifts" 9 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-02-15 original BMRB . stop_ _Original_release_date 2004-01-29 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Bass hepcidin: Synthesis, solution structure, antimicrobial activities and synergism, and in vivo hepatic response to bacterial infections ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15546886 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lauth X. . . 2 Babon Jeff J. . 3 Stannard J. A. . 4 Singh Satenda . . 5 Nizet V. . . 6 Carlberg J. M. . 7 Ostland V. E. . 8 Pennington M. W. . 9 Norton R. S. . 10 Westerman Mark E. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 280 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 9272 _Page_last 9282 _Year 2005 _Details . save_ ################################## # Molecular system description # ################################## save_system_hepcidin _Saveframe_category molecular_system _Mol_system_name hepcidin _Abbreviation_common hepcidin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label hepcidin $hepcidin stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function antimicrobial 'involved in iron uptake regulation (by homology)' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_hepcidin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common hepcidin _Abbreviation_common hepcidin _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 21 _Mol_residue_sequence ; GCRFCCNCCPNMSGCGVCCR F ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 CYS 3 ARG 4 PHE 5 CYS 6 CYS 7 ASN 8 CYS 9 CYS 10 PRO 11 ASN 12 MET 13 SER 14 GLY 15 CYS 16 GLY 17 VAL 18 CYS 19 CYS 20 ARG 21 PHE stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 1S6W 'Solution Structure Of Hybrid White Striped Bass Hepcidin' 100.00 21 100.00 100.00 1.81e-02 GenBank AAM28439 'hepcidin precursor [Morone chrysops]' 100.00 85 100.00 100.00 9.84e-04 GenBank AAM28440 'hepcidin precursor [Morone chrysops]' 100.00 85 100.00 100.00 9.84e-04 GenBank AAZ85124 'hepcidin precursor [Dicentrarchus labrax]' 100.00 85 100.00 100.00 9.84e-04 SWISS-PROT P82951 'Hepcidin precursor' 100.00 85 100.00 100.00 9.84e-04 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $hepcidin 'hybrid white striped bass' 45352 Eukaryota Metazoa Morone 'chrysops x saxatilis' 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 _Details $hepcidin 'chemical synthesis' . . . . . ; peptide synthesis, chromatographically equivalent to the peptide isolated from gill extracts. ; 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 $hepcidin . mM 3 4 . stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . _Details . save_ save_xeasy _Saveframe_category software _Name xeasy _Version . _Details . save_ save_nmrpipe _Saveframe_category software _Name nmrpipe _Version . _Details . save_ save_x-plor-NIH _Saveframe_category software _Name x-plor-NIH _Version . _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H TOCSY' _Sample_label . save_ save_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H NOESY' _Sample_label . save_ save_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label . save_ save_E-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name E-COSY _Sample_label . save_ save_15N-1H_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-1H HSQC' _Sample_label . save_ save_13C-1H_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-1H HSQC' _Sample_label . save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 0 mM pH 4.7 0.3 n/a temperature 298 1 K stop_ save_ save_condition_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.01 0.005 mM pH 4.3 0.1 n/a temperature 298 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '1H-1H TOCSY' '1H-1H NOESY' DQF-COSY E-COSY '15N-1H HSQC' '13C-1H HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name hepcidin _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 . 1 GLY HA2 H 3.91 0.02 2 2 . 1 GLY HA3 H 3.85 0.02 2 3 . 1 GLY CA C 43.1 0.05 1 4 . 2 CYS H H 8.91 0.02 1 5 . 2 CYS HA H 5.58 0.02 1 6 . 2 CYS HB2 H 3.04 0.02 2 7 . 2 CYS HB3 H 2.69 0.02 2 8 . 2 CYS CA C 56.0 0.05 1 9 . 2 CYS CB C 47.0 0.05 1 10 . 3 ARG H H 8.65 0.02 1 11 . 3 ARG HA H 4.68 0.02 1 12 . 3 ARG HB2 H 1.79 0.02 2 13 . 3 ARG HB3 H 1.75 0.02 2 14 . 3 ARG HG2 H 1.61 0.02 2 15 . 3 ARG HG3 H 1.29 0.02 2 16 . 3 ARG HD2 H 2.91 0.02 2 17 . 3 ARG HD3 H 2.99 0.02 2 18 . 3 ARG HE H 6.93 0.02 1 19 . 3 ARG CA C 54.7 0.05 1 20 . 3 ARG CB C 33.3 0.05 1 21 . 3 ARG CG C 26.3 0.05 1 22 . 3 ARG CD C 43.4 0.05 1 23 . 3 ARG N N 120.7 0.05 1 24 . 4 PHE H H 8.83 0.02 1 25 . 4 PHE HA H 4.94 0.02 1 26 . 4 PHE HB2 H 3.04 0.02 2 27 . 4 PHE HB3 H 2.93 0.02 2 28 . 4 PHE HD1 H 7.08 0.02 1 29 . 4 PHE HD2 H 7.08 0.02 1 30 . 4 PHE HE1 H 7.28 0.02 1 31 . 4 PHE HE2 H 7.28 0.02 1 32 . 4 PHE HZ H 7.21 0.02 1 33 . 4 PHE CA C 57.3 0.05 1 34 . 4 PHE CB C 39.6 0.05 1 35 . 4 PHE CD1 C 131.8 0.05 1 36 . 4 PHE CD2 C 131.8 0.05 1 37 . 4 PHE CE1 C 131.0 0.05 1 38 . 4 PHE CE2 C 131.0 0.05 1 39 . 4 PHE CZ C 130.0 0.05 1 40 . 5 CYS H H 8.81 0.02 1 41 . 5 CYS HA H 4.79 0.02 1 42 . 5 CYS HB2 H 3.53 0.02 2 43 . 5 CYS HB3 H 3.16 0.02 2 44 . 5 CYS CA C 53.9 0.05 1 45 . 5 CYS CB C 41.5 0.05 1 46 . 6 CYS H H 8.80 0.02 1 47 . 6 CYS HA H 5.10 0.02 1 48 . 6 CYS HB2 H 2.77 0.02 2 49 . 6 CYS HB3 H 3.03 0.02 2 50 . 6 CYS CA C 55.2 0.05 1 51 . 6 CYS CB C 46.5 0.05 1 52 . 7 ASN H H 8.79 0.02 1 53 . 7 ASN HA H 4.51 0.02 1 54 . 7 ASN HB2 H 2.78 0.02 2 55 . 7 ASN HB3 H 3.01 0.02 2 56 . 7 ASN CA C 54.8 0.05 1 57 . 7 ASN CB C 37.2 0.05 1 58 . 8 CYS H H 8.00 0.02 1 59 . 8 CYS HA H 5.10 0.02 1 60 . 8 CYS HB2 H 3.29 0.02 1 61 . 8 CYS HB3 H 3.29 0.02 1 62 . 8 CYS CA C 56.8 0.05 1 63 . 8 CYS CB C 42.6 0.05 1 64 . 9 CYS H H 8.82 0.02 1 65 . 9 CYS HA H 5.04 0.02 1 66 . 9 CYS HB2 H 3.25 0.02 2 67 . 9 CYS HB3 H 3.04 0.02 2 68 . 9 CYS CA C 55.1 0.05 1 69 . 9 CYS CB C 41.3 0.05 1 70 . 10 PRO HA H 4.23 0.02 1 71 . 10 PRO HB2 H 2.25 0.02 2 72 . 10 PRO HB3 H 1.80 0.02 2 73 . 10 PRO HG2 H 1.92 0.02 2 74 . 10 PRO HG3 H 1.96 0.02 2 75 . 10 PRO HD2 H 3.73 0.02 1 76 . 10 PRO HD3 H 3.73 0.02 1 77 . 10 PRO CA C 63.6 0.05 1 78 . 10 PRO CB C 31.7 0.05 1 79 . 10 PRO CG C 27.4 0.05 1 80 . 10 PRO CD C 50.9 0.05 1 81 . 11 ASN H H 8.83 0.02 1 82 . 11 ASN HA H 4.32 0.02 1 83 . 11 ASN HB2 H 2.92 0.02 2 84 . 11 ASN HB3 H 3.02 0.02 2 85 . 11 ASN CA C 54.5 0.05 1 86 . 11 ASN CB C 39.5 0.05 1 87 . 12 MET H H 7.59 0.02 1 88 . 12 MET HA H 4.50 0.02 1 89 . 12 MET HB2 H 2.02 0.02 2 90 . 12 MET HB3 H 1.79 0.02 2 91 . 12 MET HG2 H 2.37 0.02 2 92 . 12 MET HG3 H 2.43 0.02 2 93 . 12 MET HE H 2.00 0.02 1 94 . 12 MET CA C 55.6 0.05 1 95 . 12 MET CB C 34.8 0.05 1 96 . 12 MET CG C 32.0 0.05 1 97 . 12 MET CE C 17.4 0.05 1 98 . 12 MET N N 119.0 0.05 1 99 . 13 SER H H 8.70 0.02 1 100 . 13 SER HA H 4.65 0.02 1 101 . 13 SER HB2 H 3.86 0.02 2 102 . 13 SER HB3 H 3.81 0.02 2 103 . 13 SER CA C 57.7 0.05 1 104 . 13 SER CB C 63.2 0.05 1 105 . 13 SER N N 121.2 0.05 1 106 . 14 GLY H H 8.29 0.02 1 107 . 14 GLY HA2 H 4.16 0.02 2 108 . 14 GLY HA3 H 4.02 0.02 2 109 . 14 GLY CA C 44.3 0.05 1 110 . 14 GLY N N 111.4 0.05 1 111 . 15 CYS H H 8.66 0.02 1 112 . 15 CYS HA H 5.37 0.02 1 113 . 15 CYS HB2 H 2.72 0.02 2 114 . 15 CYS HB3 H 3.13 0.02 2 115 . 15 CYS CA C 55.3 0.05 1 116 . 15 CYS CB C 46.8 0.05 1 117 . 15 CYS N N 120.1 0.05 1 118 . 16 GLY H H 8.32 0.02 1 119 . 16 GLY HA2 H 2.72 0.02 2 120 . 16 GLY HA3 H 3.13 0.02 2 121 . 16 GLY CA C 45.3 0.05 1 122 . 16 GLY N N 111.9 0.05 1 123 . 17 VAL H H 8.52 0.02 1 124 . 17 VAL HA H 4.35 0.02 1 125 . 17 VAL HB H 1.94 0.02 1 126 . 17 VAL HG1 H 1.05 0.02 2 127 . 17 VAL HG2 H 0.90 0.02 2 128 . 17 VAL CA C 63.0 0.05 1 129 . 17 VAL CB C 32.3 0.05 1 130 . 17 VAL CG1 C 22.4 0.05 2 131 . 17 VAL CG2 C 22.6 0.05 2 132 . 17 VAL N N 120.7 0.05 1 133 . 18 CYS H H 9.25 0.02 1 134 . 18 CYS HA H 5.11 0.02 1 135 . 18 CYS HB2 H 3.11 0.02 2 136 . 18 CYS HB3 H 2.85 0.02 2 137 . 18 CYS CA C 53.7 0.05 1 138 . 18 CYS CB C 40.4 0.05 1 139 . 18 CYS N N 127.2 0.05 1 140 . 19 CYS H H 9.30 0.02 1 141 . 19 CYS HA H 5.42 0.02 1 142 . 19 CYS HB2 H 3.08 0.02 2 143 . 19 CYS HB3 H 2.99 0.02 2 144 . 19 CYS CA C 55.5 0.05 1 145 . 19 CYS CB C 39.5 0.05 1 146 . 19 CYS N N 128.3 0.05 1 147 . 20 ARG H H 7.56 0.02 1 148 . 20 ARG HA H 4.56 0.02 1 149 . 20 ARG HB2 H 1.59 0.02 2 150 . 20 ARG HB3 H 1.77 0.02 2 151 . 20 ARG HG2 H 1.44 0.02 1 152 . 20 ARG HG3 H 1.44 0.02 1 153 . 20 ARG HD2 H 3.11 0.02 1 154 . 20 ARG HD3 H 3.11 0.02 1 155 . 20 ARG HE H 7.19 0.02 1 156 . 20 ARG CA C 55.1 0.05 1 157 . 20 ARG CB C 31.5 0.05 1 158 . 20 ARG CG C 26.7 0.05 1 159 . 20 ARG CD C 46.7 0.05 1 160 . 21 PHE H H 8.06 0.02 1 161 . 21 PHE HA H 4.43 0.02 1 162 . 21 PHE HB2 H 2.75 0.02 2 163 . 21 PHE HB3 H 3.26 0.02 2 164 . 21 PHE HD1 H 7.27 0.02 1 165 . 21 PHE HD2 H 7.27 0.02 1 166 . 21 PHE HE1 H 7.31 0.02 1 167 . 21 PHE HE2 H 7.31 0.02 1 168 . 21 PHE HZ H 7.27 0.02 1 169 . 21 PHE CA C 59.5 0.05 1 170 . 21 PHE CB C 41.0 0.05 1 171 . 21 PHE CD1 C 129.4 0.05 1 172 . 21 PHE CD2 C 129.4 0.05 1 173 . 21 PHE CE1 C 131.3 0.05 4 174 . 21 PHE CE2 C 131.3 0.05 4 175 . 21 PHE CZ C 132.0 0.05 4 stop_ loop_ _Atom_shift_assign_ID_ambiguity 173,174,175 stop_ save_