data_2804 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of Endothelin-3 Determined Using NMR Spectroscopy ; _BMRB_accession_number 2804 _BMRB_flat_file_name bmr2804.str _Entry_type update _Submission_date 1995-07-31 _Accession_date 1996-03-25 _Entry_origination BMRB _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 Mills Robyn G. . 2 O'Donoghue Sean I. . 3 Smith Ross . . 4 King Glenn F. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 129 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-17 revision BMRB 'Complete natural source information' 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Mills, Robyn G., O'Donoghue, Sean I., Smith, Ross, King, Glenn F., "Solution Structure of Endothelin-3 Determined Using NMR Spectroscopy," Biochemistry 31 (24), 5640-5645 (1992). ; _Citation_title 'Solution Structure of Endothelin-3 Determined Using NMR Spectroscopy' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mills Robyn G. . 2 O'Donoghue Sean I. . 3 Smith Ross . . 4 King Glenn F. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 31 _Journal_issue 24 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5640 _Page_last 5645 _Year 1992 _Details . save_ ################################## # Molecular system description # ################################## save_system_endothelin-3 _Saveframe_category molecular_system _Mol_system_name endothelin-3 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label endothelin-3 $endothelin-3 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_endothelin-3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common endothelin-3 _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 21 _Mol_residue_sequence ; CTCFTYKDKECVYYCHLDII W ; loop_ _Residue_seq_code _Residue_label 1 CYS 2 THR 3 CYS 4 PHE 5 THR 6 TYR 7 LYS 8 ASP 9 LYS 10 GLU 11 CYS 12 VAL 13 TYR 14 TYR 15 CYS 16 HIS 17 LEU 18 ASP 19 ILE 20 ILE 21 TRP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-19 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 BMRB 1046 endothelin-3 100.00 21 100.00 100.00 2.92e-05 DBJ BAC33211 "unnamed protein product [Mus musculus]" 100.00 214 100.00 100.00 3.50e-09 DBJ BAC33915 "unnamed protein product [Mus musculus]" 100.00 214 100.00 100.00 3.50e-09 DBJ BAC37561 "unnamed protein product [Mus musculus]" 100.00 214 100.00 100.00 3.50e-09 DBJ BAD07479 "preproendothelin-3 [Canis lupus familiaris]" 100.00 198 100.00 100.00 3.11e-09 DBJ BAF62297 "endothelin 3 [Sus scrofa]" 100.00 204 100.00 100.00 3.23e-09 EMBL CAA36252 "prepro-endothelin 3 [Homo sapiens]" 100.00 224 100.00 100.00 1.46e-08 EMBL CAB59224 "endothelin-3 [Oryctolagus cuniculus]" 100.00 108 100.00 100.00 4.97e-09 EMBL CAN13224 "endothelin 3 [Sus scrofa]" 100.00 204 100.00 100.00 3.23e-09 GB AAA52341 "endothelin-1, partial [Homo sapiens]" 100.00 51 100.00 100.00 1.50e-06 GB AAA52405 "endothelin 3 precursor [Homo sapiens]" 100.00 238 100.00 100.00 1.14e-08 GB AAB22502 "preproendothelin-3 [Rattus sp.]" 100.00 167 100.00 100.00 1.30e-08 GB AAB60509 "prepro-endothelin-3 [Mus musculus]" 100.00 214 100.00 100.00 3.50e-09 GB AAH08876 "Endothelin 3 [Homo sapiens]" 100.00 238 100.00 100.00 1.14e-08 REF NP_001002942 "endothelin-3 precursor [Canis lupus familiaris]" 100.00 198 100.00 100.00 3.11e-09 REF NP_001071118 "endothelin-3 precursor [Rattus norvegicus]" 100.00 167 100.00 100.00 1.30e-08 REF NP_001092052 "endothelin-3 precursor [Sus scrofa]" 100.00 204 100.00 100.00 3.23e-09 REF NP_001267620 "endothelin-3 precursor [Ovis aries]" 100.00 212 100.00 100.00 6.88e-09 REF NP_001289384 "endothelin-3 isoform 4 preproprotein [Homo sapiens]" 100.00 198 100.00 100.00 1.12e-08 SP A5A752 "RecName: Full=Endothelin-3; Short=ET-3; AltName: Full=Preproendothelin-3; Short=PPET3; Flags: Precursor" 100.00 204 100.00 100.00 3.23e-09 SP P13207 "RecName: Full=Endothelin-3; Short=ET-3; AltName: Full=Preproendothelin-3; Short=PPET3; Flags: Precursor" 100.00 167 100.00 100.00 1.30e-08 SP P14138 "RecName: Full=Endothelin-3; Short=ET-3; AltName: Full=Preproendothelin-3; Short=PPET3; Flags: Precursor" 100.00 238 100.00 100.00 1.14e-08 SP P19998 "RecName: Full=Endothelin-3; Short=ET-3; AltName: Full=Preproendothelin-3; Short=PPET3; Flags: Precursor" 100.00 114 100.00 100.00 4.97e-09 SP P48299 "RecName: Full=Endothelin-3; Short=ET-3; AltName: Full=Preproendothelin-3; Short=PPET3; Flags: Precursor" 100.00 214 100.00 100.00 3.50e-09 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $endothelin-3 Human 9606 Eukaryota Metazoa Homo sapiens 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 $endothelin-3 'not available' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _Saveframe_category NMR_spectrometer _Manufacturer unknown _Model unknown _Field_strength 0 _Details 'spectrometer information not available' save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_one save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.6 . na temperature 303 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _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_citation_label _Correction_value_citation_label TSP H . . ppm 0 . . . . . $entry_citation $entry_citation 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_chemical_shift_assignment_data_set_one _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_condition_set_one _Chem_shift_reference_set_label $chem_shift_reference_par_set_one _Mol_system_component_name endothelin-3 _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 CYS HA H 4.42 . 1 2 . 1 CYS HB2 H 3.36 . 2 3 . 1 CYS HB3 H 3.25 . 2 4 . 2 THR H H 8.77 . 1 5 . 2 THR HA H 4.52 . 1 6 . 2 THR HB H 4.07 . 1 7 . 2 THR HG2 H 1.09 . 1 8 . 3 CYS H H 8.34 . 1 9 . 3 CYS HA H 4.07 . 1 10 . 3 CYS HB2 H 3.05 . 2 11 . 3 CYS HB3 H 2.62 . 2 12 . 4 PHE H H 8.65 . 1 13 . 4 PHE HA H 4.57 . 1 14 . 4 PHE HB2 H 3.05 . 2 15 . 4 PHE HB3 H 2.98 . 2 16 . 4 PHE HD1 H 7.22 . 1 17 . 4 PHE HD2 H 7.22 . 1 18 . 4 PHE HE1 H 7.32 . 1 19 . 4 PHE HE2 H 7.32 . 1 20 . 4 PHE HZ H 7.27 . 1 21 . 5 THR H H 7.78 . 1 22 . 5 THR HA H 4.36 . 1 23 . 5 THR HB H 4.1 . 1 24 . 5 THR HG2 H 1.07 . 1 25 . 6 TYR H H 8.11 . 1 26 . 6 TYR HA H 4.55 . 1 27 . 6 TYR HB2 H 2.93 . 1 28 . 6 TYR HB3 H 2.93 . 1 29 . 6 TYR HD1 H 7.02 . 1 30 . 6 TYR HD2 H 7.02 . 1 31 . 6 TYR HE1 H 6.76 . 1 32 . 6 TYR HE2 H 6.76 . 1 33 . 7 LYS H H 8.13 . 1 34 . 7 LYS HA H 4.18 . 1 35 . 7 LYS HB2 H 1.8 . 2 36 . 7 LYS HB3 H 1.64 . 2 37 . 7 LYS HG2 H 1.2 . 1 38 . 7 LYS HG3 H 1.2 . 1 39 . 7 LYS HD2 H 1.62 . 1 40 . 7 LYS HD3 H 1.62 . 1 41 . 7 LYS HE2 H 2.92 . 1 42 . 7 LYS HE3 H 2.92 . 1 43 . 8 ASP H H 8.39 . 1 44 . 8 ASP HA H 4.6 . 1 45 . 8 ASP HB2 H 3.05 . 2 46 . 8 ASP HB3 H 2.84 . 2 47 . 9 LYS H H 8.42 . 1 48 . 9 LYS HA H 4 . 1 49 . 9 LYS HB2 H 1.87 . 1 50 . 9 LYS HB3 H 1.87 . 1 51 . 9 LYS HG2 H 1.46 . 2 52 . 9 LYS HG3 H 1.4 . 2 53 . 9 LYS HD2 H 1.65 . 1 54 . 9 LYS HD3 H 1.65 . 1 55 . 9 LYS HE2 H 2.95 . 1 56 . 9 LYS HE3 H 2.95 . 1 57 . 10 GLU H H 8.19 . 1 58 . 10 GLU HA H 4.35 . 1 59 . 10 GLU HB2 H 2.16 . 2 60 . 10 GLU HB3 H 2.09 . 2 61 . 10 GLU HG2 H 2.5 . 1 62 . 10 GLU HG3 H 2.5 . 1 63 . 11 CYS H H 8.02 . 1 64 . 11 CYS HA H 4.26 . 1 65 . 11 CYS HB2 H 3.01 . 1 66 . 11 CYS HB3 H 3.01 . 1 67 . 12 VAL H H 8.01 . 1 68 . 12 VAL HA H 3.74 . 1 69 . 12 VAL HB H 1.97 . 1 70 . 12 VAL HG1 H .86 . 1 71 . 12 VAL HG2 H .86 . 1 72 . 13 TYR H H 7.77 . 1 73 . 13 TYR HA H 4.44 . 1 74 . 13 TYR HB2 H 2.96 . 1 75 . 13 TYR HB3 H 2.96 . 1 76 . 13 TYR HD1 H 6.93 . 1 77 . 13 TYR HD2 H 6.93 . 1 78 . 13 TYR HE1 H 6.75 . 1 79 . 13 TYR HE2 H 6.75 . 1 80 . 14 TYR H H 8.25 . 1 81 . 14 TYR HA H 4.35 . 1 82 . 14 TYR HB2 H 3.05 . 2 83 . 14 TYR HB3 H 2.98 . 2 84 . 14 TYR HD1 H 7.1 . 1 85 . 14 TYR HD2 H 7.1 . 1 86 . 14 TYR HE1 H 6.8 . 1 87 . 14 TYR HE2 H 6.8 . 1 88 . 15 CYS H H 8.32 . 1 89 . 15 CYS HA H 4.63 . 1 90 . 15 CYS HB2 H 3.2 . 2 91 . 15 CYS HB3 H 2.96 . 2 92 . 16 HIS H H 8.09 . 1 93 . 16 HIS HA H 4.54 . 1 94 . 16 HIS HB2 H 3.3 . 2 95 . 16 HIS HB3 H 3.23 . 2 96 . 16 HIS HE1 H 8.51 . 1 97 . 17 LEU H H 8.01 . 1 98 . 17 LEU HA H 4.3 . 1 99 . 17 LEU HB2 H 1.58 . 2 100 . 17 LEU HB3 H 1.53 . 2 101 . 17 LEU HG H 1.49 . 1 102 . 17 LEU HD1 H .81 . 1 103 . 17 LEU HD2 H .81 . 1 104 . 18 ASP H H 8.37 . 1 105 . 18 ASP HA H 4.65 . 1 106 . 18 ASP HB2 H 2.87 . 2 107 . 18 ASP HB3 H 2.73 . 2 108 . 19 ILE H H 7.78 . 1 109 . 19 ILE HA H 4.05 . 1 110 . 19 ILE HB H 1.63 . 1 111 . 19 ILE HG12 H 1.26 . 2 112 . 19 ILE HG13 H .98 . 2 113 . 19 ILE HG2 H .52 . 1 114 . 19 ILE HD1 H .7 . 1 115 . 20 ILE H H 7.93 . 1 116 . 20 ILE HA H 4.13 . 1 117 . 20 ILE HB H 1.75 . 1 118 . 20 ILE HG12 H 1.35 . 2 119 . 20 ILE HG13 H 1.06 . 2 120 . 20 ILE HD1 H .75 . 1 121 . 21 TRP H H 8.05 . 1 122 . 21 TRP HA H 4.66 . 1 123 . 21 TRP HB2 H 3.33 . 2 124 . 21 TRP HB3 H 3.18 . 2 125 . 21 TRP HE1 H 10 . 1 126 . 21 TRP HE3 H 7.61 . 1 127 . 21 TRP HZ2 H 7.42 . 1 128 . 21 TRP HZ3 H 7.1 . 1 129 . 21 TRP HH2 H 7.17 . 1 stop_ save_