data_6070 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of Endothelin-1 with its C-terminal Folding ; _BMRB_accession_number 6070 _BMRB_flat_file_name bmr6070.str _Entry_type original _Submission_date 2003-01-08 _Accession_date 2003-01-09 _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 Takashima Hiroyuki . . 2 Mimura Norio . . 3 Ohkubo Tadayasu . . 4 Yoshida Takuya . . 5 Tamaoki Haruhiko . . 6 Kobayashi Yuji . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 117 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-04-09 original BMRB . stop_ _Original_release_date 2004-01-09 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Distributed Computing and NMR Constraint-Based High-Resolution Structure Determination, Applied for Bioactive Peptide Endothelin-1 to Determine C-terminal Folding ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15070353 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Takashima Hiroyuki . . 2 Mimura Norio . . 3 Ohkubo Tadayasu . . 4 Yoshida Takuya . . 5 Tamaoki Haruhiko . . 6 Kobayashi Yuji . . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_volume 124 _Journal_issue 14 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4504 _Page_last 4505 _Year 2004 _Details . loop_ _Keyword a-helix 'c-terminal folding' 'cardiovascular bioactive peptide' endothelin 'g-protein coupled-receptor ligand' stop_ save_ ################################## # Molecular system description # ################################## save_system_ET-1 _Saveframe_category molecular_system _Mol_system_name Endothelin-1 _Abbreviation_common ET-1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label ET-1 $ET-1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function 'vasoconstricted peptide' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_ET-1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Endothelin-1 _Abbreviation_common ET-1 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 21 _Mol_residue_sequence ; CSCSSLMDKECVYFCHLDII W ; loop_ _Residue_seq_code _Residue_label 1 CYS 2 SER 3 CYS 4 SER 5 SER 6 LEU 7 MET 8 ASP 9 LYS 10 GLU 11 CYS 12 VAL 13 TYR 14 PHE 15 CYS 16 HIS 17 LEU 18 ASP 19 ILE 20 ILE 21 TRP 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 BMRB 1728 endothelin 100.00 21 100.00 100.00 1.72e-03 BMRB 1867 endothelin 100.00 21 100.00 100.00 1.72e-03 BMRB 193 endothelin 100.00 21 100.00 100.00 1.72e-03 BMRB 194 endothelin 100.00 21 100.00 100.00 1.72e-03 BMRB 2262 endothelin 100.00 21 100.00 100.00 1.72e-03 BMRB 2263 endothelin 100.00 21 100.00 100.00 1.72e-03 PDB 1EDN 'Human Endothelin-1' 100.00 21 100.00 100.00 1.72e-03 PDB 1EDP 'Conformational Isomerism Of Endothelin In Acidic Aqueous Media: A Quantitative Noesy Analysis' 80.95 17 100.00 100.00 5.59e-01 PDB 1T7H 'X-Ray Structure Of [lys(-2)-Arg(-1)-Des(17-21)]-Endothelin- 1 Peptide' 76.19 18 100.00 100.00 1.41e+00 PDB 1V6R 'Solution Structure Of Endothelin-1 With Its C-Terminal Folding' 100.00 21 100.00 100.00 1.72e-03 DBJ BAA07830 'preproendothelin-1 [Mus musculus]' 100.00 202 100.00 100.00 2.15e-05 DBJ BAA11109 'preproendothelin-1 [Mus musculus domesticus]' 100.00 180 100.00 100.00 4.13e-05 DBJ BAB86360 'preproendothelin [Mus musculus]' 100.00 202 100.00 100.00 2.27e-05 DBJ BAC30702 'unnamed protein product [Mus musculus]' 100.00 202 100.00 100.00 2.27e-05 DBJ BAD02920 'preproendothelin-1 [Canis familiaris]' 100.00 202 100.00 100.00 1.72e-05 EMBL CAA30296 'unnamed protein product [Sus scrofa]' 100.00 203 100.00 100.00 5.13e-05 EMBL CAA36954 'unnamed protein product [Bos taurus]' 100.00 202 100.00 100.00 2.93e-05 EMBL CAA37117 'unnamed protein product [Bos taurus]' 100.00 202 100.00 100.00 2.74e-05 EMBL CAA42555 'endothelin-1 [Oryctolagus cuniculus]' 100.00 202 100.00 100.00 2.07e-05 EMBL CAA68718 'unnamed protein product [Homo sapiens]' 100.00 212 100.00 100.00 4.57e-05 GenBank AAA41129 endothelin-1 100.00 202 100.00 100.00 2.25e-05 GenBank AAA52338 endothelin-1 100.00 51 100.00 100.00 2.53e-04 GenBank AAA52339 endothelin-1 100.00 212 100.00 100.00 4.57e-05 GenBank AAA52407 'endothelin prepropeptide' 100.00 212 100.00 100.00 4.57e-05 GenBank AAA97608 preproendothelin-1 100.00 202 100.00 100.00 2.27e-05 PRF 1405327A endothelin 100.00 203 100.00 100.00 5.13e-05 PRF 1904245A 'endothelin 1' 100.00 202 100.00 100.00 2.93e-05 PRF 2206384A 'prepro-endothelin 1' 100.00 202 100.00 100.00 2.27e-05 REF NP_001002956 'endothelin 1 [Canis lupus familiaris]' 100.00 202 100.00 100.00 1.72e-05 REF NP_001009810 'preproendothelin-1 [Ovis aries]' 100.00 202 100.00 100.00 2.19e-05 REF NP_001090567 'endothelin-1 [Xenopus laevis]' 100.00 223 100.00 100.00 2.40e-05 REF NP_001095166 'endothelin-1 [Oryctolagus cuniculus]' 100.00 202 100.00 100.00 2.07e-05 REF NP_001121271 'hypothetical protein LOC100158354 [Xenopus laevis]' 100.00 221 100.00 100.00 2.86e-05 SWISS-PROT P05305 'Endothelin-1 precursor (Preproendothelin-1) (PPET1) [Contains: Endothelin-1 (ET-1); Big endothelin-1]' 100.00 212 100.00 100.00 4.57e-05 SWISS-PROT P09558 'Endothelin-1 precursor (ET-1) (Preproendothelin-1) (PPET1) [Contains: Big endothelin-1]' 100.00 203 100.00 100.00 5.13e-05 SWISS-PROT P13206 'Endothelin-1 precursor (ET-1) (Preproendothelin-1) (PPET1)' 100.00 202 100.00 100.00 1.72e-05 SWISS-PROT P17322 'Endothelin-1 precursor (ET-1) (Preproendothelin-1) (PPET1)' 100.00 202 100.00 100.00 2.93e-05 SWISS-PROT P22387 'Endothelin-1 precursor (ET-1) (Preproendothelin-1) (PPET1)' 100.00 202 100.00 100.00 2.27e-05 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Tissue $ET-1 Human 9606 Eukaryota Metazoa Homo sapiens 'endothelial cell' 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 $ET-1 'chemical synthesis' . . . . . 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 $ET-1 2.5 mM . 'acetic acid' 5 % . stop_ save_ ############################ # Computer software used # ############################ save_XPLOR-NIH _Saveframe_category software _Name XPLOR-NIH _Version 2.0.6 loop_ _Task refinement 'structure solution' stop_ _Details 'Schwieters, C.D.' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_DQF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label . save_ save_2D_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3 0.2 n/a pressure 1 . atm temperature 297.7 0.05 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 H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 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_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D NOESY' DQF-COSY '2D TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name ET-1 _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 4.23 0.01 1 2 . 1 CYS HB2 H 3.19 0.01 1 3 . 1 CYS HB3 H 3.19 0.01 1 4 . 2 SER H H 8.78 0.01 1 5 . 2 SER HA H 4.61 0.01 1 6 . 2 SER HB2 H 3.70 0.01 1 7 . 2 SER HB3 H 3.70 0.01 1 8 . 3 CYS H H 8.15 0.01 1 9 . 3 CYS HA H 4.85 0.01 1 10 . 3 CYS HB2 H 2.46 0.01 2 11 . 3 CYS HB3 H 3.06 0.01 2 12 . 4 SER H H 8.70 0.01 1 13 . 4 SER HA H 4.20 0.01 1 14 . 4 SER HB2 H 3.76 0.01 2 15 . 4 SER HB3 H 3.85 0.01 2 16 . 5 SER H H 7.67 0.01 1 17 . 5 SER HA H 4.44 0.01 1 18 . 5 SER HB2 H 3.56 0.01 2 19 . 5 SER HB3 H 3.83 0.01 2 20 . 6 LEU H H 8.40 0.01 1 21 . 6 LEU HA H 4.04 0.01 1 22 . 6 LEU HB2 H 1.46 0.01 2 23 . 6 LEU HB3 H 1.52 0.01 2 24 . 6 LEU HG H 1.52 0.01 1 25 . 6 LEU HD1 H 0.68 0.01 2 26 . 6 LEU HD2 H 0.76 0.01 2 27 . 7 MET H H 7.89 0.01 1 28 . 7 MET HA H 4.32 0.01 1 29 . 7 MET HB2 H 1.79 0.01 2 30 . 7 MET HB3 H 2.05 0.01 2 31 . 7 MET HG2 H 2.35 0.01 2 32 . 7 MET HG3 H 2.50 0.01 2 33 . 8 ASP H H 7.40 0.01 1 34 . 8 ASP HA H 4.64 0.01 1 35 . 8 ASP HB2 H 2.80 0.01 2 36 . 8 ASP HB3 H 3.11 0.01 2 37 . 9 LYS H H 8.13 0.01 1 38 . 9 LYS HA H 3.78 0.01 1 39 . 9 LYS HB2 H 1.69 0.01 1 40 . 9 LYS HB3 H 1.69 0.01 1 41 . 9 LYS HG2 H 1.24 0.01 2 42 . 9 LYS HG3 H 1.38 0.01 2 43 . 9 LYS HD2 H 1.52 0.01 1 44 . 9 LYS HD3 H 1.52 0.01 1 45 . 10 GLU H H 8.24 0.01 1 46 . 10 GLU HA H 4.08 0.01 1 47 . 10 GLU HB2 H 2.00 0.01 1 48 . 10 GLU HB3 H 2.00 0.01 1 49 . 10 GLU HG2 H 2.38 0.01 1 50 . 10 GLU HG3 H 2.38 0.01 1 51 . 11 CYS H H 7.41 0.01 1 52 . 11 CYS HA H 4.19 0.01 1 53 . 11 CYS HB2 H 3.03 0.01 1 54 . 11 CYS HB3 H 3.03 0.01 1 55 . 12 VAL H H 7.95 0.01 1 56 . 12 VAL HA H 3.40 0.01 1 57 . 12 VAL HB H 1.93 0.01 1 58 . 12 VAL HG1 H 0.73 0.01 2 59 . 12 VAL HG2 H 0.86 0.01 2 60 . 13 TYR H H 7.71 0.01 1 61 . 13 TYR HA H 4.18 0.01 1 62 . 13 TYR HB2 H 2.89 0.01 1 63 . 13 TYR HB3 H 2.89 0.01 1 64 . 13 TYR HD1 H 6.76 0.01 1 65 . 13 TYR HE1 H 6.59 0.01 1 66 . 14 PHE H H 8.13 0.01 1 67 . 14 PHE HA H 4.08 0.01 1 68 . 14 PHE HB2 H 3.09 0.01 1 69 . 14 PHE HB3 H 3.09 0.01 1 70 . 14 PHE HD1 H 7.19 0.01 1 71 . 14 PHE HE1 H 7.26 0.01 1 72 . 14 PHE HZ H 7.26 0.01 1 73 . 15 CYS H H 8.44 0.01 1 74 . 15 CYS HA H 4.48 0.01 1 75 . 15 CYS HB2 H 2.82 0.01 2 76 . 15 CYS HB3 H 3.15 0.01 2 77 . 16 HIS H H 7.80 0.01 1 78 . 16 HIS HA H 4.34 0.01 1 79 . 16 HIS HB2 H 3.17 0.01 2 80 . 16 HIS HB3 H 3.20 0.01 2 81 . 16 HIS HD2 H 7.08 0.01 1 82 . 16 HIS HE1 H 8.38 0.01 1 83 . 17 LEU H H 7.74 0.01 1 84 . 17 LEU HA H 4.13 0.01 1 85 . 17 LEU HB2 H 1.38 0.01 2 86 . 17 LEU HB3 H 1.49 0.01 2 87 . 17 LEU HG H 1.38 0.01 1 88 . 17 LEU HD1 H 0.68 0.01 1 89 . 17 LEU HD2 H 0.68 0.01 1 90 . 18 ASP H H 8.17 0.01 1 91 . 18 ASP HA H 4.50 0.01 1 92 . 18 ASP HB2 H 2.61 0.01 2 93 . 18 ASP HB3 H 2.77 0.01 2 94 . 19 ILE H H 7.80 0.01 1 95 . 19 ILE HA H 3.93 0.01 1 96 . 19 ILE HB H 1.52 0.01 1 97 . 19 ILE HG12 H 0.39 0.01 1 98 . 19 ILE HG2 H 0.85 0.01 1 99 . 19 ILE HG13 H 1.17 0.01 2 100 . 19 ILE HD1 H 0.59 0.01 1 101 . 20 ILE H H 7.80 0.01 1 102 . 20 ILE HA H 4.01 0.01 1 103 . 20 ILE HB H 1.64 0.01 1 104 . 20 ILE HG12 H 0.65 0.01 1 105 . 20 ILE HG2 H 0.96 0.01 1 106 . 20 ILE HG13 H 1.24 0.01 2 107 . 20 ILE HD1 H 0.65 0.01 1 108 . 21 TRP H H 7.94 0.01 1 109 . 21 TRP HA H 4.56 0.01 1 110 . 21 TRP HB2 H 3.07 0.01 2 111 . 21 TRP HB3 H 3.20 0.01 2 112 . 21 TRP HD1 H 7.08 0.01 1 113 . 21 TRP HE1 H 9.87 0.01 1 114 . 21 TRP HE3 H 7.47 0.01 1 115 . 21 TRP HH2 H 7.02 0.01 1 116 . 21 TRP HZ2 H 7.28 0.01 1 117 . 21 TRP HZ3 H 6.96 0.01 1 stop_ save_