data_1867 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The Conformation of Endothelin-1 in Aqueous Solution: NMR-Derived Constraints Combined with Distance Geometry and Molecular Dynamics Calculations ; _BMRB_accession_number 1867 _BMRB_flat_file_name bmr1867.str _Entry_type update _Submission_date 1995-07-31 _Accession_date 1996-04-13 _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 Reily Michael D. . 2 Dunbar James B. Jr stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 124 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-15 revision BMRB 'Complete natural source information' 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1996-04-13 revision BMRB 'Link to the Protein Data Bank added' 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 ; Reily, Michael D., Dunbar, James B. Jr., "The Conformation of Endothelin-1 in Aqueous Solution: NMR-Derived Constraints Combined with Distance Geometry and Molecular Dynamics Calculations," Biochem. Biophys. Res. Commun. 178 (2), 570-577 (1991). ; _Citation_title ; The Conformation of Endothelin-1 in Aqueous Solution: NMR-Derived Constraints Combined with Distance Geometry and Molecular Dynamics Calculations ; _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 Reily Michael D. . 2 Dunbar James B. Jr stop_ _Journal_abbreviation 'Biochem. Biophys. Res. Commun.' _Journal_volume 178 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 570 _Page_last 577 _Year 1991 _Details . save_ ################################## # Molecular system description # ################################## save_system_endothelin _Saveframe_category molecular_system _Mol_system_name endothelin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label endothelin $endothelin stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_endothelin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common endothelin _Molecular_mass . _Mol_thiol_state . _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 . _Sequence_homology_query_revised_last_date 2015-07-22 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 1503 endothelin 100.00 21 100.00 100.00 3.74e-05 BMRB 1728 endothelin 100.00 21 100.00 100.00 3.74e-05 BMRB 193 endothelin 100.00 21 100.00 100.00 3.74e-05 BMRB 194 endothelin 100.00 21 100.00 100.00 3.74e-05 BMRB 2262 endothelin 100.00 21 100.00 100.00 3.74e-05 BMRB 2263 endothelin 100.00 21 100.00 100.00 3.74e-05 PDB 1EDN "Human Endothelin-1" 100.00 21 100.00 100.00 3.74e-05 PDB 1EDP "Conformational Isomerism Of Endothelin In Acidic Aqueous Media: A Quantitative Noesy Analysis" 80.95 17 100.00 100.00 5.53e-02 PDB 1T7H "X-Ray Structure Of [lys(-2)-Arg(-1)-Des(17-21)]-Endothelin- 1 Peptide" 76.19 18 100.00 100.00 1.71e-01 PDB 1V6R "Solution Structure Of Endothelin-1 With Its C-Terminal Folding" 100.00 21 100.00 100.00 3.74e-05 DBJ BAA07830 "preproendothelin-1 [Mus musculus]" 100.00 202 100.00 100.00 7.45e-07 DBJ BAA11109 "preproendothelin-1 [Mus musculus domesticus]" 100.00 180 100.00 100.00 1.28e-06 DBJ BAB86360 "preproendothelin [Mus musculus]" 100.00 202 100.00 100.00 7.94e-07 DBJ BAC30702 "unnamed protein product [Mus musculus]" 100.00 202 100.00 100.00 7.94e-07 DBJ BAD02920 "preproendothelin-1 [Canis lupus familiaris]" 100.00 202 100.00 100.00 5.63e-07 EMBL CAA30296 "unnamed protein product [Sus scrofa]" 100.00 203 100.00 100.00 2.25e-06 EMBL CAA36954 "unnamed protein product [Bos taurus]" 100.00 202 100.00 100.00 1.10e-06 EMBL CAA37117 "unnamed protein product [Bos taurus]" 100.00 202 100.00 100.00 1.01e-06 EMBL CAA42555 "endothelin-1 [Oryctolagus cuniculus]" 100.00 202 100.00 100.00 7.08e-07 EMBL CAA68718 "unnamed protein product [Homo sapiens]" 100.00 212 100.00 100.00 2.21e-06 GB AAA41129 "endothelin-1 [Rattus norvegicus]" 100.00 202 100.00 100.00 7.85e-07 GB AAA52338 "endothelin-1, partial [Homo sapiens]" 100.00 51 100.00 100.00 4.18e-06 GB AAA52339 "endothelin-1 [Homo sapiens]" 100.00 212 100.00 100.00 2.21e-06 GB AAA52407 "endothelin prepropeptide [Homo sapiens]" 100.00 212 100.00 100.00 2.21e-06 GB AAA97608 "preproendothelin-1 [Mus musculus]" 100.00 202 100.00 100.00 7.94e-07 PRF 1405327A endothelin 100.00 203 100.00 100.00 2.25e-06 PRF 1904245A "endothelin 1" 100.00 202 100.00 100.00 1.10e-06 PRF 2206384A "prepro-endothelin 1" 100.00 202 100.00 100.00 7.94e-07 REF NP_001002956 "endothelin-1 precursor [Canis lupus familiaris]" 100.00 202 100.00 100.00 5.63e-07 REF NP_001009810 "endothelin-1 precursor [Ovis aries]" 100.00 202 100.00 100.00 7.61e-07 REF NP_001090567 "endothelin 1 precursor [Xenopus laevis]" 100.00 223 100.00 100.00 1.15e-06 REF NP_001095166 "endothelin-1 precursor [Oryctolagus cuniculus]" 100.00 202 100.00 100.00 7.08e-07 REF NP_001121271 "endothelin 1 precursor [Xenopus laevis]" 100.00 221 100.00 100.00 1.40e-06 SP P05305 "RecName: Full=Endothelin-1; AltName: Full=Preproendothelin-1; Short=PPET1; Contains: RecName: Full=Endothelin-1; Short=ET-1; Co" 100.00 212 100.00 100.00 2.21e-06 SP P09558 "RecName: Full=Endothelin-1; Short=ET-1; AltName: Full=Preproendothelin-1; Short=PPET1; Contains: RecName: Full=Big endothelin-1" 100.00 203 100.00 100.00 2.25e-06 SP P13206 "RecName: Full=Endothelin-1; Short=ET-1; AltName: Full=Preproendothelin-1; Short=PPET1; Flags: Precursor" 100.00 202 100.00 100.00 5.63e-07 SP P17322 "RecName: Full=Endothelin-1; Short=ET-1; AltName: Full=Preproendothelin-1; Short=PPET1; Flags: Precursor" 100.00 202 100.00 100.00 1.10e-06 SP P22387 "RecName: Full=Endothelin-1; Short=ET-1; AltName: Full=Preproendothelin-1; Short=PPET1; Flags: Precursor" 100.00 202 100.00 100.00 7.94e-07 TPG DAA16084 "TPA: endothelin-1 precursor [Bos taurus]" 100.00 202 100.00 100.00 1.10e-06 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 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 '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 5.4 . 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 TMS 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 _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 4.21 . 1 2 . 1 CYS HB2 H 3.24 . 1 3 . 1 CYS HB3 H 3.24 . 1 4 . 2 SER H H 8.66 . 1 5 . 2 SER HA H 4.7 . 1 6 . 2 SER HB2 H 3.82 . 2 7 . 2 SER HB3 H 3.8 . 2 8 . 3 CYS H H 8 . 1 9 . 3 CYS HA H 4.96 . 1 10 . 3 CYS HB2 H 2.6 . 1 11 . 3 CYS HB3 H 3.25 . 1 12 . 4 SER H H 8.95 . 1 13 . 4 SER HA H 4.3 . 1 14 . 4 SER HB2 H 3.89 . 2 15 . 4 SER HB3 H 3.94 . 2 16 . 5 SER H H 7.67 . 1 17 . 5 SER HA H 4.55 . 1 18 . 5 SER HB2 H 3.75 . 2 19 . 5 SER HB3 H 3.95 . 2 20 . 6 LEU H H 8.39 . 1 21 . 6 LEU HA H 4.18 . 1 22 . 6 LEU HB2 H 1.59 . 2 23 . 6 LEU HB3 H 1.65 . 2 24 . 6 LEU HG H 1.61 . 1 25 . 6 LEU HD1 H .84 . 2 26 . 6 LEU HD2 H .92 . 2 27 . 7 MET H H 7.96 . 1 28 . 7 MET HA H 4.42 . 1 29 . 7 MET HB2 H 1.89 . 2 30 . 7 MET HB3 H 2.18 . 2 31 . 7 MET HG2 H 2.46 . 2 32 . 7 MET HG3 H 2.63 . 2 33 . 7 MET HE H 2.14 . 1 34 . 8 ASP H H 7.32 . 1 35 . 8 ASP HA H 4.65 . 1 36 . 8 ASP HB2 H 3.1 . 2 37 . 8 ASP HB3 H 2.61 . 2 38 . 9 LYS H H 8.11 . 1 39 . 9 LYS HA H 3.91 . 1 40 . 9 LYS HB2 H 1.81 . 1 41 . 9 LYS HB3 H 1.81 . 1 42 . 9 LYS HG2 H 1.47 . 1 43 . 9 LYS HG3 H 1.47 . 1 44 . 9 LYS HD2 H 1.65 . 1 45 . 9 LYS HD3 H 1.65 . 1 46 . 9 LYS HE2 H 2.97 . 1 47 . 9 LYS HE3 H 2.97 . 1 48 . 10 GLU H H 8.43 . 1 49 . 10 GLU HA H 4.11 . 1 50 . 10 GLU HB2 H 2.11 . 1 51 . 10 GLU HB3 H 2.11 . 1 52 . 10 GLU HG2 H 2.34 . 1 53 . 10 GLU HG3 H 2.34 . 1 54 . 11 CYS H H 7.71 . 1 55 . 11 CYS HA H 4.33 . 1 56 . 11 CYS HB2 H 3.16 . 2 57 . 11 CYS HB3 H 3.22 . 2 58 . 12 VAL H H 8.11 . 1 59 . 12 VAL HA H 3.59 . 1 60 . 12 VAL HB H 2.04 . 1 61 . 12 VAL HG1 H .84 . 2 62 . 12 VAL HG2 H .97 . 2 63 . 13 TYR H H 7.82 . 1 64 . 13 TYR HA H 4.26 . 1 65 . 13 TYR HB2 H 2.95 . 1 66 . 13 TYR HB3 H 2.95 . 1 67 . 13 TYR HD1 H 6.88 . 1 68 . 13 TYR HD2 H 6.88 . 1 69 . 13 TYR HE1 H 6.71 . 1 70 . 13 TYR HE2 H 6.71 . 1 71 . 14 PHE H H 8.14 . 1 72 . 14 PHE HA H 4.27 . 1 73 . 14 PHE HB2 H 3.25 . 2 74 . 14 PHE HB3 H 3.17 . 2 75 . 14 PHE HD1 H 7.38 . 1 76 . 14 PHE HD2 H 7.38 . 1 77 . 14 PHE HE1 H 7.38 . 1 78 . 14 PHE HE2 H 7.38 . 1 79 . 14 PHE HZ H 7.38 . 1 80 . 15 CYS H H 8.48 . 1 81 . 15 CYS HA H 4.63 . 1 82 . 15 CYS HB2 H 2.97 . 2 83 . 15 CYS HB3 H 3.23 . 2 84 . 16 HIS H H 7.91 . 1 85 . 16 HIS HA H 4.53 . 1 86 . 16 HIS HB2 H 3.23 . 2 87 . 16 HIS HB3 H 3.33 . 2 88 . 16 HIS HD2 H 7.17 . 1 89 . 16 HIS HE1 H 8.34 . 1 90 . 17 LEU H H 7.91 . 1 91 . 17 LEU HA H 4.28 . 1 92 . 17 LEU HB2 H 1.62 . 1 93 . 17 LEU HB3 H 1.62 . 1 94 . 17 LEU HG H 1.54 . 1 95 . 17 LEU HD1 H .82 . 2 96 . 17 LEU HD2 H .86 . 2 97 . 18 ASP H H 8.23 . 1 98 . 18 ASP HA H 4.53 . 1 99 . 18 ASP HB2 H 2.6 . 2 100 . 18 ASP HB3 H 2.56 . 2 101 . 19 ILE H H 7.58 . 1 102 . 19 ILE HA H 4.1 . 1 103 . 19 ILE HB H 1.72 . 1 104 . 19 ILE HG12 H 1.03 . 2 105 . 19 ILE HG13 H 1.34 . 2 106 . 19 ILE HG2 H .61 . 1 107 . 19 ILE HD1 H .76 . 1 108 . 20 ILE H H 7.64 . 1 109 . 20 ILE HA H 4.14 . 1 110 . 20 ILE HB H 1.76 . 1 111 . 20 ILE HG12 H 1.05 . 2 112 . 20 ILE HG13 H 1.33 . 2 113 . 20 ILE HG2 H .79 . 1 114 . 20 ILE HD1 H .79 . 1 115 . 21 TRP H H 7.52 . 1 116 . 21 TRP HA H 4.47 . 1 117 . 21 TRP HB2 H 3.1 . 2 118 . 21 TRP HB3 H 3.28 . 2 119 . 21 TRP HD1 H 7.17 . 1 120 . 21 TRP HE1 H 9.91 . 1 121 . 21 TRP HE3 H 7.64 . 1 122 . 21 TRP HZ2 H 7.41 . 1 123 . 21 TRP HZ3 H 7.09 . 1 124 . 21 TRP HH2 H 7.15 . 1 stop_ save_