data_5994 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of Human Orexin-A:Regulator of Appetite and Wakefulness ; _BMRB_accession_number 5994 _BMRB_flat_file_name bmr5994.str _Entry_type original _Submission_date 2003-11-05 _Accession_date 2003-11-05 _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 Kim H.-Y. . . 2 Hong E. . . 3 Kim J.-I. . . 4 Lee W. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 138 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-10-29 original BMRB . stop_ _Original_release_date 2003-11-05 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of Human Orexin-A: Regulator of Appetite and Wakefulness ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15479620 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kim H.-Y. . . 2 Hong E. . . 3 Kim J.-I. . . 4 Lee W. . . stop_ _Journal_abbreviation 'J. Biochem. Mol. Biol.' _Journal_volume 37 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 565 _Page_last 573 _Year 2004 _Details . loop_ _Keyword helix-loop-helix turn stop_ save_ ################################## # Molecular system description # ################################## save_system_OX _Saveframe_category molecular_system _Mol_system_name Orexin-A _Abbreviation_common OX _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Orexin-A $orexin-A stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_orexin-A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'human orexin-A' _Abbreviation_common OX _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 33 _Mol_residue_sequence ; QPLPDCCRQKTCSCRLYELL HGAGNHAAGILTL ; loop_ _Residue_seq_code _Residue_label 1 GLN 2 PRO 3 LEU 4 PRO 5 ASP 6 CYS 7 CYS 8 ARG 9 GLN 10 LYS 11 THR 12 CYS 13 SER 14 CYS 15 ARG 16 LEU 17 TYR 18 GLU 19 LEU 20 LEU 21 HIS 22 GLY 23 ALA 24 GLY 25 ASN 26 HIS 27 ALA 28 ALA 29 GLY 30 ILE 31 LEU 32 THR 33 LEU 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 6441 'human Orexin-A' 93.94 33 100.00 100.00 8.11e-10 PDB 1R02 'Solution Structure Of Human Orexin-A:regulator Of Appetite And Wakefulness' 100.00 33 100.00 100.00 7.09e-11 PDB 1WSO 'The Solution Structures Of Human Orexin-A' 96.97 33 100.00 100.00 3.00e-10 DBJ BAB91446 'prepro-orexin [Bos taurus]' 100.00 99 100.00 100.00 1.76e-11 EMBL CAM19468 'hypocretin [Mus musculus]' 100.00 130 100.00 100.00 2.46e-11 EMBL CAM19469 'hypocretin [Mus musculus]' 100.00 106 100.00 100.00 1.75e-11 GenBank AAC02933 'preprohypocretin [Rattus norvegicus]' 100.00 130 100.00 100.00 2.42e-11 GenBank AAC02934 'preprohypocretin [Mus musculus]' 100.00 130 100.00 100.00 2.46e-11 GenBank AAC26827 'prepro-orexin [Sus scrofa]' 100.00 131 100.00 100.00 1.67e-11 GenBank AAC39600 'prepro-orexin; PPOX; neuropeptide precursor [Homo sapiens]' 100.00 131 100.00 100.00 1.43e-11 GenBank AAC40039 'prepro-orexin; PPOX; neuropeptide precursor [Rattus norvegicus]' 100.00 130 100.00 100.00 2.42e-11 REF NP_001029166 'orexin [Canis lupus familiaris]' 100.00 130 100.00 100.00 1.53e-11 REF NP_001515 'orexin precursor [Homo sapiens]' 100.00 131 100.00 100.00 1.43e-11 REF NP_034540 'hypocretin [Mus musculus]' 100.00 130 100.00 100.00 2.46e-11 REF NP_037311 'hypocretin [Rattus norvegicus]' 100.00 130 100.00 100.00 2.42e-11 REF NP_999321 'orexin [Sus scrofa]' 100.00 131 100.00 100.00 1.67e-11 SWISS-PROT O43612 'Orexin precursor (Hypocretin) (Hcrt) [Contains: Orexin-A (Hypocretin-1) (Hcrt1); Orexin-B (Hypocretin-2) (Hcrt2)]' 100.00 131 100.00 100.00 1.43e-11 SWISS-PROT O55232 'Orexin precursor (Hypocretin) (Hcrt) [Contains: Orexin-A (Hypocretin-1) (Hcrt1); Orexin-B (Hypocretin-2) (Hcrt2)]' 100.00 130 100.00 100.00 2.42e-11 SWISS-PROT O55241 'Orexin precursor (Hypocretin) (Hcrt) [Contains: Orexin-A (Hypocretin-1) (Hcrt1); Orexin-B (Hypocretin-2) (Hcrt2)]' 100.00 130 100.00 100.00 2.46e-11 SWISS-PROT O77668 'Orexin precursor (Hypocretin) (Hcrt) [Contains: Orexin-A (Hypocretin-1) (Hcrt1); Orexin-B (Hypocretin-2) (Hcrt2)]' 100.00 131 100.00 100.00 1.67e-11 SWISS-PROT P56717 'Orexin-A (Hypocretin-1) (Hcrt1)' 100.00 33 100.00 100.00 7.09e-11 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $orexin-A 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 $orexin-A '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 $orexin-A 2 mM . 'phosphate buffer' 50 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $orexin-A 2 mM . 'phosphate buffer' 50 mM . D2O 100 % . stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version 1.0 loop_ _Task refinement 'structure solution' stop_ _Details Brunger save_ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 2.0 loop_ _Task processing stop_ _Details Bruker save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 1.7 loop_ _Task processing stop_ _Details Delagio save_ save_Sparky _Saveframe_category software _Name Sparky _Version 3.60 loop_ _Task 'data analysis' stop_ _Details Goddard save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _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_2D_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label . save_ save_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _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 'ionic strength' 50 . mM pH 7.0 0.2 n/a pressure 1 . atm temperature 278 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 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' '2D TOCSY' DQF-COSY 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 Orexin-A _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 GLN H H 7.707 . . 2 . 1 GLN HA H 3.964 . . 3 . 1 GLN HB2 H 1.653 . 2 4 . 1 GLN HG2 H 2.094 . 2 5 . 2 PRO HA H 4.161 . . 6 . 2 PRO HB2 H 1.98 . 2 7 . 2 PRO HG2 H 1.71 . . 8 . 2 PRO HG3 H 1.587 . . 9 . 2 PRO HD2 H 3.441 . 2 10 . 3 LEU H H 8.028 . . 11 . 3 LEU HA H 4.243 . . 12 . 3 LEU HB2 H 1.191 . 2 13 . 3 LEU HG H 1.191 . . 14 . 3 LEU HD1 H 0.623 . 2 15 . 4 PRO HA H 4.155 . . 16 . 4 PRO HB2 H 1.98 . 2 17 . 4 PRO HG2 H 1.724 . . 18 . 4 PRO HG3 H 1.592 . . 19 . 4 PRO HD2 H 3.408 . 2 20 . 5 ASP H H 7.789 . . 21 . 5 ASP HA H 4.281 . . 22 . 5 ASP HB2 H 2.462 . . 23 . 5 ASP HB3 H 2.362 . . 24 . 6 CYS H H 7.858 . . 25 . 6 CYS HA H 4.053 . . 26 . 6 CYS HB2 H 2.998 . 2 27 . 7 CYS H H 8.91 . . 28 . 7 CYS HA H 4.492 . . 29 . 7 CYS HB2 H 2.998 . 2 30 . 8 ARG H H 8.284 . . 31 . 8 ARG HA H 3.931 . . 32 . 8 ARG HB2 H 1.482 . . 33 . 8 ARG HG2 H 1.282 . 2 34 . 8 ARG HD2 H 2.904 . 2 35 . 8 ARG HH11 H 7.412 . . 36 . 8 ARG HH21 H 6.714 . . 37 . 9 GLN H H 8.166 . . 38 . 9 GLN HA H 4.264 . . 39 . 9 GLN HB2 H 1.575 . 2 40 . 9 GLN HG2 H 2.033 . 2 41 . 10 LYS H H 7.757 . . 42 . 10 LYS HA H 3.944 . . 43 . 10 LYS HB2 H 1.243 . 2 44 . 10 LYS HG2 H 1.019 . 2 45 . 10 LYS HD2 H 2.979 . 2 46 . 11 THR H H 8.139 . . 47 . 11 THR HA H 4.043 . . 48 . 11 THR HB H 3.659 . . 49 . 11 THR HG1 H 3.575 . 2 50 . 12 CYS H H 7.434 . . 51 . 12 CYS HA H 3.762 . . 52 . 12 CYS HB2 H 2.494 . 2 53 . 13 SER H H 8.457 . . 54 . 13 SER HA H 4.158 . . 55 . 13 SER HB2 H 3.575 . 2 56 . 14 CYS H H 8.498 . . 57 . 14 CYS HA H 4.201 . . 58 . 14 CYS HB2 H 2.356 . 2 59 . 15 ARG H H 7.674 . . 60 . 15 ARG HA H 3.798 . . 61 . 15 ARG HB2 H 1.653 . 2 62 . 15 ARG HG2 H 1.362 . 2 63 . 15 ARG HD2 H 2.909 . 2 64 . 15 ARG HH11 H 6.615 . . 65 . 15 ARG HH21 H 7.316 . . 66 . 16 LEU H H 8.231 . . 67 . 16 LEU HA H 4.174 . . 68 . 16 LEU HB2 H 1.334 . 2 69 . 16 LEU HG H 1.334 . . 70 . 16 LEU HD1 H 0.597 . 2 71 . 17 TYR H H 7.982 . . 72 . 17 TYR HA H 4.353 . . 73 . 17 TYR HB2 H 2.901 . . 74 . 17 TYR HB3 H 2.57 . 2 75 . 18 GLU H H 8.057 . . 76 . 18 GLU HA H 3.727 . . 77 . 18 GLU HB2 H 1.765 . 2 78 . 18 GLU HG2 H 2.054 . 2 79 . 19 LEU H H 7.801 . . 80 . 19 LEU HA H 3.907 . 5 81 . 19 LEU HB2 H 1.544 . 5 82 . 19 LEU HG H 1.279 . 5 83 . 19 LEU HD1 H 0.874 . 5 84 . 19 LEU HD2 H 0.573 . 5 85 . 20 LEU H H 7.801 . 5 86 . 20 LEU HA H 3.907 . 5 87 . 20 LEU HB2 H 1.544 . 5 88 . 20 LEU HG H 1.279 . 5 89 . 20 LEU HD1 H 0.874 . 5 90 . 20 LEU HD2 H 0.573 . 5 91 . 21 HIS H H 7.614 . . 92 . 21 HIS HA H 4.276 . . 93 . 21 HIS HB3 H 2.801 . . 94 . 21 HIS HD2 H 7.864 . . 95 . 21 HIS HE2 H 6.843 . . 96 . 22 GLY H H 8.406 . . 97 . 22 GLY HA2 H 4.087 . . 98 . 23 ALA H H 8.289 . . 99 . 23 ALA HA H 4.335 . . 100 . 23 ALA HB H 1.051 . . 101 . 24 GLY H H 8.303 . . 102 . 24 GLY HA2 H 3.656 . . 103 . 25 ASN H H 8.08 . . 104 . 25 ASN HA H 4.416 . . 105 . 25 ASN HB2 H 2.449 . . 106 . 26 HIS H H 8.222 . . 107 . 26 HIS HA H 4.38 . . 108 . 26 HIS HB2 H 2.87 . . 109 . 26 HIS HD2 H 7.783 . . 110 . 26 HIS HE2 H 6.615 . . 111 . 27 ALA H H 8.322 . . 112 . 27 ALA HA H 4.239 . . 113 . 27 ALA HB H 1.245 . . 114 . 28 ALA H H 7.955 . . 115 . 28 ALA HA H 3.896 . . 116 . 28 ALA HB H 1.255 . . 117 . 29 GLY H H 8.53 . . 118 . 29 GLY HA2 H 4.276 . . 119 . 30 ILE H H 7.479 . . 120 . 30 ILE HA H 4.073 . . 121 . 30 ILE HB H 1.902 . . 122 . 30 ILE HG12 H 1.757 . . 123 . 30 ILE HG2 H 1.482 . . 124 . 30 ILE HD1 H 1.097 . . 125 . 31 LEU H H 8.11 . 5 126 . 31 LEU HA H 4.064 . 5 127 . 31 LEU HB2 H 1.339 . 5 128 . 31 LEU HG H 1.339 . 5 129 . 31 LEU HD1 H 0.581 . 5 130 . 32 THR H H 7.997 . . 131 . 32 THR HA H 4.116 . . 132 . 32 THR HB H 3.927 . . 133 . 32 THR HG2 H 0.875 . . 134 . 33 LEU H H 8.11 . 5 135 . 33 LEU HA H 4.064 . 5 136 . 33 LEU HB2 H 1.339 . 5 137 . 33 LEU HG H 1.339 . 5 138 . 33 LEU HD1 H 0.581 . 5 stop_ save_