data_11580 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Structures and Localization of Potential Fusion Peptides and Pre-transmembrane Region of SARS-CoV: Implications in Membrane Fusion ; _BMRB_accession_number 11580 _BMRB_flat_file_name bmr11580.str _Entry_type original _Submission_date 2014-11-05 _Accession_date 2014-11-05 _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 Mahajan Mukesh . . 2 Bhattacharjya Surajit . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 103 "13C chemical shifts" 17 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-07-13 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 11581 'Pre transmembrane domain in DPC micelles' 11582 'Internal fusion peptide in DPC micelles' stop_ _Original_release_date 2016-07-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR Structures and Localization of Potential Fusion Peptides and Pre-transmembrane Region of SARS-CoV: Implications in Membrane Fusion ; _Citation_status submitted _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 Mahajan Mukesh . . 2 Bhattacharjya Surajit . . stop_ _Journal_abbreviation 'Biochim. Biophys. Acta' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Fusion peptide in DPC micelles' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Fusion peptide' $Fusion_Peptide stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Fusion_Peptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Fusion_Peptide _Molecular_mass 2280.706 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 19 _Mol_residue_sequence ; MWKTPTLKYFGGFNFSQIL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 TRP 3 3 LYS 4 4 THR 5 5 PRO 6 6 THR 7 7 LEU 8 8 LYS 9 9 TYR 10 10 PHE 11 11 GLY 12 12 GLY 13 13 PHE 14 14 ASN 15 15 PHE 16 16 SER 17 17 GLN 18 18 ILE 19 19 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Fusion_Peptide . . . . . . 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 $Fusion_Peptide 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type micelle _Details 'Fusion peptide in DPC micelles' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling DPC 125 mM '[U-99% 2H]' $Fusion_Peptide 0.5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'Structure calculation' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.113 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Avance_II _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.7 . pH temperature 315 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _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 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Fusion peptide' _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 2 2 TRP CA C 52.112 . 1 2 2 2 TRP H H 8.468 . 1 3 2 2 TRP HA H 4.690 . 1 4 2 2 TRP HD1 H 7.323 . 1 5 2 2 TRP HE1 H 10.503 . 1 6 2 2 TRP HE3 H 7.547 . 1 7 2 2 TRP HB2 H 3.239 . 2 8 2 2 TRP HB3 H 3.239 . 2 9 3 3 LYS CA C 50.648 . 1 10 3 3 LYS H H 8.153 . 1 11 3 3 LYS HA H 4.314 . 1 12 3 3 LYS HB2 H 1.738 . 2 13 3 3 LYS HB3 H 1.636 . 2 14 3 3 LYS HG2 H 1.295 . 2 15 3 3 LYS HG3 H 1.295 . 2 16 4 4 THR CA C 63.744 . 1 17 4 4 THR H H 7.971 . 1 18 4 4 THR HA H 4.138 . 1 19 4 4 THR HB H 3.666 . 1 20 4 4 THR HG2 H 1.257 . 1 21 5 5 PRO HB3 H 2.240 . 2 22 5 5 PRO HB2 H 1.923 . 2 23 6 6 THR CA C 64.364 . 1 24 6 6 THR H H 7.920 . 1 25 6 6 THR HA H 4.267 . 1 26 6 6 THR HG2 H 1.230 . 1 27 7 7 LEU CA C 57.068 . 1 28 7 7 LEU H H 8.351 . 1 29 7 7 LEU HA H 4.312 . 1 30 7 7 LEU HG H 1.643 . 1 31 7 7 LEU HB2 H 1.763 . 2 32 7 7 LEU HB3 H 1.763 . 2 33 7 7 LEU HD1 H 1.233 . 2 34 7 7 LEU HD2 H 0.919 . 2 35 8 8 LYS CA C 52.648 . 1 36 8 8 LYS H H 8.071 . 1 37 8 8 LYS HA H 4.075 . 1 38 8 8 LYS HB2 H 1.701 . 2 39 8 8 LYS HB3 H 1.701 . 2 40 8 8 LYS HG2 H 1.239 . 2 41 8 8 LYS HG3 H 1.239 . 2 42 9 9 TYR CA C 50.633 . 1 43 9 9 TYR H H 7.716 . 1 44 9 9 TYR HA H 4.285 . 1 45 9 9 TYR HB2 H 2.787 . 2 46 9 9 TYR HB3 H 2.787 . 2 47 9 9 TYR HD2 H 6.780 . 1 48 9 9 TYR HD1 H 6.780 . 1 49 9 9 TYR HE2 H 6.718 . 1 50 9 9 TYR HE1 H 6.718 . 1 51 10 10 PHE CA C 53.095 . 1 52 10 10 PHE H H 7.812 . 1 53 10 10 PHE HA H 4.480 . 1 54 10 10 PHE HB2 H 3.353 . 2 55 10 10 PHE HB3 H 3.039 . 2 56 10 10 PHE HD2 H 7.261 . 1 57 10 10 PHE HD1 H 7.261 . 1 58 10 10 PHE HE2 H 7.217 . 1 59 10 10 PHE HE1 H 7.217 . 1 60 11 11 GLY CA C 40.972 . 1 61 11 11 GLY H H 7.923 . 1 62 11 11 GLY HA2 H 3.903 . 2 63 11 11 GLY HA3 H 3.903 . 2 64 12 12 GLY CA C 39.805 . 1 65 12 12 GLY H H 8.083 . 1 66 12 12 GLY HA2 H 3.937 . 2 67 12 12 GLY HA3 H 3.782 . 2 68 13 13 PHE CA C 52.307 . 1 69 13 13 PHE H H 7.653 . 1 70 13 13 PHE HA H 4.423 . 1 71 13 13 PHE HB2 H 2.870 . 2 72 13 13 PHE HB3 H 2.720 . 2 73 13 13 PHE HD1 H 7.031 . 1 74 13 13 PHE HD2 H 7.031 . 1 75 13 13 PHE HE1 H 7.077 . 1 76 13 13 PHE HE2 H 7.077 . 1 77 14 14 ASN CA C 46.689 . 1 78 14 14 ASN H H 8.247 . 1 79 14 14 ASN HA H 4.753 . 1 80 14 14 ASN HB2 H 2.879 . 2 81 14 14 ASN HB3 H 2.686 . 2 82 14 14 ASN HD22 H 7.563 . 2 83 14 14 ASN HD21 H 6.859 . 2 84 15 15 PHE CA C 54.171 . 1 85 15 15 PHE H H 8.556 . 1 86 15 15 PHE HA H 4.256 . 1 87 15 15 PHE HB2 H 3.109 . 2 88 15 15 PHE HB3 H 3.109 . 2 89 15 15 PHE HD1 H 7.270 . 1 90 15 15 PHE HD2 H 7.270 . 1 91 15 15 PHE HE1 H 7.080 . 1 92 15 15 PHE HE2 H 7.080 . 1 93 16 16 SER CA C 56.216 . 1 94 16 16 SER H H 8.527 . 1 95 16 16 SER HA H 4.116 . 1 96 16 16 SER HB2 H 3.936 . 2 97 16 16 SER HB3 H 3.936 . 2 98 17 17 GLN CA C 52.022 . 1 99 17 17 GLN H H 7.769 . 1 100 17 17 GLN HA H 4.170 . 1 101 17 17 GLN HB2 H 2.338 . 2 102 17 17 GLN HB3 H 2.067 . 2 103 17 17 GLN HE22 H 7.428 . 2 104 17 17 GLN HE21 H 6.755 . 2 105 18 18 ILE CA C 57.518 . 1 106 18 18 ILE H H 7.559 . 1 107 18 18 ILE HA H 4.012 . 1 108 18 18 ILE HB H 1.909 . 1 109 18 18 ILE HG12 H 1.633 . 2 110 18 18 ILE HG13 H 1.273 . 2 111 18 18 ILE HD1 H 0.888 . 1 112 18 18 ILE HG2 H 0.937 . 1 113 19 19 LEU CA C 55.413 . 1 114 19 19 LEU H H 7.557 . 1 115 19 19 LEU HA H 4.248 . 1 116 19 19 LEU HG H 1.607 . 1 117 19 19 LEU HB2 H 1.700 . 2 118 19 19 LEU HB3 H 1.700 . 2 119 19 19 LEU HD1 H 0.873 . 2 120 19 19 LEU HD2 H 0.873 . 2 stop_ save_