data_36080 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Structure and Localization of a Large Fragment of the SARS-CoV Fusion Protein: Implications in Viral Cell Fusion ; _BMRB_accession_number 36080 _BMRB_flat_file_name bmr36080.str _Entry_type original _Submission_date 2017-05-02 _Accession_date 2017-10-23 _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 Bhattacharjya S. . . 2 Chatterjee D. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 133 "13C chemical shifts" 56 "15N chemical shifts" 56 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-02-06 original BMRB . stop_ _Original_release_date 2017-10-23 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR structure and localization of a large fragment of the SARS-CoV fusion protein: Implications in viral cell fusion ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28988778 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mahajan Mukesh . . 2 Chatterjee Deepak . . 3 Bhuvaneswari Kannaian . . 4 Pillay Shubhadra . . 5 Bhattacharjya Surajit . . stop_ _Journal_abbreviation 'Biochim. Biophys. Acta' _Journal_name_full 'Biochimica et biophysica acta' _Journal_volume 1860 _Journal_issue 2 _Journal_ISSN 0006-3002 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 407 _Page_last 415 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Spike protein S2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Spike protein S2' _Molecular_mass 7544.744 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 65 _Mol_residue_sequence ; PRNTREVFAQVKQMYKTPTL KYFGGFNFSQILPSPLKPTK RSFIEDLLFNKVTLADAGFM KQYGE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 PRO 2 2 ARG 3 3 ASN 4 4 THR 5 5 ARG 6 6 GLU 7 7 VAL 8 8 PHE 9 9 ALA 10 10 GLN 11 11 VAL 12 12 LYS 13 13 GLN 14 14 MET 15 15 TYR 16 16 LYS 17 17 THR 18 18 PRO 19 19 THR 20 20 LEU 21 21 LYS 22 22 TYR 23 23 PHE 24 24 GLY 25 25 GLY 26 26 PHE 27 27 ASN 28 28 PHE 29 29 SER 30 30 GLN 31 31 ILE 32 32 LEU 33 33 PRO 34 34 SER 35 35 PRO 36 36 LEU 37 37 LYS 38 38 PRO 39 39 THR 40 40 LYS 41 41 ARG 42 42 SER 43 43 PHE 44 44 ILE 45 45 GLU 46 46 ASP 47 47 LEU 48 48 LEU 49 49 PHE 50 50 ASN 51 51 LYS 52 52 VAL 53 53 THR 54 54 LEU 55 55 ALA 56 56 ASP 57 57 ALA 58 58 GLY 59 59 PHE 60 60 MET 61 61 LYS 62 62 GLN 63 63 TYR 64 64 GLY 65 65 GLU 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 _Gene_mnemonic $entity_1 HCoV-SARS 227859 Viruses . Betacoronavirus 'SARS-related coronavirus' 'S, 2' 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 $entity_1 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type micelle _Details '0.2 M [U-13C; U-15N] Large Fragment of the SARS-CoV Fusion Protein, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.2 M '[U-13C; U-15N]' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_Hetronuclear_NOE_5 _Saveframe_category NMR_applied_experiment _Experiment_name 'Hetronuclear NOE' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _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 'ionic strength' 50 . mM pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 external indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 external direct . . . 1 DSS N 15 'methyl protons' ppm 0 external indirect . . . 0.101329118 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCA' '3D HN(CO)CA' 'Hetronuclear NOE' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_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 2 2 ARG H H 8.840 0.201 . 2 2 2 ARG HA H 4.409 0.000 . 3 2 2 ARG HB2 H 1.747 0.000 . 4 2 2 ARG CA C 56.458 0.031 . 5 2 2 ARG N N 120.573 0.727 . 6 3 3 ASN H H 8.511 0.029 . 7 3 3 ASN HA H 4.884 0.000 . 8 3 3 ASN HB2 H 2.972 0.000 . 9 3 3 ASN CA C 52.466 0.020 . 10 3 3 ASN N N 118.687 1.164 . 11 4 4 THR H H 8.521 0.084 . 12 4 4 THR HA H 3.765 0.000 . 13 4 4 THR CA C 66.153 0.090 . 14 4 4 THR N N 118.094 1.762 . 15 5 5 ARG H H 8.299 0.161 . 16 5 5 ARG HA H 4.022 0.000 . 17 5 5 ARG CA C 59.738 0.014 . 18 5 5 ARG N N 120.357 0.325 . 19 6 6 GLU H H 8.248 0.248 . 20 6 6 GLU HA H 4.884 0.000 . 21 6 6 GLU HB2 H 2.947 0.000 . 22 6 6 GLU CA C 58.711 0.056 . 23 6 6 GLU N N 119.940 0.066 . 24 7 7 VAL H H 8.319 0.256 . 25 7 7 VAL HA H 4.884 0.000 . 26 7 7 VAL HB H 2.972 0.000 . 27 7 7 VAL CA C 66.476 0.000 . 28 7 7 VAL N N 120.044 0.000 . 29 8 8 PHE H H 8.464 0.165 . 30 8 8 PHE HA H 4.309 0.000 . 31 8 8 PHE CA C 62.229 1.032 . 32 8 8 PHE N N 120.213 2.023 . 33 9 9 ALA H H 8.748 0.042 . 34 9 9 ALA CA C 58.320 2.826 . 35 9 9 ALA N N 123.074 0.000 . 36 10 10 GLN H H 7.875 0.229 . 37 10 10 GLN HA H 4.272 0.000 . 38 10 10 GLN HB2 H 2.122 0.000 . 39 10 10 GLN CA C 58.049 0.844 . 40 10 10 GLN N N 118.803 0.742 . 41 11 11 VAL H H 8.216 0.070 . 42 11 11 VAL HA H 3.634 0.000 . 43 11 11 VAL CA C 66.564 0.119 . 44 11 11 VAL N N 119.387 0.657 . 45 12 12 LYS H H 8.125 0.019 . 46 12 12 LYS CA C 60.030 0.000 . 47 12 12 LYS N N 118.441 0.000 . 48 13 13 GLN H H 7.938 0.014 . 49 13 13 GLN HA H 4.190 0.000 . 50 13 13 GLN HB2 H 2.141 0.000 . 51 13 13 GLN N N 117.400 0.000 . 52 14 14 MET H H 8.665 0.002 . 53 14 14 MET CA C 60.782 0.008 . 54 14 14 MET N N 120.872 0.000 . 55 15 15 TYR H H 8.530 0.258 . 56 15 15 TYR HA H 4.472 0.000 . 57 15 15 TYR HB2 H 1.772 0.000 . 58 15 15 TYR CA C 56.523 0.237 . 59 15 15 TYR N N 120.520 0.557 . 60 16 16 LYS H H 8.022 0.140 . 61 16 16 LYS HA H 4.122 0.000 . 62 16 16 LYS HB2 H 1.697 0.000 . 63 16 16 LYS CA C 58.329 0.059 . 64 16 16 LYS N N 119.512 0.203 . 65 17 17 THR H H 7.785 0.000 . 66 17 17 THR HA H 4.397 0.000 . 67 17 17 THR HB H 3.034 0.000 . 68 17 17 THR CA C 60.005 0.000 . 69 17 17 THR N N 119.164 0.014 . 70 19 19 THR H H 8.070 0.002 . 71 19 19 THR CA C 62.258 0.053 . 72 19 19 THR N N 123.178 0.000 . 73 20 20 LEU H H 8.087 0.045 . 74 20 20 LEU HA H 4.297 0.000 . 75 20 20 LEU HB2 H 1.722 0.000 . 76 20 20 LEU CA C 55.147 0.040 . 77 20 20 LEU N N 123.240 0.098 . 78 21 21 LYS H H 8.044 0.013 . 79 21 21 LYS HA H 4.334 0.000 . 80 21 21 LYS HB2 H 1.322 0.000 . 81 21 21 LYS CA C 52.345 0.000 . 82 21 21 LYS N N 123.396 0.000 . 83 22 22 TYR H H 7.831 0.060 . 84 22 22 TYR HA H 4.147 0.000 . 85 22 22 TYR HB2 H 1.722 0.000 . 86 22 22 TYR CA C 59.942 0.062 . 87 22 22 TYR N N 118.048 1.346 . 88 23 23 PHE H H 7.946 0.012 . 89 23 23 PHE HA H 4.534 0.000 . 90 23 23 PHE CA C 58.718 0.021 . 91 23 23 PHE N N 112.774 4.448 . 92 24 24 GLY H H 8.005 0.085 . 93 24 24 GLY HA2 H 3.909 0.000 . 94 24 24 GLY CA C 46.458 0.026 . 95 24 24 GLY N N 106.999 0.730 . 96 25 25 GLY H H 8.017 0.223 . 97 25 25 GLY HA3 H 3.909 0.000 . 98 25 25 GLY CA C 45.153 0.020 . 99 25 25 GLY N N 112.044 5.674 . 100 26 26 PHE H H 7.800 0.219 . 101 26 26 PHE HA H 4.372 0.000 . 102 26 26 PHE HB2 H 2.859 0.000 . 103 26 26 PHE CA C 57.906 0.025 . 104 26 26 PHE N N 120.326 0.406 . 105 27 27 ASN H H 8.291 0.175 . 106 27 27 ASN HA H 4.709 0.000 . 107 27 27 ASN HB2 H 2.785 0.000 . 108 27 27 ASN CA C 52.090 0.022 . 109 27 27 ASN N N 121.334 0.579 . 110 28 28 PHE H H 8.563 0.056 . 111 28 28 PHE HA H 4.259 0.000 . 112 28 28 PHE HB2 H 3.147 0.000 . 113 28 28 PHE CA C 60.630 0.041 . 114 28 28 PHE N N 119.959 3.620 . 115 29 29 SER H H 8.477 0.016 . 116 29 29 SER HA H 4.147 0.000 . 117 29 29 SER CA C 61.195 0.000 . 118 29 29 SER N N 114.235 0.000 . 119 30 30 GLN H H 7.882 0.000 . 120 30 30 GLN CA C 56.782 0.001 . 121 30 30 GLN N N 116.580 0.000 . 122 31 31 ILE H H 7.523 0.060 . 123 31 31 ILE HA H 4.234 0.000 . 124 31 31 ILE HB H 1.897 0.000 . 125 31 31 ILE CA C 61.546 0.041 . 126 31 31 ILE N N 116.470 2.205 . 127 32 32 LEU H H 7.446 0.027 . 128 32 32 LEU HB2 H 1.685 0.000 . 129 32 32 LEU CA C 52.618 0.000 . 130 32 32 LEU N N 119.957 0.000 . 131 38 38 PRO CA C 64.418 0.000 . 132 39 39 THR H H 7.753 0.009 . 133 39 39 THR HA H 4.272 0.000 . 134 39 39 THR CA C 63.848 0.000 . 135 39 39 THR N N 113.743 0.000 . 136 40 40 LYS H H 8.229 0.002 . 137 40 40 LYS CA C 58.442 0.026 . 138 40 40 LYS N N 115.876 0.000 . 139 41 41 ARG HA H 4.484 0.000 . 140 41 41 ARG CA C 60.021 0.011 . 141 41 41 ARG N N 123.24 40.322 . 142 42 42 SER H H 8.106 0.007 . 143 42 42 SER HA H 4.497 0.000 . 144 42 42 SER CA C 56.882 0.000 . 145 42 42 SER N N 117.872 0.000 . 146 43 43 PHE H H 7.934 0.002 . 147 43 43 PHE CA C 57.255 0.051 . 148 43 43 PHE N N 117.781 0.000 . 149 44 44 ILE H H 7.975 0.075 . 150 44 44 ILE HA H 4.184 0.000 . 151 44 44 ILE HB H 2.147 0.000 . 152 44 44 ILE HD1 H 0.923 0.000 . 153 44 44 ILE CA C 65.621 1.254 . 154 44 44 ILE N N 118.015 0.419 . 155 45 45 GLU H H 7.931 0.260 . 156 45 45 GLU CA C 60.036 0.039 . 157 45 45 GLU N N 117.585 1.416 . 158 46 46 ASP H H 7.577 0.009 . 159 46 46 ASP HA H 4.122 0.000 . 160 46 46 ASP HB2 H 2.210 0.000 . 161 46 46 ASP HB3 H 2.210 0.000 . 162 46 46 ASP CA C 58.022 0.000 . 163 46 46 ASP N N 115.850 0.000 . 164 48 48 LEU H H 8.264 0.005 . 165 48 48 LEU CA C 57.398 0.029 . 166 48 48 LEU N N 115.826 0.000 . 167 49 49 PHE H H 8.194 0.108 . 168 49 49 PHE HA H 4.284 0.000 . 169 49 49 PHE CA C 59.369 0.062 . 170 49 49 PHE N N 115.914 0.124 . 171 50 50 ASN H H 8.046 0.019 . 172 50 50 ASN HA H 4.484 0.000 . 173 50 50 ASN HB2 H 2.922 0.000 . 174 50 50 ASN CA C 54.839 0.011 . 175 50 50 ASN N N 116.586 0.786 . 176 51 51 LYS H H 8.070 0.009 . 177 51 51 LYS HA H 4.272 0.000 . 178 51 51 LYS CA C 57.105 0.000 . 179 51 51 LYS N N 122.2 43.904 . 180 52 52 VAL H H 7.855 0.001 . 181 52 52 VAL CA C 63.880 0.018 . 182 52 52 VAL N N 114.453 0.000 . 183 53 53 THR H H 7.975 0.168 . 184 53 53 THR HA H 4.309 0.000 . 185 53 53 THR HG2 H 1.197 0.000 . 186 53 53 THR CA C 62.550 0.024 . 187 53 53 THR N N 116.615 3.413 . 188 54 54 LEU H H 8.212 0.123 . 189 54 54 LEU HA H 4.297 0.000 . 190 54 54 LEU HB2 H 1.797 0.000 . 191 54 54 LEU CA C 56.781 0.032 . 192 54 54 LEU N N 121.796 0.340 . 193 55 55 ALA H H 8.031 0.044 . 194 55 55 ALA HA H 4.284 0.000 . 195 55 55 ALA HB H 1.435 0.000 . 196 55 55 ALA CA C 53.892 0.029 . 197 55 55 ALA N N 119.977 2.027 . 198 56 56 ASP H H 8.080 0.035 . 199 56 56 ASP HA H 4.509 0.000 . 200 56 56 ASP HB2 H 2.835 0.000 . 201 56 56 ASP CA C 54.574 0.064 . 202 56 56 ASP N N 118.303 2.420 . 203 57 57 ALA H H 8.109 0.142 . 204 57 57 ALA HA H 4.309 0.000 . 205 57 57 ALA HB H 1.410 0.000 . 206 57 57 ALA CA C 53.559 0.020 . 207 57 57 ALA N N 117.732 6.952 . 208 58 58 GLY H H 8.270 0.156 . 209 58 58 GLY HA2 H 3.909 0.000 . 210 58 58 GLY CA C 46.750 0.012 . 211 58 58 GLY N N 111.214 6.328 . 212 59 59 PHE H H 8.045 0.013 . 213 59 59 PHE HA H 4.347 0.000 . 214 59 59 PHE HB2 H 3.134 0.000 . 215 59 59 PHE CA C 55.394 0.000 . 216 59 59 PHE N N 101.474 41.789 . 217 60 60 MET H H 7.803 0.002 . 218 60 60 MET CA C 56.681 0.052 . 219 60 60 MET N N 119.162 0.000 . 220 61 61 LYS H H 7.806 0.016 . 221 61 61 LYS HB2 H 2.954 1.168 . 222 61 61 LYS CA C 58.277 0.032 . 223 61 61 LYS N N 118.623 0.852 . 224 62 62 GLN H H 7.819 0.053 . 225 62 62 GLN HA H 4.159 0.000 . 226 62 62 GLN HB2 H 2.022 0.000 . 227 62 62 GLN CA C 56.870 0.044 . 228 62 62 GLN N N 117.565 0.456 . 229 63 63 TYR H H 7.778 0.056 . 230 63 63 TYR HA H 4.422 0.000 . 231 63 63 TYR HB2 H 2.972 0.000 . 232 63 63 TYR CA C 58.790 0.025 . 233 63 63 TYR N N 116.471 4.049 . 234 64 64 GLY H H 7.836 0.152 . 235 64 64 GLY HA2 H 3.897 0.000 . 236 64 64 GLY HA3 H 3.897 0.000 . 237 64 64 GLY CA C 45.461 0.011 . 238 64 64 GLY N N 112.448 7.115 . 239 65 65 GLU H H 7.607 0.016 . 240 65 65 GLU HA H 4.272 0.000 . 241 65 65 GLU HB2 H 1.960 0.000 . 242 65 65 GLU HG2 H 2.447 0.000 . 243 65 65 GLU HG3 H 2.447 0.000 . 244 65 65 GLU CA C 56.510 0.000 . 245 65 65 GLU N N 122.511 0.000 . stop_ save_