data_50262 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50262 _Entry.Title ; Feline coronavirus drug inhibits the main protease of SARS-CoV-2 and blocks virus replication ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-05-06 _Entry.Accession_date 2020-05-06 _Entry.Last_release_date 2020-05-06 _Entry.Original_release_date 2020-05-06 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details ; Time domain data for experiments along with spectrometer parameters. Chemical shift assignments found in journal article of the same same name: Feline coronavirus drug inhibits the main protease of SARS-CoV-2 and blocks virus replication. Contains NMR data of inhibitor preparation as well as protease-inhibitor binding studies. These data are available from the time-domain data directory for this entry. http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr50262/ ; _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Wayne Vuong . . . 0000-0002-3439-8788 50262 2 Ryan McKay . . . 0000-0002-0255-159X 50262 3 John Vederas . . . 0000-0002-2996-0326 50262 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Vederas Group, University of Alberta' . 50262 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50262 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 3 50262 '1H chemical shifts' 3 50262 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 3 NMR-STAR 3.2.11.4 2020-10-16 2020-05-06 update BMRB 'update entry citation' 50262 2 NMR-STAR 3.2.11.4 2020-06-30 2020-05-06 update Author 'add chemical shifts' 50262 1 NMR-STAR 3.2.11.4 2020-06-08 2020-05-06 original Author 'original release' 50262 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6WTK 'X-ray structure' 50262 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50262 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32855413 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Feline coronavirus drug inhibits the main protease of SARS-CoV-2 and blocks virus replication ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature communications' _Citation.Journal_volume 11 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-1723 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 4282 _Citation.Page_last 4282 _Citation.Year 2020 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Wayne Vuong . . . . 50262 1 2 'M. Bashir' Khan . . . . 50262 1 3 Conrad Fischer . . . . 50262 1 4 Elena Arutyunova . . . . 50262 1 5 Tess Lamer . . . . 50262 1 6 Justin Shields . . . . 50262 1 7 Holly Saffran . A. . . 50262 1 8 Ryan McKay . T. . . 50262 1 9 Marco 'van Belkum' . J. . . 50262 1 10 Michael Joyce . . . . 50262 1 11 Howard Young . S. . . 50262 1 12 'D. Lorne' Tyrrell . . . . 50262 1 13 John Vederas . C. . . 50262 1 14 'M. Joanne' Lemieux . . . . 50262 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'COVID-19, SARS-CoV-2, Mpro, 3CLpro, coronavirus, main protease, SARS' 50262 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50262 _Assembly.ID 1 _Assembly.Name 'Protease-Inhibitor Complex' _Assembly.BMRB_code . _Assembly.Number_of_components 4 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states yes _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange yes _Assembly.Paramagnetic no _Assembly.Thiol_state 'disulfide and other bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details ; Protease-Inhibitor Complex; The inhibitor GC373 has formula: C21H29N3O5, MS: 403.48. There is a single covalent bond between: Inhibitor (GC373) and residue 145 Cys (atom SG). NMR data contains precursors/intermediates in the synthesis of this compound. Enzyme binding experiments performed using a C13-labelled version of GC373 with label at aldehyde carbon. ; _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Inhibitor (GC373) bound' 1 $GC373 . . yes native yes yes . Inhibitor 'Both free and bound inhibitor present. Free inhibitor is in 2 distinct conformations.' 50262 1 2 'Inhibitor (GC373) free form 1' 1 $GC373 . . yes native yes yes . Inhibitor . 50262 1 3 'Inhibitor (GC373) free form 2' 1 $GC373 . . yes native yes yes . Inhibitor . 50262 1 4 'SARS-CoV-2 Mpro' 2 $Mpro . . no native no no . protease . 50262 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 covalent SING . 1 'Inhibitor (GC373) bound' 1 UED 1 1 C21 . 4 'SARS-CoV-2 Mpro' 2 CYS 145 145 SG . . . . . . . . . . . . 50262 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID 1 . 1 1 UED 1 . H30 . . . . 50262 1 2 . 4 2 CYS 145 145 HG . . . . 50262 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Inhibition of SARS-CoV-2 polyprotein (pp1a, pp1ab) processing' 50262 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_GC373 _Entity.Sf_category entity _Entity.Sf_framecode GC373 _Entity.Entry_ID 50262 _Entity.ID 1 _Entity.BMRB_code UED _Entity.Name N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID UED _Entity.Nonpolymer_comp_label $chem_comp_UED _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 405.488 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide BMRB 50262 1 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide BMRB 50262 1 UED 'Three letter code' 50262 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 UED $chem_comp_UED 50262 1 stop_ save_ save_Mpro _Entity.Sf_category entity _Entity.Sf_framecode Mpro _Entity.Entry_ID 50262 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 'SARS-CoV-2 main protease' _Entity.Type polymer _Entity.Polymer_common_type protein _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SGFRKMAFPSGKVEGCMVQV TCGTTTLNGLWLDDVVYCPR HVICTSEDMLNPNYEDLLIR KSNHNFLVQAGNVQLRVIGH SMQNCVLKLKVDTANPKTPK YKFVRIQPGQTFSVLACYNG SPSGVYQCAMRPNFTIKGSF LNGSCGSVGFNIDYDCVSFC YMHHMELPTGVHAGTDLEGN FYGPFVDRQTAQAAGTDTTI TVNVLAWLYAAVINGDRWFL NRFTTTLNDFNLVAMKYNYE PLTQDHVDILGPLSAQTGIA VLDMCASLKELLQNGMNGRT ILGSALLEDEFTPFDVVRQC SGVTFQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 306 _Entity.Number_of_nonpolymer_components 0 _Entity.Paramagnetic no _Entity.Thiol_state 'disulfide and other bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'SARS-CoV-2 main protease (Mpro)' 50262 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 SER . 50262 2 2 2 GLY . 50262 2 3 3 PHE . 50262 2 4 4 ARG . 50262 2 5 5 LYS . 50262 2 6 6 MET . 50262 2 7 7 ALA . 50262 2 8 8 PHE . 50262 2 9 9 PRO . 50262 2 10 10 SER . 50262 2 11 11 GLY . 50262 2 12 12 LYS . 50262 2 13 13 VAL . 50262 2 14 14 GLU . 50262 2 15 15 GLY . 50262 2 16 16 CYS . 50262 2 17 17 MET . 50262 2 18 18 VAL . 50262 2 19 19 GLN . 50262 2 20 20 VAL . 50262 2 21 21 THR . 50262 2 22 22 CYS . 50262 2 23 23 GLY . 50262 2 24 24 THR . 50262 2 25 25 THR . 50262 2 26 26 THR . 50262 2 27 27 LEU . 50262 2 28 28 ASN . 50262 2 29 29 GLY . 50262 2 30 30 LEU . 50262 2 31 31 TRP . 50262 2 32 32 LEU . 50262 2 33 33 ASP . 50262 2 34 34 ASP . 50262 2 35 35 VAL . 50262 2 36 36 VAL . 50262 2 37 37 TYR . 50262 2 38 38 CYS . 50262 2 39 39 PRO . 50262 2 40 40 ARG . 50262 2 41 41 HIS . 50262 2 42 42 VAL . 50262 2 43 43 ILE . 50262 2 44 44 CYS . 50262 2 45 45 THR . 50262 2 46 46 SER . 50262 2 47 47 GLU . 50262 2 48 48 ASP . 50262 2 49 49 MET . 50262 2 50 50 LEU . 50262 2 51 51 ASN . 50262 2 52 52 PRO . 50262 2 53 53 ASN . 50262 2 54 54 TYR . 50262 2 55 55 GLU . 50262 2 56 56 ASP . 50262 2 57 57 LEU . 50262 2 58 58 LEU . 50262 2 59 59 ILE . 50262 2 60 60 ARG . 50262 2 61 61 LYS . 50262 2 62 62 SER . 50262 2 63 63 ASN . 50262 2 64 64 HIS . 50262 2 65 65 ASN . 50262 2 66 66 PHE . 50262 2 67 67 LEU . 50262 2 68 68 VAL . 50262 2 69 69 GLN . 50262 2 70 70 ALA . 50262 2 71 71 GLY . 50262 2 72 72 ASN . 50262 2 73 73 VAL . 50262 2 74 74 GLN . 50262 2 75 75 LEU . 50262 2 76 76 ARG . 50262 2 77 77 VAL . 50262 2 78 78 ILE . 50262 2 79 79 GLY . 50262 2 80 80 HIS . 50262 2 81 81 SER . 50262 2 82 82 MET . 50262 2 83 83 GLN . 50262 2 84 84 ASN . 50262 2 85 85 CYS . 50262 2 86 86 VAL . 50262 2 87 87 LEU . 50262 2 88 88 LYS . 50262 2 89 89 LEU . 50262 2 90 90 LYS . 50262 2 91 91 VAL . 50262 2 92 92 ASP . 50262 2 93 93 THR . 50262 2 94 94 ALA . 50262 2 95 95 ASN . 50262 2 96 96 PRO . 50262 2 97 97 LYS . 50262 2 98 98 THR . 50262 2 99 99 PRO . 50262 2 100 100 LYS . 50262 2 101 101 TYR . 50262 2 102 102 LYS . 50262 2 103 103 PHE . 50262 2 104 104 VAL . 50262 2 105 105 ARG . 50262 2 106 106 ILE . 50262 2 107 107 GLN . 50262 2 108 108 PRO . 50262 2 109 109 GLY . 50262 2 110 110 GLN . 50262 2 111 111 THR . 50262 2 112 112 PHE . 50262 2 113 113 SER . 50262 2 114 114 VAL . 50262 2 115 115 LEU . 50262 2 116 116 ALA . 50262 2 117 117 CYS . 50262 2 118 118 TYR . 50262 2 119 119 ASN . 50262 2 120 120 GLY . 50262 2 121 121 SER . 50262 2 122 122 PRO . 50262 2 123 123 SER . 50262 2 124 124 GLY . 50262 2 125 125 VAL . 50262 2 126 126 TYR . 50262 2 127 127 GLN . 50262 2 128 128 CYS . 50262 2 129 129 ALA . 50262 2 130 130 MET . 50262 2 131 131 ARG . 50262 2 132 132 PRO . 50262 2 133 133 ASN . 50262 2 134 134 PHE . 50262 2 135 135 THR . 50262 2 136 136 ILE . 50262 2 137 137 LYS . 50262 2 138 138 GLY . 50262 2 139 139 SER . 50262 2 140 140 PHE . 50262 2 141 141 LEU . 50262 2 142 142 ASN . 50262 2 143 143 GLY . 50262 2 144 144 SER . 50262 2 145 145 CYS . 50262 2 146 146 GLY . 50262 2 147 147 SER . 50262 2 148 148 VAL . 50262 2 149 149 GLY . 50262 2 150 150 PHE . 50262 2 151 151 ASN . 50262 2 152 152 ILE . 50262 2 153 153 ASP . 50262 2 154 154 TYR . 50262 2 155 155 ASP . 50262 2 156 156 CYS . 50262 2 157 157 VAL . 50262 2 158 158 SER . 50262 2 159 159 PHE . 50262 2 160 160 CYS . 50262 2 161 161 TYR . 50262 2 162 162 MET . 50262 2 163 163 HIS . 50262 2 164 164 HIS . 50262 2 165 165 MET . 50262 2 166 166 GLU . 50262 2 167 167 LEU . 50262 2 168 168 PRO . 50262 2 169 169 THR . 50262 2 170 170 GLY . 50262 2 171 171 VAL . 50262 2 172 172 HIS . 50262 2 173 173 ALA . 50262 2 174 174 GLY . 50262 2 175 175 THR . 50262 2 176 176 ASP . 50262 2 177 177 LEU . 50262 2 178 178 GLU . 50262 2 179 179 GLY . 50262 2 180 180 ASN . 50262 2 181 181 PHE . 50262 2 182 182 TYR . 50262 2 183 183 GLY . 50262 2 184 184 PRO . 50262 2 185 185 PHE . 50262 2 186 186 VAL . 50262 2 187 187 ASP . 50262 2 188 188 ARG . 50262 2 189 189 GLN . 50262 2 190 190 THR . 50262 2 191 191 ALA . 50262 2 192 192 GLN . 50262 2 193 193 ALA . 50262 2 194 194 ALA . 50262 2 195 195 GLY . 50262 2 196 196 THR . 50262 2 197 197 ASP . 50262 2 198 198 THR . 50262 2 199 199 THR . 50262 2 200 200 ILE . 50262 2 201 201 THR . 50262 2 202 202 VAL . 50262 2 203 203 ASN . 50262 2 204 204 VAL . 50262 2 205 205 LEU . 50262 2 206 206 ALA . 50262 2 207 207 TRP . 50262 2 208 208 LEU . 50262 2 209 209 TYR . 50262 2 210 210 ALA . 50262 2 211 211 ALA . 50262 2 212 212 VAL . 50262 2 213 213 ILE . 50262 2 214 214 ASN . 50262 2 215 215 GLY . 50262 2 216 216 ASP . 50262 2 217 217 ARG . 50262 2 218 218 TRP . 50262 2 219 219 PHE . 50262 2 220 220 LEU . 50262 2 221 221 ASN . 50262 2 222 222 ARG . 50262 2 223 223 PHE . 50262 2 224 224 THR . 50262 2 225 225 THR . 50262 2 226 226 THR . 50262 2 227 227 LEU . 50262 2 228 228 ASN . 50262 2 229 229 ASP . 50262 2 230 230 PHE . 50262 2 231 231 ASN . 50262 2 232 232 LEU . 50262 2 233 233 VAL . 50262 2 234 234 ALA . 50262 2 235 235 MET . 50262 2 236 236 LYS . 50262 2 237 237 TYR . 50262 2 238 238 ASN . 50262 2 239 239 TYR . 50262 2 240 240 GLU . 50262 2 241 241 PRO . 50262 2 242 242 LEU . 50262 2 243 243 THR . 50262 2 244 244 GLN . 50262 2 245 245 ASP . 50262 2 246 246 HIS . 50262 2 247 247 VAL . 50262 2 248 248 ASP . 50262 2 249 249 ILE . 50262 2 250 250 LEU . 50262 2 251 251 GLY . 50262 2 252 252 PRO . 50262 2 253 253 LEU . 50262 2 254 254 SER . 50262 2 255 255 ALA . 50262 2 256 256 GLN . 50262 2 257 257 THR . 50262 2 258 258 GLY . 50262 2 259 259 ILE . 50262 2 260 260 ALA . 50262 2 261 261 VAL . 50262 2 262 262 LEU . 50262 2 263 263 ASP . 50262 2 264 264 MET . 50262 2 265 265 CYS . 50262 2 266 266 ALA . 50262 2 267 267 SER . 50262 2 268 268 LEU . 50262 2 269 269 LYS . 50262 2 270 270 GLU . 50262 2 271 271 LEU . 50262 2 272 272 LEU . 50262 2 273 273 GLN . 50262 2 274 274 ASN . 50262 2 275 275 GLY . 50262 2 276 276 MET . 50262 2 277 277 ASN . 50262 2 278 278 GLY . 50262 2 279 279 ARG . 50262 2 280 280 THR . 50262 2 281 281 ILE . 50262 2 282 282 LEU . 50262 2 283 283 GLY . 50262 2 284 284 SER . 50262 2 285 285 ALA . 50262 2 286 286 LEU . 50262 2 287 287 LEU . 50262 2 288 288 GLU . 50262 2 289 289 ASP . 50262 2 290 290 GLU . 50262 2 291 291 PHE . 50262 2 292 292 THR . 50262 2 293 293 PRO . 50262 2 294 294 PHE . 50262 2 295 295 ASP . 50262 2 296 296 VAL . 50262 2 297 297 VAL . 50262 2 298 298 ARG . 50262 2 299 299 GLN . 50262 2 300 300 CYS . 50262 2 301 301 SER . 50262 2 302 302 GLY . 50262 2 303 303 VAL . 50262 2 304 304 THR . 50262 2 305 305 PHE . 50262 2 306 306 GLN . 50262 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50262 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $GC373 . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . 'Protease inhibitor synthesized by chemical means.' 50262 1 2 2 $Mpro . 2697049 organism . 'Severe acute respiratory syndrome coronavirus 2' SARS-CoV-2 . . Viruses . Betacoronavirus HCoV-SARS rep,1a-1b . . . . . . . . . . . . 50262 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50262 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $GC373 . 'chemical synthesis' . . . . . . . . . . . . . . . 'Protease inhibitor synthesized by chemical means.' 50262 1 2 2 $Mpro . 'recombinant technology' 'Escherichia coli O103:H2' 'Escherichia coli' . 585395 Escherichia coli 12009 . . . . . . . . . 50262 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_UED _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_UED _Chem_comp.Entry_ID 50262 _Chem_comp.ID UED _Chem_comp.Provenance PDB _Chem_comp.Name N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code UED _Chem_comp.PDB_code UED _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-05-16 _Chem_comp.Modified_date 2020-05-16 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code UED _Chem_comp.Number_atoms_all 60 _Chem_comp.Number_atoms_nh 29 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C21H31N3O5/c1-14(2)10-18(24-21(28)29-13-15-6-4-3-5-7-15)20(27)23-17(12-25)11-16-8-9-22-19(16)26/h3-7,14,16-18,25H,8-13H2,1-2H3,(H,22,26)(H,23,27)(H,24,28)/t16-,17-,18-/m0/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C21 H31 N3 O5' _Chem_comp.Formula_weight 405.488 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 6WTK _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C(OC(=O)NC(C(NC(CO)CC1C(NCC1)=O)=O)CC(C)C)c2ccccc2 SMILES ACDLabs 12.01 50262 UED CC(C)CC(C(=O)NC(CC1CCNC1=O)CO)NC(=O)OCc2ccccc2 SMILES 'OpenEye OEToolkits' 2.0.7 50262 UED CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)CO)NC(=O)OCc2ccccc2 SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.7 50262 UED CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O SMILES_CANONICAL CACTVS 3.385 50262 UED CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CO)C[CH]2CCNC2=O SMILES CACTVS 3.385 50262 UED ; InChI=1S/C21H31N3O5/c1-14(2)10-18(24-21(28)29-13-15-6-4-3-5-7-15)20(27)23-17(12-25)11-16-8-9-22-19(16)26/h3-7,14,16-18,25H,8-13H2,1-2H3,(H,22,26)(H,23,27)(H,24,28)/t16-,17-,18-/m0/s1 ; InChI InChI 1.03 50262 UED JUCVXDDMQHPCKT-BZSNNMDCSA-N InChIKey InChI 1.03 50262 UED stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ; (phenylmethyl) ~{N}-[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.7 50262 UED N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide 'SYSTEMATIC NAME' ACDLabs 12.01 50262 UED stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C7 C7 C7 C1 . C . . N 0 . . . 1 no no . . . . -13.735 . -10.321 . -0.082 . 4.418 0.196 -0.999 1 . 50262 UED O8 O8 O8 O1 . O . . N 0 . . . 1 no no . . . . -14.601 . -11.267 . -0.658 . 3.406 -0.129 -0.010 2 . 50262 UED C9 C9 C9 C2 . C . . N 0 . . . 1 no no . . . . -14.890 . -12.422 . 0.105 . 2.164 -0.380 -0.466 3 . 50262 UED O10 O10 O10 O2 . O . . N 0 . . . 1 no no . . . . -14.768 . -12.442 . 1.292 . 1.933 -0.328 -1.658 4 . 50262 UED C1 C1 C1 C3 . C . . N 0 . . . 1 yes no . . . . -12.246 . -10.633 . -0.363 . 5.735 0.443 -0.308 5 . 50262 UED C2 C2 C2 C4 . C . . N 0 . . . 1 yes no . . . . -11.853 . -11.774 . -1.068 . 6.064 1.716 0.117 6 . 50262 UED C3 C3 C3 C5 . C . . N 0 . . . 1 yes no . . . . -10.498 . -12.017 . -1.294 . 7.272 1.943 0.750 7 . 50262 UED C4 C4 C4 C6 . C . . N 0 . . . 1 yes no . . . . -9.527 . -11.130 . -0.825 . 8.150 0.896 0.959 8 . 50262 UED C5 C5 C5 C7 . C . . N 0 . . . 1 yes no . . . . -9.908 . -9.992 . -0.123 . 7.820 -0.378 0.535 9 . 50262 UED C6 C6 C6 C8 . C . . N 0 . . . 1 yes no . . . . -11.264 . -9.754 . 0.106 . 6.610 -0.605 -0.094 10 . 50262 UED N11 N11 N11 N1 . N . . N 0 . . . 1 no no . . . . -15.363 . -13.602 . -0.602 . 1.178 -0.687 0.399 11 . 50262 UED C12 C12 C12 C9 . C . . S 0 . . . 1 no no . . . . -15.540 . -14.869 . 0.064 . -0.195 -0.851 -0.084 12 . 50262 UED C17 C17 C17 C10 . C . . N 0 . . . 1 no no . . . . -14.164 . -15.361 . 0.493 . -1.161 -0.495 1.017 13 . 50262 UED O18 O18 O18 O3 . O . . N 0 . . . 1 no no . . . . -13.296 . -15.370 . -0.305 . -0.765 -0.380 2.158 14 . 50262 UED C13 C13 C13 C11 . C . . N 0 . . . 1 no no . . . . -16.124 . -15.842 . -0.951 . -0.417 -2.305 -0.505 15 . 50262 UED C14 C14 C14 C12 . C . . N 0 . . . 1 no no . . . . -17.639 . -15.647 . -1.058 . -1.798 -2.444 -1.149 16 . 50262 UED C15 C15 C15 C13 . C . . N 0 . . . 1 no no . . . . -18.277 . -15.956 . 0.289 . -1.828 -1.664 -2.465 17 . 50262 UED C16 C16 C16 C14 . C . . N 0 . . . 1 no no . . . . -18.249 . -16.581 . -2.115 . -2.085 -3.922 -1.426 18 . 50262 UED N19 N19 N19 N2 . N . . N 0 . . . 1 no no . . . . -13.898 . -15.811 . 1.853 . -2.464 -0.302 0.734 19 . 50262 UED C20 C20 C20 C15 . C . . S 0 . . . 1 no no . . . . -12.563 . -16.282 . 2.197 . -3.383 0.149 1.782 20 . 50262 UED C21 C21 C21 C16 . C . . N 0 . . . 1 no no . . . . -12.660 . -17.754 . 2.630 . -3.885 -1.060 2.575 21 . 50262 UED O22 O22 O22 O4 . O . . N 0 . . . 1 no no . . . . -11.412 . -18.392 . 2.606 . -4.667 -1.898 1.722 22 . 50262 UED C24 C24 C24 C17 . C . . N 0 . . . 1 no no . . . . -12.028 . -15.449 . 3.356 . -4.572 0.869 1.143 23 . 50262 UED C25 C25 C25 C18 . C . . S 0 . . . 1 no no . . . . -11.672 . -14.045 . 2.842 . -4.085 2.146 0.455 24 . 50262 UED C26 C26 C26 C19 . C . . N 0 . . . 1 no no . . . . -10.515 . -14.141 . 1.841 . -5.274 2.909 -0.174 25 . 50262 UED C27 C27 C27 C20 . C . . N 0 . . . 1 no no . . . . -9.553 . -12.987 . 2.223 . -5.264 2.371 -1.622 26 . 50262 UED N28 N28 N28 N3 . N . . N 0 . . . 1 no no . . . . -9.921 . -12.589 . 3.555 . -3.881 1.947 -1.872 27 . 50262 UED C29 C29 C29 C21 . C . . N 0 . . . 1 no no . . . . -11.210 . -13.231 . 3.949 . -3.198 1.807 -0.723 28 . 50262 UED O30 O30 O30 O5 . O . . N 0 . . . 1 no no . . . . -11.782 . -13.096 . 4.995 . -2.039 1.460 -0.642 29 . 50262 UED H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . -13.972 . -9.329 . -0.494 . 4.525 -0.635 -1.697 30 . 50262 UED H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . -13.895 . -10.313 . 1.006 . 4.120 1.092 -1.544 31 . 50262 UED H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . -12.596 . -12.466 . -1.437 . 5.378 2.534 -0.046 32 . 50262 UED H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . -10.197 . -12.900 . -1.837 . 7.529 2.938 1.082 33 . 50262 UED H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . -8.481 . -11.328 . -1.007 . 9.093 1.073 1.454 34 . 50262 UED H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . -9.163 . -9.300 . 0.241 . 8.506 -1.196 0.698 35 . 50262 UED H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . -11.561 . -8.874 . 0.656 . 6.351 -1.601 -0.422 36 . 50262 UED H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . -15.571 . -13.533 . -1.578 . 1.377 -0.800 1.342 37 . 50262 UED H9 H9 H9 H9 . H . . N 0 . . . 1 no no . . . . -16.204 . -14.779 . 0.936 . -0.361 -0.196 -0.939 38 . 50262 UED H10 H10 H10 H10 . H . . N 0 . . . 1 no no . . . . -15.912 . -16.873 . -0.630 . 0.349 -2.597 -1.223 39 . 50262 UED H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . -15.664 . -15.662 . -1.934 . -0.359 -2.951 0.371 40 . 50262 UED H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . -17.852 . -14.603 . -1.332 . -2.556 -2.047 -0.474 41 . 50262 UED H13 H13 H13 H13 . H . . N 0 . . . 1 no no . . . . -17.850 . -15.295 . 1.058 . -1.125 -2.109 -3.168 42 . 50262 UED H14 H14 H14 H14 . H . . N 0 . . . 1 no no . . . . -19.363 . -15.792 . 0.226 . -2.833 -1.699 -2.885 43 . 50262 UED H15 H15 H15 H15 . H . . N 0 . . . 1 no no . . . . -18.079 . -17.004 . 0.556 . -1.548 -0.627 -2.278 44 . 50262 UED H16 H16 H16 H16 . H . . N 0 . . . 1 no no . . . . -19.335 . -16.417 . -2.167 . -2.064 -4.478 -0.489 45 . 50262 UED H17 H17 H17 H17 . H . . N 0 . . . 1 no no . . . . -17.799 . -16.368 . -3.096 . -3.069 -4.021 -1.885 46 . 50262 UED H18 H18 H18 H18 . H . . N 0 . . . 1 no no . . . . -18.049 . -17.627 . -1.839 . -1.328 -4.319 -2.102 47 . 50262 UED H19 H19 H19 H19 . H . . N 0 . . . 1 no no . . . . -14.623 . -15.797 . 2.542 . -2.794 -0.462 -0.164 48 . 50262 UED H20 H20 H20 H20 . H . . N 0 . . . 1 no no . . . . -11.886 . -16.196 . 1.334 . -2.862 0.832 2.452 49 . 50262 UED H21 H21 H21 H21 . H . . N 0 . . . 1 no no . . . . -12.796 . -15.371 . 4.139 . -5.040 0.215 0.407 50 . 50262 UED H22 H22 H22 H22 . H . . N 0 . . . 1 no no . . . . -11.129 . -15.929 . 3.771 . -5.298 1.126 1.914 51 . 50262 UED H23 H23 H23 H23 . H . . N 0 . . . 1 no no . . . . -12.549 . -13.592 . 2.357 . -3.553 2.781 1.163 52 . 50262 UED H24 H24 H24 H24 . H . . N 0 . . . 1 no no . . . . -10.883 . -14.013 . 0.812 . -6.208 2.658 0.329 53 . 50262 UED H25 H25 H25 H25 . H . . N 0 . . . 1 no no . . . . -10.007 . -15.113 . 1.930 . -5.101 3.985 -0.156 54 . 50262 UED H26 H26 H26 H26 . H . . N 0 . . . 1 no no . . . . -8.510 . -13.336 . 2.203 . -5.941 1.522 -1.714 55 . 50262 UED H27 H27 H27 H27 . H . . N 0 . . . 1 no no . . . . -9.671 . -12.144 . 1.526 . -5.549 3.159 -2.319 56 . 50262 UED H28 H28 H28 H28 . H . . N 0 . . . 1 no no . . . . -9.390 . -11.971 . 4.134 . -3.509 1.788 -2.753 57 . 50262 UED H29 H29 H29 H29 . H . . N 0 . . . 1 no yes . . . . -13.061 . -17.797 . 3.653 . -3.033 -1.623 2.956 58 . 50262 UED H30 H30 H30 H30 . H . . N 0 . . . 1 no no . . . . -13.341 . -18.281 . 1.946 . -4.497 -0.718 3.409 59 . 50262 UED H31 H31 H31 H31 . H . . N 0 . . . 1 no no . . . . -11.513 . -19.296 . 2.879 . -5.019 -2.685 2.159 60 . 50262 UED stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C16 C14 no N 1 . 50262 UED 2 . DOUB C3 C2 yes N 2 . 50262 UED 3 . SING C3 C4 yes N 3 . 50262 UED 4 . SING C2 C1 yes N 4 . 50262 UED 5 . SING C14 C13 no N 5 . 50262 UED 6 . SING C14 C15 no N 6 . 50262 UED 7 . SING C13 C12 no N 7 . 50262 UED 8 . DOUB C4 C5 yes N 8 . 50262 UED 9 . SING O8 C7 no N 9 . 50262 UED 10 . SING O8 C9 no N 10 . 50262 UED 11 . SING N11 C12 no N 11 . 50262 UED 12 . SING N11 C9 no N 12 . 50262 UED 13 . SING C1 C7 no N 13 . 50262 UED 14 . DOUB C1 C6 yes N 14 . 50262 UED 15 . DOUB O18 C17 no N 15 . 50262 UED 16 . SING C5 C6 yes N 16 . 50262 UED 17 . SING C12 C17 no N 17 . 50262 UED 18 . DOUB C9 O10 no N 18 . 50262 UED 19 . SING C17 N19 no N 19 . 50262 UED 20 . SING C26 C27 no N 20 . 50262 UED 21 . SING C26 C25 no N 21 . 50262 UED 22 . SING N19 C20 no N 22 . 50262 UED 23 . SING C20 C21 no N 23 . 50262 UED 24 . SING C20 C24 no N 24 . 50262 UED 25 . SING C27 N28 no N 25 . 50262 UED 26 . SING O22 C21 no N 26 . 50262 UED 27 . SING C25 C24 no N 27 . 50262 UED 28 . SING C25 C29 no N 28 . 50262 UED 29 . SING N28 C29 no N 29 . 50262 UED 30 . DOUB C29 O30 no N 30 . 50262 UED 31 . SING C7 H1 no N 31 . 50262 UED 32 . SING C7 H2 no N 32 . 50262 UED 33 . SING C2 H3 no N 33 . 50262 UED 34 . SING C3 H4 no N 34 . 50262 UED 35 . SING C4 H5 no N 35 . 50262 UED 36 . SING C5 H6 no N 36 . 50262 UED 37 . SING C6 H7 no N 37 . 50262 UED 38 . SING N11 H8 no N 38 . 50262 UED 39 . SING C12 H9 no N 39 . 50262 UED 40 . SING C13 H10 no N 40 . 50262 UED 41 . SING C13 H11 no N 41 . 50262 UED 42 . SING C14 H12 no N 42 . 50262 UED 43 . SING C15 H13 no N 43 . 50262 UED 44 . SING C15 H14 no N 44 . 50262 UED 45 . SING C15 H15 no N 45 . 50262 UED 46 . SING C16 H16 no N 46 . 50262 UED 47 . SING C16 H17 no N 47 . 50262 UED 48 . SING C16 H18 no N 48 . 50262 UED 49 . SING N19 H19 no N 49 . 50262 UED 50 . SING C20 H20 no N 50 . 50262 UED 51 . SING C24 H21 no N 51 . 50262 UED 52 . SING C24 H22 no N 52 . 50262 UED 53 . SING C25 H23 no N 53 . 50262 UED 54 . SING C26 H24 no N 54 . 50262 UED 55 . SING C26 H25 no N 55 . 50262 UED 56 . SING C27 H26 no N 56 . 50262 UED 57 . SING C27 H27 no N 57 . 50262 UED 58 . SING N28 H28 no N 58 . 50262 UED 59 . SING C21 H29 no N 59 . 50262 UED 60 . SING C21 H30 no N 60 . 50262 UED 61 . SING O22 H31 no N 61 . 50262 UED stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50262 _Sample.ID 1 _Sample.Name 'Enzyme-Inhibitor Assay' _Sample.Type solution _Sample.Sub_type . _Sample.Details 'See cited reference experimental section for details.' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 GC373 '[U-100% 13C]' . . 1 $GC373 . . 0.0995 . . mM . . . . 50262 1 2 'SARS-CoV-2 Mpro' 'natural abundance' . . 2 $Mpro . . 2.6 . . mg/mL . . . . 50262 1 3 DTT 'natural abundance' . . . . . 'thiol reducing agent' 20 . . mM . . . . 50262 1 4 'potassium phosphate' 'natural abundance' . . . . . buffer 50 . . mM . . . . 50262 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 50262 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Enzyme-Inhibitor Binding Assay' _Sample_condition_list.Details 'Conditions of Enzyme-Inhibitor Binding Assay. See cited reference experimental section for details.' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.5 . pH 50262 1 pressure 1 . atm 50262 1 temperature 300 . K 50262 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50262 _Software.ID 1 _Software.Type . _Software.Name VNMRj _Software.Version '4.2A, patch 110' _Software.DOI . _Software.Details . loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 50262 1 . 'data collection' 50262 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50262 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '700 VNMRS' _NMR_spectrometer.Details '4-channel, inverse cold probe' _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model VNMRS _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50262 _Experiment_list.ID 1 _Experiment_list.Details 'See cited reference experimental section for details.' loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-13C HSQC' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50262 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Experiment_name _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 '2D 1H-13C HSQC' SARS-CoV-2_BMRB_DATA_-_Vederas_Group.zip . 'Time-domain (raw spectral data)' . ; All time domain data of both 2D Protease-Inhibitor binding assay and intermediates in chemical synthesis provided. Spectrometer parameters also provided. ; 50262 1 stop_ save_ save_computing_platform_1 _Computing_platform.Sf_category computing_platform _Computing_platform.Sf_framecode computing_platform_1 _Computing_platform.Entry_ID 50262 _Computing_platform.ID 1 _Computing_platform.Name VNMRj _Computing_platform.Reference_ID . _Computing_platform.Site 'University of Alberta' _Computing_platform.Site_reference_ID . _Computing_platform.Details 'In-house system (console) used.' save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 50262 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 HOD protons . . . . ppm 4.72 internal indirect 0.251449530 . . . . . 50262 1 H 1 HOD protons . . . . ppm 4.72 internal direct 1.0 . . . . . 50262 1 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50262 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details ; Contains NMR data of inhibitor preparation as well as protease-inhibitor binding studies. These data are available from the time-domain data directory for this entry. http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr50262/ ; _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-13C HSQC' . . . 50262 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 UED H29 H 1 5.65 0.02 . 1 . . . . . . GC373_bound H10 . 50262 1 2 . 1 . 1 1 1 UED C21 C 13 76.0 0.2 . 1 . . . . . . GC373_bound C10 . 50262 1 3 . 2 . 1 1 1 UED H29 H 1 4.82 0.02 . 6 . . . . . . GC373 H10 . 50262 1 4 . 2 . 1 1 1 UED C21 C 13 90.8 0.2 . 6 . . . . . . GC373 C10 . 50262 1 5 . 3 . 1 1 1 UED H29 H 1 4.91 0.02 . 6 . . . . . . GC373 H10 . 50262 1 6 . 3 . 1 1 1 UED C21 C 13 90.2 0.2 . 6 . . . . . . GC373 C10 . 50262 1 stop_ save_