eF-site ID 6xmk-AB PDB Code 6xmk Chain A, B click to enlarge Title 1.70 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 7j Classification HYDROLASE/HYDROLASE INHIBITOR Compound 3C-like proteinase Source (R1AB_SARS2) Sequence A:  RKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVI CTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQ NCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPS GVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMH HMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVN VLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLT QDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILG SALLEDEFTPFDVVRQCS B:  SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPR HVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGH SMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNG SPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFC YMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTI TVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYE PLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRT ILGSALLEDEFTPFDVVRQCSG Description Functional site 1) chain A residue 140 type sequence F description binding site for residue QYS A 401 source : AC1 2) chain A residue 142 type sequence N description binding site for residue QYS A 401 source : AC1 3) chain A residue 143 type sequence G description binding site for residue QYS A 401 source : AC1 4) chain A residue 144 type sequence S description binding site for residue QYS A 401 source : AC1 5) chain A residue 145 type sequence C description binding site for residue QYS A 401 source : AC1 6) chain A residue 163 type sequence H description binding site for residue QYS A 401 source : AC1 7) chain A residue 164 type sequence H description binding site for residue QYS A 401 source : AC1 8) chain A residue 165 type sequence M description binding site for residue QYS A 401 source : AC1 9) chain A residue 166 type sequence E description binding site for residue QYS A 401 source : AC1 10) chain A residue 172 type sequence H description binding site for residue QYS A 401 source : AC1 11) chain A residue 189 type sequence Q description binding site for residue QYS A 401 source : AC1 12) chain A residue 191 type sequence A description binding site for residue QYS A 401 source : AC1 13) chain B residue 14 type sequence E description binding site for residue PG4 B 402 source : AC2 14) chain B residue 15 type sequence G description binding site for residue PG4 B 402 source : AC2 15) chain B residue 17 type sequence M description binding site for residue PG4 B 402 source : AC2 16) chain B residue 31 type sequence W description binding site for residue PG4 B 402 source : AC2 17) chain B residue 70 type sequence A description binding site for residue PG4 B 402 source : AC2 18) chain B residue 73 type sequence V description binding site for residue PG4 B 402 source : AC2 19) chain B residue 75 type sequence L description binding site for residue PG4 B 402 source : AC2 20) chain B residue 95 type sequence N description binding site for residue PG4 B 402 source : AC2 21) chain B residue 27 type sequence L description binding site for Di-peptide QYS B 401 and CYS B 145 source : AC3 22) chain B residue 28 type sequence N description binding site for Di-peptide QYS B 401 and CYS B 145 source : AC3 23) chain B residue 41 type sequence H description binding site for Di-peptide QYS B 401 and CYS B 145 source : AC3 24) chain B residue 140 type sequence F description binding site for Di-peptide QYS B 401 and CYS B 145 source : AC3 25) chain B residue 142 type sequence N description binding site for Di-peptide QYS B 401 and CYS B 145 source : AC3 26) chain B residue 143 type sequence G description binding site for Di-peptide QYS B 401 and CYS B 145 source : AC3 27) chain B residue 144 type sequence S description binding site for Di-peptide QYS B 401 and CYS B 145 source : AC3 28) chain B residue 146 type sequence G description binding site for Di-peptide QYS B 401 and CYS B 145 source : AC3 29) chain B residue 147 type sequence S description binding site for Di-peptide QYS B 401 and CYS B 145 source : AC3 30) chain B residue 163 type sequence H description binding site for Di-peptide QYS B 401 and CYS B 145 source : AC3 31) chain B residue 164 type sequence H description binding site for Di-peptide QYS B 401 and CYS B 145 source : AC3 32) chain B residue 165 type sequence M description binding site for Di-peptide QYS B 401 and CYS B 145 source : AC3 33) chain B residue 166 type sequence E description binding site for Di-peptide QYS B 401 and CYS B 145 source : AC3 34) chain B residue 168 type sequence P description binding site for Di-peptide QYS B 401 and CYS B 145 source : AC3 35) chain B residue 172 type sequence H description binding site for Di-peptide QYS B 401 and CYS B 145 source : AC3 36) chain B residue 188 type sequence R description binding site for Di-peptide QYS B 401 and CYS B 145 source : AC3 37) chain B residue 189 type sequence Q description binding site for Di-peptide QYS B 401 and CYS B 145 source : AC3 38) chain B residue 190 type sequence T description binding site for Di-peptide QYS B 401 and CYS B 145 source : AC3 39) chain B residue 191 type sequence A description binding site for Di-peptide QYS B 401 and CYS B 145 source : AC3 40) chain A residue 41 type ACT_SITE sequence H description For 3CL-PRO activity => ECO:0000255|PROSITE-ProRule:PRU00772, ECO:0000305|PubMed:32198291 source Swiss-Prot : SWS_FT_FI1 41) chain B residue 41 type ACT_SITE sequence H description For 3CL-PRO activity => ECO:0000255|PROSITE-ProRule:PRU00772, ECO:0000305|PubMed:32198291 source Swiss-Prot : SWS_FT_FI1 42) chain A residue 145 type ACT_SITE sequence C description Nucleophile; for 3CL-PRO activity => ECO:0000255|PROSITE-ProRule:PRU00772, ECO:0000269|PubMed:32198291 source Swiss-Prot : SWS_FT_FI2 43) chain B residue 145 type ACT_SITE sequence C description Nucleophile; for 3CL-PRO activity => ECO:0000255|PROSITE-ProRule:PRU00772, ECO:0000269|PubMed:32198291 source Swiss-Prot : SWS_FT_FI2

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