2025-01-11_00000245|ligand|9CEC

SARS-CoV-2 3CL Protease complexed with covalent inhibitor BC671; X-ray diffraction 2.36Å
Protein #1 306 residues (98% resolved)

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ
Non polymer #2 A1AV3

InChI=1S/C23H28N4O4/c1-14(2)10-19(27-23(31)20-12-15-6-3-4-8-18(15)26-20)22(30)25-17(13-28)11-16-7-5-9-24-21(16)29/h3-9,12,14,17,19,26,28H,10-11,13H2,1-2H3,(H,24,29)(H,25,30)(H,27,31)/t17-,19-/m0/s1

CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CNC1=O)CO)NC(=O)c2cc3ccccc3[nH]2
Non polymer #3 DMS

InChI=1S/C2H6OS/c1-4(2)3/h1-2H3

CS(=O)C
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Reference