2025-02-08_00000106|ligand|8Y44

SARS-CoV-2 3CL protease (3CLpro) in complex with compound JZD-122; X-ray diffraction 1.91Å
Protein #1 306 residues (99% resolved)

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ
Non polymer #2 A1D50

InChI=1S/C27H28BrN5O6/c28-16-13-19(27(36)32-9-11-39-12-10-32)25(23(14-16)33(37)38)30-21-7-3-4-8-22(21)31-26(35)18-15-24(34)29-20-6-2-1-5-17(18)20/h1-2,5-6,13-15,21-22,30H,3-4,7-12H2,(H,29,34)(H,31,35)/t21-,22+/m1/s1

c1ccc2c(c1)C(=CC(=O)N2)C(=O)N[C@H]3CCCC[C@H]3Nc4c(cc(cc4[N+](=O)[O-])Br)C(=O)N5CCOCC5
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Reference