2024-05-25_00000198|ligand|8RJZ

Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the non-covalent inhibitor GUE-3801 (compound 80 in publication); X-ray diffraction 1.70Å
Protein #1 306 residues (99% resolved)

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ
Non polymer #2 A1H1I

InChI=1S/C29H29Cl2FN4O4/c1-34-29(38)25(14-20-6-3-2-4-7-20)36(28(37)18-40-27-10-8-22(30)16-24(27)31)12-5-13-39-26-11-9-23(32)15-21(26)17-35(34)19-33/h2-4,6-11,15-16,19,25,33H,5,12-14,17-18H2,1H3/t25-/m0/s1

CN1C(=O)[C@@H](N(CCCOc2ccc(cc2CN1C=N)F)C(=O)COc3ccc(cc3Cl)Cl)Cc4ccccc4
Non polymer #3 B3P

InChI=1S/C11H26N2O6/c14-4-10(5-15,6-16)12-2-1-3-13-11(7-17,8-18)9-19/h12-19H,1-9H2

C(CNC(CO)(CO)CO)CNC(CO)(CO)CO
Non polymer #4 CL

InChI=1S/ClH/h1H/p-1

[Cl-]
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Reference