2026-01-10_00000438|ligand|9SDM

Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the covalently bound inhibitor GUE-4303 (compound 12 in publication); X-ray diffraction 1.55Å
Protein #1 306 residues (100% resolved)

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ
Non polymer #2 A1JNF

InChI=1S/C29H33ClN4O4S/c1-19(35)34(18-21-12-8-13-22(30)16-21)33-26(36)23(17-20-10-6-5-7-11-20)31-28(38)25(29(2,3)4)32-27(37)24-14-9-15-39-24/h5-16,23,25H,17-18H2,1-4H3,(H,31,38)(H,32,37)(H,33,36)/t23-,25+/m0/s1

CC(=O)N(Cc1cccc(c1)Cl)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)(C)C)NC(=O)c3cccs3
Non polymer #3 CO3

InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-2

C(=O)([O-])[O-]
Non polymer #4 DMS

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

CS(=O)C
Download coordinates
Reference