2024-06-29_00000077|ligand|8QDC

Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the covalent inhibitor GUE-3642 (compound 1 in publication); X-ray diffraction 1.77Å
Protein #1 306 residues (98% resolved)

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ
Non polymer #2 CL

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

[Cl-]
Non polymer #3 DMS

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

CS(=O)C
Non polymer #4 XV9

InChI=1S/C36H46N6O5/c1-6-29(39-35(46)47-24-28-20-14-9-15-21-28)32(43)40-31(36(2,3)4)33(44)38-30(22-26-16-10-7-11-17-26)34(45)41(5)42(25-37)23-27-18-12-8-13-19-27/h7-21,25,29-31,37H,6,22-24H2,1-5H3,(H,38,44)(H,39,46)(H,40,43)/b37-25-/t29-,30-,31+/m0/s1

[H]/N=CN(Cc1ccccc1)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](CC)NC(=O)OCc3ccccc3
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Reference