2025-11-22_00000183|ligand|9MLJ

X-ray structure of SARS-CoV-2 main protease covalently bound to compound GRL-050-23 at 1.6 A; X-ray diffraction 1.60Å
Protein #1 306 residues (100% resolved)

SGFRKMAFPSGKVEGCMVQVT(CSO)GTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYD(CSO)VSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ
Non polymer #2 A1BMU

InChI=1S/C33H37F4N5O5S/c1-32(2,3)26(41-31(47)33(35,36)37)30(46)42-16-19-13-20(34)11-10-17(19)15-23(42)28(45)39-22(14-18-7-6-12-38-27(18)44)25(43)29-40-21-8-4-5-9-24(21)48-29/h4-5,8-11,13,18,22-23,25-26,43H,6-7,12,14-16H2,1-3H3,(H,38,44)(H,39,45)(H,41,47)/t18-,22-,23-,25-,26+/m0/s1

CC(C)(C)[C@@H](C(=O)N1Cc2cc(ccc2C[C@H]1C(=O)N[C@@H](C[C@@H]3CCCNC3=O)[C@@H](c4nc5ccccc5s4)O)F)NC(=O)C(F)(F)F
Non polymer #3 DMS

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

CS(=O)C
Non polymer #4 NA

InChI=1S/Na/q+1

[Na+]
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Reference