2025-01-25_00000266|ligand|9GV2

Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the covalently bound inhibitor FP237 (compound 8p in publication); X-ray diffraction 2.56Å
Protein #1 306 residues (100% resolved)

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ
Non polymer #2 A1IPK

InChI=1S/C26H34N2O5/c1-5-24(29)22(15-19-10-7-6-8-11-19)28-26(31)23(14-18(2)3)27-25(30)17-33-21-13-9-12-20(16-21)32-4/h6-13,16,18,22-23H,5,14-15,17H2,1-4H3,(H,27,30)(H,28,31)/t22-,23-/m0/s1

CCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)COc2cccc(c2)OC
Non polymer #3 CL

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

[Cl-]
Non polymer #4 DMS

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

CS(=O)C
Non polymer #5 EDO

InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2

C(CO)O
Non polymer #6 NA

InChI=1S/Na/q+1

[Na+]
Non polymer #7 PEG

InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2

C(COCCO)O
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Reference