2025-04-19_00000076|ligand|8WTS

SARS-CoV-2 3CLpro bound to covalent inhibitor; X-ray diffraction 1.56Å
Protein #1 305 residues (100% resolved)

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTF

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTF
Non polymer #2 CL

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

[Cl-]
Non polymer #3 EDO

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

C(CO)O
Non polymer #4 XDQ

InChI=1S/C21H21Cl2F3N4O4/c1-20(13-10-27-12-28-11-13,19(32)29-14-6-8-33-9-7-14)30(18(31)17(22)24)15-2-4-16(5-3-15)34-21(23,25)26/h2-5,10-12,14,17H,6-9H2,1H3,(H,29,32)/t17-,20-/m1/s1

C[C@@](c1cncnc1)(C(=O)NC2CCOCC2)N(c3ccc(cc3)OC(F)(F)Cl)C(=O)C(F)Cl
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Reference