2024-12-28_00000047|ligand|8UEA

Crystal structure of SARS-CoV-2 3CL protease with inhibitor 29; X-ray diffraction 1.94Å
Protein #1 306 residues (99% resolved)

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGS(CSO)GSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ
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 NA

InChI=1S/Na/q+1

[Na+]
Non polymer #5 WDQ

InChI=1S/C37H37Cl2FN6O3/c38-29-12-11-27(32(39)20-29)19-34(46-36(48)33(42)18-26-7-1-2-8-28(26)22-41)37(49)45-31(17-24-9-13-30(40)14-10-24)21-35(47)44-16-4-6-25-5-3-15-43-23-25/h1-3,5,7-15,20,23,31,33-34H,4,6,16-19,21,42H2,(H,44,47)(H,45,49)(H,46,48)/t31-,33+,34+/m0/s1

c1ccc(c(c1)C[C@H](C(=O)N[C@H](Cc2ccc(cc2Cl)Cl)C(=O)N[C@@H](Cc3ccc(cc3)F)CC(=O)NCCCc4cccnc4)N)C#N
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