2024-12-28_00000043|ligand|8UDM

Crystal structure of SARS-CoV-2 3CL protease with inhibitor 16; X-ray diffraction 1.55Å
Protein #1 306 residues (100% resolved)

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGS(CSO)GSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ
Non polymer #2 EDO

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

C(CO)O
Non polymer #3 WBE

InChI=1S/C34H37Cl2FN10O3/c35-24-9-8-22(27(36)17-24)16-29(44-31(49)28(39)15-21-4-1-2-5-23(21)19-38)32(50)43-26(14-20-6-10-25(37)11-7-20)18-30(48)41-12-3-13-42-34-45-33(40)46-47-34/h1-2,4-11,17,26,28-29H,3,12-16,18,39H2,(H,41,48)(H,43,50)(H,44,49)(H4,40,42,45,46,47)/t26-,28+,29+/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)NCCCNc4[nH]c(nn4)N)N)C#N
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Reference