2025-06-07_00000161|ligand|8ZQ8

SARS-Cov-2 3CL protease in complex with macrocyclic inhibitor CG-1039; X-ray diffraction 1.77Å
Protein #1 316 residues (97% resolved)

GPLGSSAVLQSGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ

GPLGSSAVLQSGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ
Non polymer #2 A1D8T

InChI=1S/C30H40N6O6/c1-29(2)15-32-25(38)20-11-17(24(37)34-20)10-18(12-31)33-26(39)22-21-19(30(21,3)4)13-36(22)27(40)23(29)35-28(41)42-14-16-8-6-5-7-9-16/h5-9,12,17-23,31H,10-11,13-15H2,1-4H3,(H,32,38)(H,33,39)(H,34,37)(H,35,41)/b31-12+/t17-,18-,19-,20-,21-,22-,23+/m0/s1

[H]/N=C/[C@@H]1C[C@H]2C[C@@H](C(=O)NCC([C@@H](C(=O)N3C[C@H]4[C@@H]([C@H]3C(=O)N1)C4(C)C)NC(=O)OCc5ccccc5)(C)C)NC2=O
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Reference