2026-02-07_00000136|ligand|9PA9

Crystal structure of SARS-CoV-2 3CLpro with ALG-097608 (Inhibitor 1); X-ray diffraction 1.83Å
Protein #1 301 residues (100% resolved)

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCS

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCS
Non polymer #2 A1CHF

InChI=1S/C25H32F5N5O4/c1-23(2,3)18(34-22(39)25(28,29)30)21(38)35-10-13-14-4-5-15(24(14,26)27)16(13)17(35)20(37)33-12(9-31)8-11-6-7-32-19(11)36/h4-5,9,11-18,31H,6-8,10H2,1-3H3,(H,32,36)(H,33,37)(H,34,39)/b31-9-/t11-,12+,13+,14-,15+,16+,17-,18+/m0/s1

[H]/N=C\[C@@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@H](C(C)(C)C)NC(=O)C(F)(F)F)[C@@H]4C=C[C@H]3C4(F)F
Non polymer #3 PO4

InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3

[O-]P(=O)([O-])[O-]
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Reference