2026-06-06_00000324|ligand|9ZJ6

Crystal structure of SARS-CoV-2 3CL protease in complex with inhibitor PSR-I-162; X-ray diffraction 1.52Å
Protein #1 309 residues (98% resolved)

SNIGSGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTF

SNIGSGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTF
Non polymer #2 A1C2S

InChI=1S/C24H37N4O10PS/c1-15(2)11-18(22(30)26-19(24(32)40(34,35)36)12-17-9-10-25-21(17)29)27-39(33)28(13-16-7-5-4-6-8-16)20(14-38-39)23(31)37-3/h4-8,15,17-20,24,32H,9-14H2,1-3H3,(H,25,29)(H,26,30)(H,27,33)(H,34,35,36)/t17-,18-,19-,20-,24-,39+/m0/s1

CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@@H](O)S(=O)(=O)O)N[P@]2(=O)N([C@@H](CO2)C(=O)OC)Cc3ccccc3
Non polymer #3 NA

InChI=1S/Na/q+1

[Na+]
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Reference