2025-01-11_00000247|ligand|9CEK

SARS-CoV-2 3CL Protease complexed with covalent inhibitor VK20; X-ray diffraction 1.38Å
Protein #1 306 residues (100% resolved)

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ
Non polymer #2 A1AV5

InChI=1S/C22H28N4O5/c1-13(2)7-18(21(28)24-14(10-27)8-15-11-31-12-23-15)26-22(29)19-9-16-17(25-19)5-4-6-20(16)30-3/h4-6,9,11-14,18,25,27H,7-8,10H2,1-3H3,(H,24,28)(H,26,29)/t14-,18-/m0/s1

CC(C)C[C@@H](C(=O)N[C@@H](Cc1cocn1)CO)NC(=O)c2cc3c([nH]2)cccc3OC
Non polymer #3 A1AV6

InChI=1S/C16H21N3O3/c1-9(2)7-12(15(17)20)19-16(21)13-8-10-11(18-13)5-4-6-14(10)22-3/h4-6,8-9,12,18H,7H2,1-3H3,(H2,17,20)(H,19,21)/t12-/m0/s1

CC(C)C[C@@H](C(=O)N)NC(=O)c1cc2c([nH]1)cccc2OC
Non polymer #4 NA

InChI=1S/Na/q+1

[Na+]
Non polymer #5 TLA

InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m1/s1

[C@@H]([C@H](C(=O)O)O)(C(=O)O)O
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Reference