2024-07-06_00000327|ligand|9ASY

Crystal structure of SARS-CoV-2 3CL protease in complex with a m-chlorobenzyl 2-pyrrolidone inhibitor; X-ray diffraction 1.80Å
Protein #1 308 residues (97% resolved)

SNIGSGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT

SNIGSGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
Non polymer #2 A1AGI

InChI=1S/C26H37ClN4O9S/c1-15(2)10-20(24(34)29-21(25(35)41(37,38)39)12-17-8-9-28-23(17)33)30-26(36)40-14-19-6-7-22(32)31(19)13-16-4-3-5-18(27)11-16/h3-5,11,15,17,19-21,25,35H,6-10,12-14H2,1-2H3,(H,28,33)(H,29,34)(H,30,36)(H,37,38,39)/t17-,19-,20-,21-,25+/m0/s1

CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OC[C@@H]2CCC(=O)N2Cc3cccc(c3)Cl
Non polymer #3 A1AGJ

InChI=1S/C26H37ClN4O9S/c1-15(2)10-20(24(34)29-21(25(35)41(37,38)39)12-17-8-9-28-23(17)33)30-26(36)40-14-19-6-7-22(32)31(19)13-16-4-3-5-18(27)11-16/h3-5,11,15,17,19-21,25,35H,6-10,12-14H2,1-2H3,(H,28,33)(H,29,34)(H,30,36)(H,37,38,39)/t17-,19-,20-,21-,25-/m0/s1

CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OC[C@@H]2CCC(=O)N2Cc3cccc(c3)Cl
Non polymer #4 PG4

InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2

C(COCCOCCOCCO)O
Non polymer #5 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