2024-12-07_00000432|ligand|9HJH

Structure of compound 1 bound to SARS-CoV-2 main protease; X-ray diffraction 1.20Å
Protein #1 306 residues (100% resolved)

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ
Non polymer #2 A1IVK

InChI=1S/C23H28BrClN4O2/c1-3-16-10-19(24)7-6-17(16)14-28-8-5-9-29(21(15-28)22(30)27-4-2)23(31)18-11-20(25)13-26-12-18/h6-7,10-13,21H,3-5,8-9,14-15H2,1-2H3,(H,27,30)/t21-/m1/s1

CCc1cc(ccc1CN2CCCN([C@H](C2)C(=O)NCC)C(=O)c3cc(cnc3)Cl)Br
Non polymer #3 BR

InChI=1S/BrH/h1H/p-1

[Br-]
Non polymer #4 EDO

InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2

C(CO)O
Non polymer #5 NA

InChI=1S/Na/q+1

[Na+]
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Reference