2024-08-03_00000210|ligand|8VQX

Structure of SARS-CoV-2 main protease with potent peptide aldehyde inhibitor; X-ray diffraction 1.35Å
Protein #1 326 residues (92% resolved)

GPLGSAVLQSGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQGPSHHHHHHHH

GPLGSAVLQSGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQGPSHHHHHHHH
Non polymer #2 A1ADM

InChI=1S/C23H30N4O4/c1-23(2)11-19(21(30)25-16(12-28)9-15-7-8-24-20(15)29)27(13-23)22(31)18-10-14-5-3-4-6-17(14)26-18/h3-6,10,15-16,19,26,28H,7-9,11-13H2,1-2H3,(H,24,29)(H,25,30)/t15-,16-,19-/m0/s1

CC1(C[C@H](N(C1)C(=O)c2cc3ccccc3[nH]2)C(=O)N[C@@H](C[C@@H]4CCNC4=O)CO)C
Non polymer #3 EDO

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

C(CO)O
Non polymer #4 NA

InChI=1S/Na/q+1

[Na+]
Non polymer #5 PEG

InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2

C(COCCO)O
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Reference