2026-09-05_00000050|ligand|13HO

Joint X-ray/neutron structure of deuterated SARS-CoV-2 main protease (MPro) in complex with noncovalent inhibitor KB-5; X-ray diffraction, neutron diffraction 1.90Å
Protein #1 306 residues (100% resolved)

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ
Non polymer #2 A1DEY

InChI=1S/C19H18Cl2FN5O4/c20-10-7-12(23-16(28)9-1-2-9)13(8-11(10)21)26-3-5-27(6-4-26)18(30)15-14(22)17(29)25-19(31)24-15/h7-9H,1-6H2,(H,23,28)(H2,24,25,29,31)

c1c(c(cc(c1Cl)Cl)N2CCN(CC2)C(=O)C3=C(C(=O)NC(=O)N3)F)NC(=O)C4CC4
Non polymer #3 DOD

InChI=1S/H2O/h1H2/i/hD2

[2H]O[2H]
Non polymer #4 NA

InChI=1S/Na/q+1

[Na+]
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Reference