2026-09-05_00000043|ligand|12YF

Room Temperature X-Ray Structure of SARS-CoV-2 Main Protease in Complex with noncovalent inhibitor KB-2; X-ray diffraction 2.00Å
Protein #1 306 residues (100% resolved)

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ
Non polymer #2 A1DEK

InChI=1S/C18H19Cl2N5O5S/c19-11-7-13(23-31(29,30)10-1-2-10)15(8-12(11)20)24-3-5-25(6-4-24)17(27)14-9-16(26)22-18(28)21-14/h7-10,23H,1-6H2,(H2,21,22,26,28)

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

InChI=1S/Na/q+1

[Na+]
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Reference