2025-06-28_00000109|ligand|9G0I

Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the noncovalently bound inhibitor C5N17B; X-ray diffraction 1.67Å
Protein #1 306 residues (99% resolved)

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ
Non polymer #2 A1IHV

InChI=1S/C28H29FN6OS/c1-19-11-22(14-30-13-19)28(36)33-15-24-5-6-25(16-33)35(24)27(21-3-2-4-23(29)12-21)26-17-34(32-31-26)9-7-20-8-10-37-18-20/h2-4,8,10-14,17-18,24-25,27H,5-7,9,15-16H2,1H3/t24-,25+,27-/m1/s1

Cc1cc(cnc1)C(=O)N2C[C@H]3CC[C@@H](C2)N3[C@H](c4cccc(c4)F)c5cn(nn5)CCc6ccsc6
Non polymer #3 DMS

InChI=1S/C2H6OS/c1-4(2)3/h1-2H3

CS(=O)C
Non polymer #4 IMD

InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)/p+1

c1c[nH+]c[nH]1
Download coordinates
Reference