2025-04-26_00000163|ligand|9DU3

SARS-CoV-2 Mpro in complex with compound 1; X-ray diffraction 2.07Å

Protein #1 315 residues (96% resolved)

Raw Sequence ...

MSGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQLEHHHHHH

Canonical Sequence ...

Non polymer #2 A1BCX

InChI=1S/C23H30N4O5/c1-32-20-4-2-3-17-16(20)11-19(26-17)23(31)27-18(9-13-5-6-13)22(30)25-15(12-28)10-14-7-8-24-21(14)29/h2-4,11,13-15,18,26,28H,5-10,12H2,1H3,(H,24,29)(H,25,30)(H,27,31)/t14-,15?,18+/m1/s1

InChI=1S/C23H30N4O5/c1-32-20-4-2-3-17-16(20)11-19(26-17)23(31)27-18(9-13-5-6-13)22(30)25-15(12-28)10-14-7-8-24-21(14)29/h2-4,11,13-15,18,26,28H,5-10,12H2,1H3,(H,24,29)(H,25,30)(H,27,31)/t14-,15?,18+/m1/s1

SMILES: COc1cccc2c1cc([nH]2)C(=O)N[C@@H](CC3CC3)C(=O)N[C@@H](C[C@H]4CCNC4=O)CO

COc1cccc2c1cc([nH]2)C(=O)N[C@@H](CC3CC3)C(=O)N[C@@H](C[C@H]4CCNC4=O)CO

Biounit #1 homo-dimer

Reference