2025-07-19_00000184|ligand|9MVO

Crystal Structure of SARS-CoV-2 Main Protease (Mpro) in Complex with Inhibitor AVI-4692; X-ray diffraction 1.84Å

Protein #1 305 residues (100% resolved)

Raw Sequence ...

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGS(CSO)GSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTF

Canonical Sequence ...

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTF

Non polymer #2 A1BTO

InChI=1S/C28H17ClN6O2/c1-2-14-33-25(18-9-7-10-20(29)15-18)26(35-23-13-6-5-12-22(23)31-32-35)27(36)34(28(33)37)24-17-30-16-19-8-3-4-11-21(19)24/h1,3-13,15-17H,14H2

SMILES: C#CCN1C(=C(C(=O)N(C1=O)c2cncc3c2cccc3)n4c5ccccc5nn4)c6cccc(c6)Cl

C#CCN1C(=C(C(=O)N(C1=O)c2cncc3c2cccc3)n4c5ccccc5nn4)c6cccc(c6)Cl

Non polymer #3 A1BVT

InChI=1S/C28H19ClN6O2/c1-2-14-33-25(18-9-7-10-20(29)15-18)26(35-23-13-6-5-12-22(23)31-32-35)27(36)34(28(33)37)24-17-30-16-19-8-3-4-11-21(19)24/h2-13,15-17H,1,14H2

SMILES: C=CCN1C(=C(C(=O)N(C1=O)c2cncc3c2cccc3)n4c5ccccc5nn4)c6cccc(c6)Cl

C=CCN1C(=C(C(=O)N(C1=O)c2cncc3c2cccc3)n4c5ccccc5nn4)c6cccc(c6)Cl

Biounit #1 monomer

Reference