2025-06-28_00000108|ligand|9G0H

Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the noncovalently bound inhibitor C5N17A; X-ray diffraction 1.65Å

Protein #1 306 residues (99% resolved)

Raw Sequence ...

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ

Canonical Sequence ...

Non polymer #2 A1IHT

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-/m0/s1

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-/m0/s1

SMILES: Cc1cc(cnc1)C(=O)N2C[C@H]3CC[C@@H](C2)N3[C@@H](c4cccc(c4)F)c5cn(nn5)CCc6ccsc6

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

Non polymer #3 CL

InChI=1S/ClH/h1H/p-1

SMILES: [Cl-]

[Cl-]

Non polymer #4 DMS

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

SMILES: CS(=O)C

CS(=O)C

Non polymer #5 MG

InChI=1S/Mg/q+2

SMILES: [Mg+2]

[Mg+2]

Biounit #1 homo-dimer

Reference