2026-04-18_00000009|ligand|11RO

Crystal Structure of SARS-CoV-2 Mpro with UM-005; X-ray diffraction 2.71Å

Protein #1 306 residues (100% resolved)

Raw Sequence ...

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ

Canonical Sequence ...

Non polymer #2 A1DAK

InChI=1S/C27H30F3N5O4/c28-27(29,30)26(39)35-22(14-18-9-5-2-6-10-18)25(38)34-21(13-17-7-3-1-4-8-17)24(37)33-20(16-31)15-19-11-12-32-23(19)36/h1-10,16,19-22,31H,11-15H2,(H,32,36)(H,33,37)(H,34,38)(H,35,39)/b31-16-/t19-,20-,21-,22+/m0/s1

InChI=1S/C27H30F3N5O4/c28-27(29,30)26(39)35-22(14-18-9-5-2-6-10-18)25(38)34-21(13-17-7-3-1-4-8-17)24(37)33-20(16-31)15-19-11-12-32-23(19)36/h1-10,16,19-22,31H,11-15H2,(H,32,36)(H,33,37)(H,34,38)(H,35,39)/b31-16-/t19-,20-,21-,22+/m0/s1

SMILES: [H]/N=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc3ccccc3)NC(=O)C(F)(F)F

[H]/N=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc3ccccc3)NC(=O)C(F)(F)F

Biounit #1 homo-dimer

Reference