2025-07-12_00000102|ligand|9HFX

Crystal structure of SARS CoV-2 3CLpro (Mpro) with ALG-097558; X-ray diffraction 1.96Å

Protein #1 306 residues (99% resolved)

Raw Sequence ...

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ

Canonical Sequence ...

Non polymer #2 A1IUN

InChI=1S/C25H34ClF2N5O4/c1-24(2,3)19(32-23(37)25(26,27)28)22(36)33-11-16-12-4-5-13(8-12)17(16)18(33)21(35)31-15(10-29)9-14-6-7-30-20(14)34/h4-5,10,12-19,29H,6-9,11H2,1-3H3,(H,30,34)(H,31,35)(H,32,37)/b29-10+/t12-,13+,14+,15+,16-,17+,18+,19-/m1/s1

InChI=1S/C25H34ClF2N5O4/c1-24(2,3)19(32-23(37)25(26,27)28)22(36)33-11-16-12-4-5-13(8-12)17(16)18(33)21(35)31-15(10-29)9-14-6-7-30-20(14)34/h4-5,10,12-19,29H,6-9,11H2,1-3H3,(H,30,34)(H,31,35)(H,32,37)/b29-10+/t12-,13+,14+,15+,16-,17+,18+,19-/m1/s1

SMILES: [H]/N=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2[C@H]3[C@@H]4C[C@H]([C@H]3CN2C(=O)[C@H](C(C)(C)C)NC(=O)C(F)(F)Cl)C=C4

[H]/N=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2[C@H]3[C@@H]4C[C@H]([C@H]3CN2C(=O)[C@H](C(C)(C)C)NC(=O)C(F)(F)Cl)C=C4

Non polymer #3 EDO

InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2

SMILES: C(CO)O

C(CO)O

Biounit #1 monomer

Reference