2026-06-06_00000332|ligand|9ZZH

Crystal structure of SARS-CoV-2 3CL protease in complex with inhibitor CSD-V-169; X-ray diffraction 1.87Å

Protein #1 309 residues (99% resolved)

Raw Sequence ...

SNIGSGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTF

Canonical Sequence ...

Non polymer #2 A1C4H

InChI=1S/C24H37N4O7P/c1-16(2)11-20(23(31)26-19(14-29)12-18-9-10-25-22(18)30)27-36(33)28(13-17-7-5-4-6-8-17)21(15-35-36)24(32)34-3/h4-8,16,18-21,29H,9-15H2,1-3H3,(H,25,30)(H,26,31)(H,27,33)/t18-,19-,20-,21+,36-/m0/s1

InChI=1S/C24H37N4O7P/c1-16(2)11-20(23(31)26-19(14-29)12-18-9-10-25-22(18)30)27-36(33)28(13-17-7-5-4-6-8-17)21(15-35-36)24(32)34-3/h4-8,16,18-21,29H,9-15H2,1-3H3,(H,25,30)(H,26,31)(H,27,33)/t18-,19-,20-,21+,36-/m0/s1

SMILES: CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)CO)N[P@@]2(=O)N([C@H](CO2)C(=O)OC)Cc3ccccc3

CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)CO)N[P@@]2(=O)N([C@H](CO2)C(=O)OC)Cc3ccccc3

Non polymer #3 CL

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

SMILES: [Cl-]

[Cl-]

Non polymer #4 PEG

InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2

SMILES: C(COCCO)O

C(COCCO)O

Non polymer #5 PG4

InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2

SMILES: C(COCCOCCOCCO)O

C(COCCOCCOCCO)O

Biounit #1 homo-dimer

Reference