2025-12-20_00000336|ligand|9X7G

Crystal structure of PDCoV 3CL protease (3CLpro) in complex with compound 3; X-ray diffraction 2.57Å

Protein #1 301 residues (99% resolved)

Raw Sequence ...

AGIKILLHPSGVVERCMVSVVYNGSALNGIWLKNVVYCPRHVIGKFRGDQWTHMVSIADCRDFIVKCPIQGIQLNVQSVKMVGALLQLTVHTNNTATPDYKFERLQPGSSMTIACAYDGIVRHVYHVVLQLNNLIYASFLNGACGSVGYTLKGKTLYLHYMHHIEFNNKTHSGTDLEGNFYGPYVDEEVIQQQTAFQYYTDNVVAQLYAHLLTVDARPKWLAQSQISIEDFNSWAANNSFANFPCEQTNMSYIMGLSQTARVPVERILNTIIQLTTNRDGACIMGSYDFECDWTPEMVYNQ

Canonical Sequence ...

Non polymer #2 A1D7N

InChI=1S/C22H37N5O5S/c1-21(2,3)17(26-33(6,31)32)20(30)27-11-14-15(22(14,4)5)16(27)19(29)25-13(10-23)9-12-7-8-24-18(12)28/h10,12-17,23,26H,7-9,11H2,1-6H3,(H,24,28)(H,25,29)/b23-10+/t12-,13-,14-,15-,16-,17+/m0/s1

InChI=1S/C22H37N5O5S/c1-21(2,3)17(26-33(6,31)32)20(30)27-11-14-15(22(14,4)5)16(27)19(29)25-13(10-23)9-12-7-8-24-18(12)28/h10,12-17,23,26H,7-9,11H2,1-6H3,(H,24,28)(H,25,29)/b23-10+/t12-,13-,14-,15-,16-,17+/m0/s1

SMILES: [H]/N=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2[C@@H]3[C@@H](C3(C)C)CN2C(=O)[C@H](C(C)(C)C)NS(=O)(=O)C

[H]/N=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2[C@@H]3[C@@H](C3(C)C)CN2C(=O)[C@H](C(C)(C)C)NS(=O)(=O)C

Biounit #1 homo-dimer

Biounit #2 homo-dimer

Biounit #3 homo-dimer

Reference