2025-12-20_00000335|ligand|9X7F

Crystal structure of PDCoV 3CL protease (3CLpro) in complex with compound 1; X-ray diffraction 2.64Å

Protein #1 301 residues (99% resolved)

Raw Sequence ...

AGIKILLHPSGVVERCMVSVVYNGSALNGIWLKNVVYCPRHVIGKFRGDQWTHMVSIADCRDFIVKCPIQGIQLNVQSVKMVGALLQLTVHTNNTATPDYKFERLQPGSSMTIACAYDGIVRHVYHVVLQLNNLIYASFLNGACGSVGYTLKGKTLYLHYMHHIEFNNKTHSGTDLEGNFYGPYVDEEVIQQQTAFQYYTDNVVAQLYAHLLTVDARPKWLAQSQISIEDFNSWAANNSFANFPCEQTNMSYIMGLSQTARVPVERILNTIIQLTTNRDGACIMGSYDFECDWTPEMVYNQ

Canonical Sequence ...

Non polymer #2 A1D7G

InChI=1S/C21H34F3N5O4/c1-11(2)8-14(17(31)27-13(10-25)9-12-6-7-26-16(12)30)28-18(32)15(20(3,4)5)29-19(33)21(22,23)24/h10-15,25H,6-9H2,1-5H3,(H,26,30)(H,27,31)(H,28,32)(H,29,33)/b25-10+/t12-,13-,14-,15+/m0/s1

InChI=1S/C21H34F3N5O4/c1-11(2)8-14(17(31)27-13(10-25)9-12-6-7-26-16(12)30)28-18(32)15(20(3,4)5)29-19(33)21(22,23)24/h10-15,25H,6-9H2,1-5H3,(H,26,30)(H,27,31)(H,28,32)(H,29,33)/b25-10+/t12-,13-,14-,15+/m0/s1

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

[H]/N=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)(C)C)NC(=O)C(F)(F)F

Biounit #1 homo-dimer

Biounit #2 homo-dimer

Biounit #3 homo-dimer

Reference