2025-12-20_00000293
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ligand
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9UOS
Crystal structure of PDCoV 3CL protease (3CLpro) in complex with compound 8;
X-ray diffraction 2.73Å
Protein #1
301 residues (100% resolved)
Raw Sequence ...
AGIKILLHPSGVVERCMVSVVYNGSALNGIWLKNVVYCPRHVIGKFRGDQWTHMVSIADCRDFIVKCPIQGIQLNVQSVKMVGALLQLTVHTNNTATPDYKFERLQPGSSMTIACAYDGIVRHVYHVVLQLNNLIYASFLNGACGSVGYTLKGKTLYLHYMHHIEFNNKTHSGTDLEGNFYGPYVDEEVIQQQTAFQYYTDNVVAQLYAHLLTVDARPKWLAQSQISIEDFNSWAANNSFANFPCEQTNMSYIMGLSQTARVPVERILNTIIQLTTNRDGACIMGSYDFECDWTPEMVYNQ
Canonical Sequence ...
AGIKILLHPSGVVERCMVSVVYNGSALNGIWLKNVVYCPRHVIGKFRGDQWTHMVSIADCRDFIVKCPIQGIQLNVQSVKMVGALLQLTVHTNNTATPDYKFERLQPGSSMTIACAYDGIVRHVYHVVLQLNNLIYASFLNGACGSVGYTLKGKTLYLHYMHHIEFNNKTHSGTDLEGNFYGPYVDEEVIQQQTAFQYYTDNVVAQLYAHLLTVDARPKWLAQSQISIEDFNSWAANNSFANFPCEQTNMSYIMGLSQTARVPVERILNTIIQLTTNRDGACIMGSYDFECDWTPEMVYNQ
Non polymer #2
A1EPZ
InChI=1S/C21H33F3N4O5/c1-11(2)8-14(17(31)26-13(10-29)9-12-6-7-25-16(12)30)27-18(32)15(20(3,4)5)28-19(33)21(22,23)24/h10-15H,6-9H2,1-5H3,(H,25,30)(H,26,31)(H,27,32)(H,28,33)/t12-,13-,14-,15+/m0/s1
InChI=1S/C21H33F3N4O5/c1-11(2)8-14(17(31)26-13(10-29)9-12-6-7-25-16(12)30)27-18(32)15(20(3,4)5)28-19(33)21(22,23)24/h10-15H,6-9H2,1-5H3,(H,25,30)(H,26,31)(H,27,32)(H,28,33)/t12-,13-,14-,15+/m0/s1
SMILES: CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)NC(=O)[C@H](C(C)(C)C)NC(=O)C(F)(F)F
CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)NC(=O)[C@H](C(C)(C)C)NC(=O)C(F)(F)F
Biounit #1
homo-dimer
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Biounit #2
homo-dimer
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Biounit #3
homo-dimer
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Model
Reference
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