2025-05-03_00000008
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ligand
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8WZ0
SARS-CoV-2 3CLpro bound to covalent inhibitor;
X-ray diffraction 2.45Å
Protein #1
306 residues (100% resolved)
Raw Sequence ...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ
Canonical Sequence ...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ
Non polymer #2
XQF
InChI=1S/C22H21ClF6N4O3/c1-20(13-10-30-12-31-11-13,19(35)32-14-6-8-21(25,26)9-7-14)33(18(34)17(23)24)15-2-4-16(5-3-15)36-22(27,28)29/h2-5,10-12,14,17H,6-9H2,1H3,(H,32,35)/t17-,20-/m1/s1
InChI=1S/C22H21ClF6N4O3/c1-20(13-10-30-12-31-11-13,19(35)32-14-6-8-21(25,26)9-7-14)33(18(34)17(23)24)15-2-4-16(5-3-15)36-22(27,28)29/h2-5,10-12,14,17H,6-9H2,1H3,(H,32,35)/t17-,20-/m1/s1
SMILES: C[C@@](c1cncnc1)(C(=O)NC2CCC(CC2)(F)F)N(c3ccc(cc3)OC(F)(F)F)C(=O)C(F)Cl
C[C@@](c1cncnc1)(C(=O)NC2CCC(CC2)(F)F)N(c3ccc(cc3)OC(F)(F)F)C(=O)C(F)Cl
Biounit #1
monomer
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Biounit #2
monomer
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Biounit #3
homo-dimer
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Model
Reference
100%