2025-05-17_00000086
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ligand
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9BTR
Structure of the SARS-CoV-2 main protease in complex with inhibitor YR-C-163;
X-ray diffraction 1.90Å
Protein #1
306 residues (100% resolved)
Raw Sequence ...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ
Canonical Sequence ...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ
Non polymer #2
A1ASI
InChI=1S/C21H15Cl3N4O/c1-27-12-14-5-15(23)8-19(21(14)26-27)13-3-2-4-17(6-13)28(20(29)9-22)18-7-16(24)10-25-11-18/h2-8,10-12H,9H2,1H3
InChI=1S/C21H15Cl3N4O/c1-27-12-14-5-15(23)8-19(21(14)26-27)13-3-2-4-17(6-13)28(20(29)9-22)18-7-16(24)10-25-11-18/h2-8,10-12H,9H2,1H3
SMILES: Cn1cc2cc(cc(c2n1)c3cccc(c3)N(c4cc(cnc4)Cl)C(=O)CCl)Cl
Cn1cc2cc(cc(c2n1)c3cccc(c3)N(c4cc(cnc4)Cl)C(=O)CCl)Cl
Biounit #1
homo-dimer
Download coordinates
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Model
Reference
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