2025-02-08_00000105
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ligand
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8Y42
SARS-CoV-2 3CL protease (3CLpro) in complex with compound JZD-128;
X-ray diffraction 2.35Å
Protein #1
306 residues (99% resolved)
Raw Sequence ...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ
Canonical Sequence ...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ
Non polymer #2
A1D51
InChI=1S/C27H29N5O5/c1-28-26(34)19-12-16(15-10-11-15)13-23(32(36)37)25(19)30-21-8-4-5-9-22(21)31-27(35)18-14-24(33)29-20-7-3-2-6-17(18)20/h2-3,6-7,12-15,21-22,30H,4-5,8-11H2,1H3,(H,28,34)(H,29,33)(H,31,35)/t21-,22+/m1/s1
InChI=1S/C27H29N5O5/c1-28-26(34)19-12-16(15-10-11-15)13-23(32(36)37)25(19)30-21-8-4-5-9-22(21)31-27(35)18-14-24(33)29-20-7-3-2-6-17(18)20/h2-3,6-7,12-15,21-22,30H,4-5,8-11H2,1H3,(H,28,34)(H,29,33)(H,31,35)/t21-,22+/m1/s1
SMILES: CNC(=O)c1cc(cc(c1N[C@@H]2CCCC[C@@H]2NC(=O)C3=CC(=O)Nc4c3cccc4)[N+](=O)[O-])C5CC5
CNC(=O)c1cc(cc(c1N[C@@H]2CCCC[C@@H]2NC(=O)C3=CC(=O)Nc4c3cccc4)[N+](=O)[O-])C5CC5
Biounit #1
homo-dimer
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Biounit #2
homo-dimer
Download coordinates
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Model
Reference
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