2025-01-25_00000236
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ligand
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9FHQ
Crystal structure of SARS-CoV-2 Mpro in complex with RHTCR04;
X-ray diffraction 1.70Å
Protein #1
306 residues (100% resolved)
Raw Sequence ...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ
Canonical Sequence ...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ
Non polymer #2
A1ICP
InChI=1S/C23H34N6O7/c1-23(2,3)36-22(35)28-15-10-25-11-29(21(15)34)16(8-12-4-5-12)20(33)27-14(17(30)18(24)31)9-13-6-7-26-19(13)32/h10-14,16-17,30H,4-9H2,1-3H3,(H2,24,31)(H,26,32)(H,27,33)(H,28,35)/t13-,14+,16-,17+/m0/s1
InChI=1S/C23H34N6O7/c1-23(2,3)36-22(35)28-15-10-25-11-29(21(15)34)16(8-12-4-5-12)20(33)27-14(17(30)18(24)31)9-13-6-7-26-19(13)32/h10-14,16-17,30H,4-9H2,1-3H3,(H2,24,31)(H,26,32)(H,27,33)(H,28,35)/t13-,14+,16-,17+/m0/s1
SMILES: CC(C)(C)OC(=O)NC1=CN=CN(C1=O)[C@@H](CC2CC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(C(=O)N)O
CC(C)(C)OC(=O)NC1=CN=CN(C1=O)[C@@H](CC2CC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(C(=O)N)O
Biounit #1
homo-dimer
Download coordinates
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Model
Reference
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