2026-06-06_00000322|ligand|9ZJ4

Crystal structure of SARS-CoV-2 3CL protease in complex with inhibitor IKR-I-45; X-ray diffraction 2.44Å
Protein #1 309 residues (98% resolved)

SNIGSGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTF

SNIGSGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTF
Non polymer #2 A1C2T

InChI=1S/C23H35N4O5P/c1-16(2)11-21(23(30)25-20(14-28)12-19-9-10-24-22(19)29)26-33(31)27(17(3)15-32-33)13-18-7-5-4-6-8-18/h4-8,14,16-17,19-21H,9-13,15H2,1-3H3,(H,24,29)(H,25,30)(H,26,31)/t17-,19-,20-,21-,33-/m0/s1

C[C@H]1CO[P@](=O)(N1Cc2ccccc2)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=O
Non polymer #3 CL

InChI=1S/ClH/h1H/p-1

[Cl-]
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Reference