2026-06-06_00000319|ligand|9ZJ1

Crystal structure of SARS-CoV-2 3CL protease in complex with inhibitor NN-IV-169; X-ray diffraction 1.50Å
Protein #1 309 residues (98% resolved)

SNIGSGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTF

SNIGSGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTF
Non polymer #2 A1C2Q

InChI=1S/C27H43N4O8P/c1-18(2)12-24(26(34)29-22(15-32)13-21-10-11-28-25(21)33)30-27(35)37-16-23-17-38-40(36,39-19(3)4)31(23)14-20-8-6-5-7-9-20/h5-9,18-19,21-24,32H,10-17H2,1-4H3,(H,28,33)(H,29,34)(H,30,35)/t21-,22-,23-,24-,40+/m0/s1

CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)CO)NC(=O)OC[C@H]2CO[P@](=O)(N2Cc3ccccc3)OC(C)C
Non polymer #3 BR

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

[Br-]
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Reference