2026-10-10_00000223|ligand|9ZJ0

Crystal structure of SARS-CoV-2 3CL protease in complex with inhibitor NN-IV-105; X-ray diffraction 1.65Å
Protein #1 309 residues (98% resolved)

SNIGSGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTF

SNIGSGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTF
Non polymer #2 A1C2M

InChI=1S/C27H43N4O11PS/c1-17(2)12-22(25(33)29-23(26(34)44(37,38)39)13-20-10-11-28-24(20)32)30-27(35)40-15-21-16-41-43(36,42-18(3)4)31(21)14-19-8-6-5-7-9-19/h5-9,17-18,20-23,26,34H,10-16H2,1-4H3,(H,28,32)(H,29,33)(H,30,35)(H,37,38,39)/t20-,21+,22-,23-,26-,43+/m0/s1

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

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

[Cl-]
Non polymer #4 GLY

InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)

C(C(=O)O)N
Non polymer #5 SIN

InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)

C(CC(=O)O)C(=O)O
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Reference