2024-12-28_00000046|ligand|8UDX

Crystal structure of SARS-CoV-2 3CL protease with C145 sulfinic acid in complex with inhibitor 17; X-ray diffraction 1.79Å
Protein #1 306 residues (99% resolved)

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGS(CSD)GSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ
Non polymer #2 WCZ

InChI=1S/C37H44Cl2FN7O3/c1-46-15-17-47(18-16-46)14-4-13-43-35(48)23-31(19-25-7-11-30(40)12-8-25)44-37(50)34(21-27-9-10-29(38)22-32(27)39)45-36(49)33(42)20-26-5-2-3-6-28(26)24-41/h2-3,5-12,22,31,33-34H,4,13-21,23,42H2,1H3,(H,43,48)(H,44,50)(H,45,49)/t31-,33+,34+/m0/s1

CN1CCN(CC1)CCCNC(=O)C[C@H](Cc2ccc(cc2)F)NC(=O)[C@@H](Cc3ccc(cc3Cl)Cl)NC(=O)[C@@H](Cc4ccccc4C#N)N
Download coordinates
Reference