2024-11-16_00000075|ligand|8W1T

SARS-CoV-2 Main protease bound to a non-covalent non-peptidic HTS hit; X-ray diffraction 1.76Å
Protein #1 306 residues (100% resolved)

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ
Non polymer #2 A1A21

InChI=1S/C23H21BrClN3O/c24-20-14-19(15-26-16-20)23(29)28-12-10-27(11-13-28)22(17-4-2-1-3-5-17)18-6-8-21(25)9-7-18/h1-9,14-16,22H,10-13H2/t22-/m1/s1

c1ccc(cc1)[C@H](c2ccc(cc2)Cl)N3CCN(CC3)C(=O)c4cc(cnc4)Br
Non polymer #3 A1AFD

InChI=1S/C23H21BrClN3O/c24-20-14-19(15-26-16-20)23(29)28-12-10-27(11-13-28)22(17-4-2-1-3-5-17)18-6-8-21(25)9-7-18/h1-9,14-16,22H,10-13H2/t22-/m0/s1

c1ccc(cc1)[C@@H](c2ccc(cc2)Cl)N3CCN(CC3)C(=O)c4cc(cnc4)Br
Non polymer #4 DMS

InChI=1S/C2H6OS/c1-4(2)3/h1-2H3

CS(=O)C
Non polymer #5 EDO

InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2

C(CO)O
Download coordinates
Reference