2024-11-30_00000276|ligand|9HAK

Structure of compound 119 bound to SARS-CoV-2 main protease; X-ray diffraction 1.25Å
Protein #1 306 residues (100% resolved)

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ
Non polymer #2 A1ITI

InChI=1S/C25H29BrN4O2S/c1-3-17-13-19(26)6-5-18(17)16-30-11-10-29(9-7-22(30)24(31)28-4-2)25(32)21-14-27-15-23-20(21)8-12-33-23/h5-6,8,12-15,22H,3-4,7,9-11,16H2,1-2H3,(H,28,31)/t22-/m1/s1

CCc1cc(ccc1CN2CCN(CC[C@@H]2C(=O)NCC)C(=O)c3cncc4c3ccs4)Br
Non polymer #3 CL

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

[Cl-]
Non polymer #4 NA

InChI=1S/Na/q+1

[Na+]
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Reference