2025-07-26_00000247|ligand|9NSL

Room-temperature X-ray structure of SARS-CoV-2 main protease in complex with with inhibitor BBH-4; X-ray diffraction 2.00Å
Protein #1 306 residues (100% resolved)

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ
Non polymer #2 A1B21

InChI=1S/C30H50N6O4/c1-28(2,3)22(35-27(40)36-29(4,5)6)25(38)34-23(30-13-17-9-18(14-30)11-19(10-17)15-30)26(39)33-21(16-31)12-20-7-8-32-24(20)37/h16-23,31H,7-15H2,1-6H3,(H,32,37)(H,33,39)(H,34,38)(H2,35,36,40)/b31-16-/t17-,18+,19-,20-,21-,22+,23+,30-/m0/s1

[H]/N=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](C23CC4CC(C2)CC(C4)C3)NC(=O)[C@H](C(C)(C)C)NC(=O)NC(C)(C)C
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