2025-07-26_00000246|ligand|9NSK

Room-temperature X-ray structure of SARS-CoV-2 main protease in complex with inhibitor BBH-3; X-ray diffraction 1.90Å
Protein #1 306 residues (100% resolved)

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ
Non polymer #2 A1B20

InChI=1S/C27H40Cl2N6O4/c1-26(2,3)21(34-25(39)35-27(4,5)6)24(38)33-20(12-15-7-8-18(28)19(29)11-15)23(37)32-17(14-30)13-16-9-10-31-22(16)36/h7-8,11,14,16-17,20-21,30H,9-10,12-13H2,1-6H3,(H,31,36)(H,32,37)(H,33,38)(H2,34,35,39)/b30-14-/t16-,17-,20-,21+/m0/s1

[H]/N=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccc(c(c2)Cl)Cl)NC(=O)[C@H](C(C)(C)C)NC(=O)NC(C)(C)C
Download coordinates
Reference